Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetonitrile.com Output=Isavuconazole_GALJUC_2113413_PW6B95D3_opt_acetonitrile.log Initial command: /opt/g16/l1.exe "/tmp/Gau-115071.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= 115073. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision A.03, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevA.03 25-Dec-2016 17-Feb-2024 ****************************************** %mem=3000mb %nproc=4 Will use up to 4 processors via shared memory. ---------------------------------------------------------------------- # PW6B95D3/6-31g(d,p) nosymm opt=vtight freq int=ultrafine scrf(cpcm, solvent=acetonitrile) ---------------------------------------------------------------------- 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=2,74=-76,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=2/2; 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=2,74=-76,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=2/2; 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 : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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 = 0.01049 SCF Done: E(RPW6B95D3) = -1797.55930702 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0076 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30799 -24.91454 -24.90219 -19.32197 -14.57222 Alpha occ. eigenvalues -- -14.50647 -14.50121 -14.48831 -14.47447 -10.40400 Alpha occ. eigenvalues -- -10.40013 -10.39625 -10.39312 -10.37569 -10.36423 Alpha occ. eigenvalues -- -10.35965 -10.35963 -10.35912 -10.35475 -10.35306 Alpha occ. eigenvalues -- -10.34579 -10.34113 -10.34036 -10.33752 -10.33700 Alpha occ. eigenvalues -- -10.33068 -10.33026 -10.32815 -10.32748 -10.32505 Alpha occ. eigenvalues -- -10.30333 -8.09553 -6.03224 -6.02876 -6.02620 Alpha occ. eigenvalues -- -1.27095 -1.26491 -1.11711 -1.07558 -1.01539 Alpha occ. eigenvalues -- -0.94426 -0.93907 -0.90987 -0.90892 -0.87664 Alpha occ. eigenvalues -- -0.85475 -0.84030 -0.82798 -0.80427 -0.79336 Alpha occ. eigenvalues -- -0.78415 -0.76777 -0.75737 -0.70003 -0.68521 Alpha occ. eigenvalues -- -0.66933 -0.65879 -0.65211 -0.65072 -0.62971 Alpha occ. eigenvalues -- -0.61902 -0.61430 -0.58451 -0.58312 -0.56670 Alpha occ. eigenvalues -- -0.56162 -0.55783 -0.54384 -0.54024 -0.52231 Alpha occ. eigenvalues -- -0.51153 -0.50458 -0.49936 -0.49208 -0.48974 Alpha occ. eigenvalues -- -0.48225 -0.47901 -0.47115 -0.46459 -0.46247 Alpha occ. eigenvalues -- -0.45495 -0.45385 -0.45108 -0.44551 -0.44170 Alpha occ. eigenvalues -- -0.43433 -0.42653 -0.42484 -0.42187 -0.40466 Alpha occ. eigenvalues -- -0.40195 -0.39689 -0.39510 -0.38831 -0.38399 Alpha occ. eigenvalues -- -0.37886 -0.37741 -0.37209 -0.36506 -0.35996 Alpha occ. eigenvalues -- -0.35409 -0.35297 -0.32201 -0.31774 -0.30718 Alpha occ. eigenvalues -- -0.30462 -0.30303 -0.30043 -0.28759 -0.28338 Alpha occ. eigenvalues -- -0.27507 -0.25957 -0.24696 Alpha virt. eigenvalues -- -0.05960 -0.02802 -0.01550 -0.00921 0.00406 Alpha virt. eigenvalues -- 0.01579 0.01947 0.04074 0.04133 0.06167 Alpha virt. eigenvalues -- 0.08841 0.09526 0.10756 0.11135 0.11485 Alpha virt. eigenvalues -- 0.12798 0.13453 0.13841 0.14327 0.15014 Alpha virt. eigenvalues -- 0.15674 0.15844 0.16543 0.16610 0.17602 Alpha virt. eigenvalues -- 0.17781 0.18196 0.18494 0.18923 0.19054 Alpha virt. eigenvalues -- 0.19379 0.20046 0.20603 0.21405 0.22182 Alpha virt. eigenvalues -- 0.23207 0.23823 0.24157 0.24460 0.25275 Alpha virt. eigenvalues -- 0.26048 0.26832 0.27972 0.28110 0.28877 Alpha virt. eigenvalues -- 0.29666 0.30344 0.31210 0.31541 0.32928 Alpha virt. eigenvalues -- 0.33432 0.33585 0.34835 0.35592 0.37006 Alpha virt. eigenvalues -- 0.37995 0.39442 0.39784 0.40806 0.41344 Alpha virt. eigenvalues -- 0.44296 0.44630 0.45445 0.46080 0.48621 Alpha virt. eigenvalues -- 0.49618 0.50189 0.50601 0.51292 0.52099 Alpha virt. eigenvalues -- 0.52247 0.53068 0.53507 0.53929 0.54449 Alpha virt. eigenvalues -- 0.55115 0.55213 0.55932 0.56511 0.56727 Alpha virt. eigenvalues -- 0.57193 0.57957 0.58095 0.58770 0.59084 Alpha virt. eigenvalues -- 0.59423 0.59484 0.59919 0.60125 0.60595 Alpha virt. eigenvalues -- 0.61096 0.61446 0.62318 0.62704 0.63191 Alpha virt. eigenvalues -- 0.63774 0.64000 0.65538 0.66059 0.66568 Alpha virt. eigenvalues -- 0.66711 0.67257 0.68044 0.68265 0.69703 Alpha virt. eigenvalues -- 0.70106 0.70457 0.71180 0.71982 0.73155 Alpha virt. eigenvalues -- 0.73456 0.74249 0.75312 0.76032 0.76814 Alpha virt. eigenvalues -- 0.77582 0.78315 0.78878 0.79127 0.79415 Alpha virt. eigenvalues -- 0.79844 0.80269 0.80439 0.81295 0.81688 Alpha virt. eigenvalues -- 0.82033 0.82589 0.82898 0.83127 0.84546 Alpha virt. eigenvalues -- 0.84691 0.84919 0.85243 0.86163 0.86729 Alpha virt. eigenvalues -- 0.87081 0.87681 0.87974 0.88391 0.89414 Alpha virt. eigenvalues -- 0.89697 0.89811 0.90332 0.90737 0.92319 Alpha virt. eigenvalues -- 0.93206 0.93830 0.94290 0.94597 0.96089 Alpha virt. eigenvalues -- 0.96413 0.96687 0.97028 0.98935 0.99602 Alpha virt. eigenvalues -- 1.00811 1.01160 1.02355 1.02695 1.03356 Alpha virt. eigenvalues -- 1.04645 1.05258 1.06158 1.07844 1.10418 Alpha virt. eigenvalues -- 1.11147 1.11723 1.12953 1.13457 1.14287 Alpha virt. eigenvalues -- 1.14605 1.14892 1.17132 1.18268 1.18704 Alpha virt. eigenvalues -- 1.19976 1.20011 1.20942 1.21533 1.22212 Alpha virt. eigenvalues -- 1.23555 1.23953 1.25789 1.26550 1.27563 Alpha virt. eigenvalues -- 1.28162 1.30047 1.31059 1.31288 1.32687 Alpha virt. eigenvalues -- 1.33069 1.34133 1.34987 1.35542 1.36326 Alpha virt. eigenvalues -- 1.37202 1.37401 1.37588 1.37988 1.38296 Alpha virt. eigenvalues -- 1.38763 1.39461 1.40531 1.41065 1.41703 Alpha virt. eigenvalues -- 1.43842 1.44005 1.44794 1.46759 1.47147 Alpha virt. eigenvalues -- 1.47997 1.49041 1.49476 1.50112 1.50791 Alpha virt. eigenvalues -- 1.52178 1.52599 1.52919 1.54417 1.55697 Alpha virt. eigenvalues -- 1.57802 1.58790 1.59508 1.61283 1.63685 Alpha virt. eigenvalues -- 1.64373 1.66475 1.67115 1.68127 1.69987 Alpha virt. eigenvalues -- 1.70388 1.74320 1.75071 1.75323 1.76154 Alpha virt. eigenvalues -- 1.76813 1.77323 1.77702 1.79391 1.79836 Alpha virt. eigenvalues -- 1.80545 1.81338 1.81981 1.82668 1.83217 Alpha virt. eigenvalues -- 1.83762 1.85083 1.85672 1.86182 1.86970 Alpha virt. eigenvalues -- 1.87942 1.88167 1.89160 1.90532 1.91560 Alpha virt. eigenvalues -- 1.92155 1.92878 1.92988 1.93321 1.93683 Alpha virt. eigenvalues -- 1.94032 1.94690 1.95277 1.95778 1.96570 Alpha virt. eigenvalues -- 1.97003 1.97518 1.98140 1.98418 1.99180 Alpha virt. eigenvalues -- 2.00178 2.01779 2.02120 2.03197 2.04688 Alpha virt. eigenvalues -- 2.05897 2.06535 2.06738 2.07456 2.08571 Alpha virt. eigenvalues -- 2.09317 2.10420 2.10769 2.11246 2.11944 Alpha virt. eigenvalues -- 2.13037 2.13564 2.14857 2.16347 2.16508 Alpha virt. eigenvalues -- 2.17957 2.18582 2.21125 2.22710 2.23242 Alpha virt. eigenvalues -- 2.24289 2.24635 2.25186 2.26175 2.26996 Alpha virt. eigenvalues -- 2.27645 2.27941 2.28633 2.29328 2.29652 Alpha virt. eigenvalues -- 2.30577 2.31950 2.32754 2.33175 2.33891 Alpha virt. eigenvalues -- 2.34895 2.35416 2.36317 2.36926 2.37990 Alpha virt. eigenvalues -- 2.39513 2.40030 2.40389 2.40716 2.41200 Alpha virt. eigenvalues -- 2.41766 2.43685 2.44113 2.44526 2.46133 Alpha virt. eigenvalues -- 2.47256 2.48630 2.48772 2.49677 2.50445 Alpha virt. eigenvalues -- 2.51037 2.51672 2.52935 2.53374 2.54321 Alpha virt. eigenvalues -- 2.54888 2.56517 2.57453 2.58049 2.58773 Alpha virt. eigenvalues -- 2.59169 2.59618 2.61652 2.62201 2.62561 Alpha virt. eigenvalues -- 2.63876 2.64023 2.64554 2.65343 2.66047 Alpha virt. eigenvalues -- 2.66361 2.68604 2.69116 2.69860 2.70776 Alpha virt. eigenvalues -- 2.71841 2.73025 2.74156 2.75349 2.76097 Alpha virt. eigenvalues -- 2.77056 2.77553 2.80074 2.81801 2.81965 Alpha virt. eigenvalues -- 2.82356 2.83236 2.84631 2.86249 2.88345 Alpha virt. eigenvalues -- 2.89612 2.90859 2.91852 2.93547 2.95617 Alpha virt. eigenvalues -- 2.97155 2.97546 3.01808 3.03013 3.05335 Alpha virt. eigenvalues -- 3.05603 3.06147 3.07575 3.09097 3.12398 Alpha virt. eigenvalues -- 3.15772 3.17204 3.18908 3.19082 3.21263 Alpha virt. eigenvalues -- 3.23510 3.25482 3.26280 3.29586 3.32989 Alpha virt. eigenvalues -- 3.35940 3.36335 3.38382 3.39416 3.45626 Alpha virt. eigenvalues -- 3.46595 3.47440 3.48131 3.49703 3.51357 Alpha virt. eigenvalues -- 3.52327 3.57015 3.58984 3.78462 3.78935 Alpha virt. eigenvalues -- 3.83175 3.94515 4.03949 4.05145 4.07440 Alpha virt. eigenvalues -- 4.09329 4.10425 4.12618 4.13210 4.14027 Alpha virt. eigenvalues -- 4.17898 4.19384 4.25211 4.25946 4.30183 Alpha virt. eigenvalues -- 4.32237 4.36538 4.40759 4.41190 4.42692 Alpha virt. eigenvalues -- 4.44807 4.47300 4.52163 4.62048 4.63225 Alpha virt. eigenvalues -- 4.68516 4.76870 4.84142 4.89772 5.32380 Alpha virt. eigenvalues -- 5.82276 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.284155 -0.000072 0.000000 -0.000379 -0.000027 -0.000000 2 F -0.000072 9.123220 0.000000 0.000021 -0.001262 -0.000005 3 F 0.000000 0.000000 9.098440 0.000000 -0.000000 0.000000 4 O -0.000379 0.000021 0.000000 8.230803 -0.002866 0.004168 5 N -0.000027 -0.001262 -0.000000 -0.002866 6.724525 0.287826 6 N -0.000000 -0.000005 0.000000 0.004168 0.287826 6.789438 7 N -0.000000 0.000024 0.000000 -0.000000 -0.077478 -0.067812 8 N -0.084303 -0.000000 0.000000 -0.014372 0.000082 -0.000017 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.000000 -0.000002 -0.000000 0.000197 -0.114697 0.472334 11 C -0.000000 -0.000835 -0.000000 0.000004 0.381725 -0.105608 12 C 0.001349 -0.002260 0.000000 -0.054181 0.256202 -0.052464 13 C 0.000945 0.000471 -0.000033 0.222900 -0.050202 -0.001500 14 C -0.057749 -0.007484 0.000000 -0.049052 0.003596 0.000086 15 C 0.001087 0.000032 -0.000000 -0.006690 -0.000096 0.000000 16 C 0.316753 0.000174 -0.000000 -0.009688 0.000202 -0.000015 17 C 0.316256 -0.000000 0.000000 -0.000035 -0.000000 0.000000 18 C -0.079394 0.000000 0.000000 0.000414 -0.000001 -0.000002 19 C -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 20 C 0.003702 -0.000000 -0.000000 0.000076 -0.000000 -0.000000 21 C 0.000250 -0.000000 -0.000000 0.000000 0.000000 0.000000 22 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000018 -0.000000 0.000000 -0.000001 0.000000 0.000000 25 C 0.000070 -0.000000 -0.000000 -0.000095 0.000000 0.000000 26 C -0.000211 -0.060727 0.003654 -0.052801 -0.005304 -0.000530 27 C 0.000003 0.003019 -0.039110 -0.009546 0.000661 0.000227 28 C -0.000000 -0.000063 0.285821 0.000837 -0.000023 -0.000009 29 C 0.000000 0.002981 -0.043966 -0.000007 0.000026 0.000001 30 C -0.000001 -0.044546 0.003372 -0.000061 0.000007 0.000004 31 C -0.000034 0.267710 0.000130 0.003241 -0.001526 0.000057 32 H 0.000000 -0.000000 -0.000000 0.000002 0.005627 -0.048933 33 H -0.000000 0.006116 -0.000000 -0.000002 -0.045625 0.003430 34 H 0.000937 0.000002 -0.000000 0.285341 -0.000333 0.001104 35 H -0.002186 0.013780 -0.000000 0.003611 0.000053 -0.000003 36 H -0.028646 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000043 -0.000000 0.000000 0.000000 -0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000052 -0.000000 0.000000 0.000065 0.000000 -0.000001 41 H 0.000001 -0.000016 -0.000965 0.015901 -0.000068 0.000063 42 H -0.000000 -0.000019 -0.001102 0.000000 0.000000 0.000000 43 H 0.000000 -0.000283 -0.000018 0.000000 0.000000 0.000000 44 H 0.000778 0.009937 -0.000000 0.003555 -0.033430 0.003508 45 H -0.000761 0.000188 -0.000000 -0.003924 -0.031769 0.002840 46 H 0.000115 -0.000004 0.000000 0.012812 -0.000001 -0.000000 47 H 0.002413 -0.000001 -0.000000 0.000253 0.000001 0.000000 48 H -0.000242 0.000007 -0.000001 -0.000111 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.084303 -0.000000 -0.000000 -0.000000 0.001349 2 F 0.000024 -0.000000 0.000000 -0.000002 -0.000835 -0.002260 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 4 O -0.000000 -0.014372 -0.000000 0.000197 0.000004 -0.054181 5 N -0.077478 0.000082 0.000000 -0.114697 0.381725 0.256202 6 N -0.067812 -0.000017 -0.000000 0.472334 -0.105608 -0.052464 7 N 6.757113 0.000000 0.000000 0.458740 0.508644 0.006175 8 N 0.000000 6.954288 -0.000000 -0.000000 -0.000001 -0.008061 9 N 0.000000 -0.000000 6.712473 -0.000000 -0.000000 0.000000 10 C 0.458740 -0.000000 -0.000000 4.687421 -0.123590 0.008293 11 C 0.508644 -0.000001 -0.000000 -0.123590 4.690497 -0.035505 12 C 0.006175 -0.008061 0.000000 0.008293 -0.035505 5.011182 13 C -0.000010 -0.000859 -0.000000 0.000407 -0.004991 0.331185 14 C -0.000000 -0.063850 0.000000 0.000010 0.000076 -0.065957 15 C 0.000000 -0.005746 -0.000000 -0.000000 -0.000000 0.005459 16 C -0.000000 0.412895 0.000000 0.000000 -0.000010 -0.008587 17 C -0.000000 -0.104841 -0.000000 0.000000 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-0.000055 -0.000031 35 H 0.000006 0.001649 0.000062 0.005029 -0.003226 -0.003478 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000099 0.000000 -0.000000 41 H 0.000010 -0.000023 -0.000018 0.000107 0.000004 -0.000001 42 H -0.005456 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.537814 -0.000000 -0.000000 0.000000 -0.000000 -0.000001 44 H -0.000000 0.538128 -0.019684 -0.000016 -0.000007 -0.000009 45 H -0.000000 -0.019684 0.538002 -0.000009 0.000000 -0.000002 46 H 0.000000 -0.000016 -0.000009 0.563548 -0.026830 -0.026312 47 H -0.000000 -0.000007 0.000000 -0.026830 0.564948 -0.025837 48 H -0.000001 -0.000009 -0.000002 -0.026312 -0.025837 0.562820 Mulliken charges: 1 1 S 0.325165 2 F -0.310100 3 F -0.306221 4 O -0.580390 5 N -0.295822 6 N -0.288184 7 N -0.514529 8 N -0.515299 9 N -0.518423 10 C 0.201931 11 C 0.289018 12 C -0.058663 13 C 0.219767 14 C -0.138844 15 C -0.320530 16 C 0.060582 17 C -0.360844 18 C 0.256771 19 C 0.260016 20 C 0.067609 21 C -0.130696 22 C -0.091704 23 C 0.044939 24 C -0.087245 25 C -0.123032 26 C -0.015366 27 C -0.155260 28 C 0.345594 29 C -0.155613 30 C -0.149310 31 C 0.312851 32 H 0.140920 33 H 0.164259 34 H 0.339656 35 H 0.147345 36 H 0.185469 37 H 0.137779 38 H 0.149609 39 H 0.148731 40 H 0.143741 41 H 0.153208 42 H 0.147711 43 H 0.151279 44 H 0.161101 45 H 0.161610 46 H 0.133482 47 H 0.132868 48 H 0.133064 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325165 2 F -0.310100 3 F -0.306221 4 O -0.240734 5 N -0.295822 6 N -0.288184 7 N -0.514529 8 N -0.515299 9 N -0.518423 10 C 0.342851 11 C 0.453276 12 C 0.264049 13 C 0.219767 14 C 0.008501 15 C 0.078883 16 C 0.060582 17 C -0.175375 18 C 0.256771 19 C 0.260016 20 C 0.067609 21 C 0.007083 22 C 0.057905 23 C 0.044939 24 C 0.061486 25 C 0.020710 26 C -0.015366 27 C -0.002052 28 C 0.345594 29 C -0.007902 30 C 0.001969 31 C 0.312851 Electronic spatial extent (au): = 100057.0710 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7019 Y= 0.7137 Z= -2.2466 Tot= 10.9584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.1893 YY= -196.9525 ZZ= -222.9757 XY= -86.7853 XZ= -81.5180 YZ= 5.1195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5166 YY= 7.7534 ZZ= -18.2699 XY= -86.7853 XZ= -81.5180 YZ= 5.1195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -262.1972 YYY= -5154.7119 ZZZ= -3804.8699 XYY= -902.3272 XXY= -1607.1121 XXZ= -1168.6838 XZZ= -917.8603 YZZ= -1423.4321 YYZ= -1073.9400 XYZ= -502.3227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3583.6517 YYYY= -95432.3728 ZZZZ= -57872.8982 XXXY= -1839.4100 XXXZ= -2397.3084 YYYX= -10621.0307 YYYZ= -25731.0684 ZZZX= -11380.2630 ZZZY= -22399.9733 XXYY= -15324.0468 XXZZ= -10410.4233 YYZZ= -20306.3140 XXYZ= -8063.9236 YYXZ= -4428.5430 ZZXY= -4884.7852 N-N= 3.133271625043D+03 E-N=-1.047006232036D+04 KE= 1.783988044509D+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 0.000908112 -0.000646370 0.000642929 2 9 0.001570950 -0.000717421 -0.000936232 3 9 0.002684380 -0.001064173 -0.001685455 4 8 0.003490091 0.000341851 0.000564432 5 7 0.000100553 0.002453871 -0.001861074 6 7 -0.000019994 0.001586017 -0.001324643 7 7 0.003134463 0.000334431 0.000410713 8 7 0.002009020 -0.000097250 -0.000826956 9 7 0.001203907 -0.000728611 0.001066216 10 6 0.003178360 0.000578618 0.000573832 11 6 -0.004522302 -0.003895193 0.001237977 12 6 -0.002814368 -0.001425172 0.000431949 13 6 -0.002404665 0.000571653 -0.000920326 14 6 -0.000052336 0.000519109 0.000077213 15 6 0.000259376 0.000241242 -0.000197850 16 6 -0.001734884 0.000524512 0.000731635 17 6 -0.000217349 0.000003708 -0.000244242 18 6 -0.000257234 0.000386525 -0.000211241 19 6 -0.001760045 0.001130875 -0.001753667 20 6 -0.000388095 0.000103681 -0.000325311 21 6 -0.000863620 0.000524064 0.000914484 22 6 -0.000233180 -0.000048220 0.001528987 23 6 -0.000243496 0.000158679 -0.000131705 24 6 0.001569180 -0.000656026 -0.000838923 25 6 0.000542824 -0.000195544 -0.000317366 26 6 -0.000068892 0.000058739 0.000650598 27 6 0.000669154 0.000205406 -0.000391832 28 6 -0.003169820 0.001071981 0.002149587 29 6 0.000582377 -0.000041265 -0.000486852 30 6 -0.000209062 0.000322903 -0.000089763 31 6 -0.001415208 0.000612944 0.000821593 32 1 0.000429545 0.000097518 0.000091625 33 1 -0.000061697 -0.000097307 0.000330570 34 1 -0.001538352 -0.001469407 0.001011954 35 1 0.000357023 -0.000476122 0.000136155 36 1 -0.000343255 0.000257424 0.000089595 37 1 0.000252482 -0.000378441 0.000086662 38 1 -0.000544582 0.000264287 -0.000154796 39 1 -0.000139504 0.000058839 -0.000460394 40 1 0.000352813 -0.000254804 0.000134709 41 1 -0.000119254 -0.000298058 -0.000487914 42 1 -0.000388426 0.000155633 -0.000058566 43 1 0.000171404 -0.000095595 -0.000217875 44 1 0.000618868 -0.000194173 0.000348861 45 1 -0.000489655 0.000289407 -0.000144621 46 1 -0.000053280 -0.000428196 0.000105022 47 1 0.000219391 0.000416601 0.000061125 48 1 -0.000251718 -0.000063176 -0.000130821 ------------------------------------------------------------------- Cartesian Forces: Max 0.004522302 RMS 0.001108502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004695279 RMS 0.000706531 Search for a local minimum. Step number 1 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00382 0.00542 0.00780 Eigenvalues --- 0.01189 0.01215 0.01307 0.01524 0.01683 Eigenvalues --- 0.01717 0.01717 0.01745 0.01758 0.01845 Eigenvalues --- 0.02048 0.02124 0.02125 0.02186 0.02193 Eigenvalues --- 0.02224 0.02227 0.02228 0.02231 0.02256 Eigenvalues --- 0.02263 0.02263 0.02279 0.02286 0.02294 Eigenvalues --- 0.02297 0.02305 0.02318 0.02320 0.02392 Eigenvalues --- 0.02489 0.02549 0.02585 0.04111 0.04221 Eigenvalues --- 0.04694 0.05039 0.05429 0.05623 0.05725 Eigenvalues --- 0.05825 0.05988 0.07246 0.09613 0.12912 Eigenvalues --- 0.15994 0.15997 0.15999 0.15999 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16187 Eigenvalues --- 0.16566 0.17418 0.17761 0.22000 0.22044 Eigenvalues --- 0.22382 0.22967 0.23132 0.23502 0.23683 Eigenvalues --- 0.23964 0.24000 0.24605 0.24924 0.24993 Eigenvalues --- 0.24998 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.26682 0.27896 0.29517 Eigenvalues --- 0.30662 0.31322 0.32489 0.33537 0.34755 Eigenvalues --- 0.34952 0.34982 0.35052 0.35068 0.35118 Eigenvalues --- 0.35837 0.35947 0.35952 0.35996 0.36003 Eigenvalues --- 0.36039 0.36219 0.36220 0.36288 0.36368 Eigenvalues --- 0.36482 0.39865 0.41258 0.42176 0.42899 Eigenvalues --- 0.43432 0.43834 0.45514 0.46042 0.46092 Eigenvalues --- 0.47220 0.47309 0.47455 0.47802 0.47935 Eigenvalues --- 0.48452 0.48781 0.48910 0.49537 0.52339 Eigenvalues --- 0.53316 0.53558 0.54620 0.57326 0.59082 Eigenvalues --- 0.62584 0.64326 1.28692 RFO step: Lambda=-7.05389062D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06066967 RMS(Int)= 0.00052084 Iteration 2 RMS(Cart)= 0.00119824 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27788 -0.00052 0.00000 -0.00166 -0.00166 3.27622 R2 3.23835 -0.00091 0.00000 -0.00277 -0.00277 3.23558 R3 2.56660 -0.00195 0.00000 -0.00365 -0.00365 2.56295 R4 2.53121 0.00333 0.00000 0.00580 0.00580 2.53702 R5 2.64683 0.00247 0.00000 0.00541 0.00541 2.65224 R6 1.83137 0.00172 0.00000 0.00320 0.00320 1.83457 R7 2.54717 0.00176 0.00000 0.00287 0.00287 2.55004 R8 2.54392 -0.00304 0.00000 -0.00564 -0.00564 2.53828 R9 2.71738 0.00242 0.00000 0.00606 0.00606 2.72344 R10 2.49112 0.00038 0.00000 0.00066 0.00066 2.49178 R11 2.56333 -0.00011 0.00000 0.00012 0.00012 2.56344 R12 2.48332 0.00470 0.00000 0.00753 0.00753 2.49084 R13 2.45687 0.00054 0.00000 0.00084 0.00085 2.45772 R14 2.60013 0.00025 0.00000 0.00058 0.00058 2.60071 R15 2.18950 0.00176 0.00000 0.00137 0.00137 2.19087 R16 2.03510 0.00045 0.00000 0.00123 0.00123 2.03633 R17 2.03633 -0.00012 0.00000 -0.00032 -0.00032 2.03601 R18 2.92365 -0.00014 0.00000 -0.00051 -0.00051 2.92314 R19 2.05484 -0.00065 0.00000 -0.00185 -0.00185 2.05299 R20 2.05564 -0.00030 0.00000 -0.00085 -0.00085 2.05478 R21 2.95115 -0.00085 0.00000 -0.00317 -0.00317 2.94798 R22 2.86662 0.00078 0.00000 0.00254 0.00254 2.86915 R23 2.88938 -0.00003 0.00000 -0.00012 -0.00012 2.88926 R24 2.83258 -0.00019 0.00000 -0.00059 -0.00059 2.83199 R25 2.06074 -0.00059 0.00000 -0.00169 -0.00169 2.05905 R26 2.05591 0.00022 0.00000 0.00063 0.00063 2.05654 R27 2.05753 -0.00040 0.00000 -0.00114 -0.00114 2.05638 R28 2.05704 0.00009 0.00000 0.00027 0.00027 2.05731 R29 2.58322 0.00025 0.00000 0.00047 0.00047 2.58369 R30 2.03334 0.00022 0.00000 0.00059 0.00059 2.03393 R31 2.77040 -0.00030 0.00000 -0.00083 -0.00083 2.76957 R32 2.69879 -0.00096 0.00000 -0.00233 -0.00233 2.69646 R33 2.64111 0.00100 0.00000 0.00216 0.00216 2.64327 R34 2.64014 0.00121 0.00000 0.00261 0.00260 2.64274 R35 2.61006 -0.00022 0.00000 -0.00045 -0.00045 2.60961 R36 2.04337 -0.00034 0.00000 -0.00094 -0.00094 2.04243 R37 2.64153 0.00109 0.00000 0.00240 0.00240 2.64393 R38 2.04157 -0.00006 0.00000 -0.00017 -0.00017 2.04141 R39 2.63946 0.00090 0.00000 0.00196 0.00196 2.64142 R40 2.61238 -0.00041 0.00000 -0.00084 -0.00084 2.61154 R41 2.04165 0.00002 0.00000 0.00007 0.00007 2.04172 R42 2.04076 -0.00008 0.00000 -0.00021 -0.00021 2.04055 R43 2.62798 0.00076 0.00000 0.00163 0.00163 2.62962 R44 2.62573 0.00032 0.00000 0.00071 0.00071 2.62645 R45 2.61305 -0.00003 0.00000 -0.00009 -0.00009 2.61296 R46 2.03738 -0.00007 0.00000 -0.00019 -0.00019 2.03720 R47 2.61276 0.00001 0.00000 -0.00003 -0.00003 2.61273 R48 2.62203 -0.00001 0.00000 -0.00005 -0.00005 2.62197 R49 2.04021 0.00007 0.00000 0.00019 0.00019 2.04040 R50 2.60774 0.00050 0.00000 0.00103 0.00103 2.60877 R51 2.04088 -0.00011 0.00000 -0.00030 -0.00030 2.04058 A1 1.56068 0.00014 0.00000 0.00017 0.00018 1.56085 A2 1.86474 -0.00138 0.00000 -0.00856 -0.00856 1.85618 A3 1.91596 -0.00065 0.00000 -0.00342 -0.00342 1.91254 A4 2.11967 0.00145 0.00000 0.00617 0.00617 2.12584 A5 2.24492 -0.00081 0.00000 -0.00286 -0.00286 2.24206 A6 1.78092 0.00239 0.00000 0.00901 0.00902 1.78993 A7 1.78368 0.00098 0.00000 0.00566 0.00566 1.78935 A8 1.95956 -0.00108 0.00000 -0.00392 -0.00392 1.95565 A9 2.01601 -0.00244 0.00000 -0.01010 -0.01009 2.00592 A10 2.11951 0.00124 0.00000 0.00520 0.00520 2.12471 A11 2.14763 0.00119 0.00000 0.00490 0.00490 2.15253 A12 1.92816 -0.00028 0.00000 -0.00115 -0.00116 1.92700 A13 2.13674 -0.00009 0.00000 -0.00088 -0.00088 2.13586 A14 2.21824 0.00037 0.00000 0.00200 0.00200 2.22024 A15 1.97405 -0.00118 0.00000 -0.00506 -0.00506 1.96899 A16 1.88671 0.00007 0.00000 -0.00138 -0.00137 1.88534 A17 1.87851 0.00060 0.00000 0.00397 0.00398 1.88249 A18 1.92570 0.00071 0.00000 0.00407 0.00407 1.92976 A19 1.89643 0.00021 0.00000 0.00127 0.00127 1.89770 A20 1.90079 -0.00040 0.00000 -0.00290 -0.00290 1.89789 A21 1.92038 -0.00031 0.00000 -0.00608 -0.00610 1.91428 A22 1.92719 -0.00043 0.00000 -0.00504 -0.00509 1.92210 A23 1.86251 0.00056 0.00000 0.00750 0.00751 1.87002 A24 1.90328 -0.00006 0.00000 -0.00307 -0.00310 1.90017 A25 1.93791 -0.00020 0.00000 0.00072 0.00074 1.93865 A26 1.91250 0.00044 0.00000 0.00614 0.00614 1.91864 A27 1.93822 0.00052 0.00000 0.00075 0.00073 1.93895 A28 1.91928 -0.00133 0.00000 -0.01047 -0.01047 1.90881 A29 1.87950 0.00042 0.00000 0.00550 0.00551 1.88501 A30 1.91685 0.00045 0.00000 0.00008 0.00006 1.91691 A31 1.91403 -0.00047 0.00000 -0.00041 -0.00042 1.91361 A32 1.89514 0.00040 0.00000 0.00475 0.00476 1.89990 A33 1.91373 0.00041 0.00000 0.00342 0.00341 1.91714 A34 1.93112 -0.00053 0.00000 -0.00462 -0.00462 1.92650 A35 1.92708 0.00019 0.00000 0.00167 0.00167 1.92875 A36 1.90100 -0.00005 0.00000 -0.00126 -0.00126 1.89973 A37 1.89441 -0.00002 0.00000 0.00249 0.00248 1.89689 A38 1.89587 -0.00001 0.00000 -0.00165 -0.00165 1.89422 A39 1.98504 0.00055 0.00000 0.00229 0.00228 1.98732 A40 2.14216 0.00125 0.00000 0.00494 0.00493 2.14709 A41 2.15597 -0.00180 0.00000 -0.00719 -0.00720 2.14878 A42 1.92917 -0.00014 0.00000 -0.00076 -0.00077 1.92840 A43 2.11098 -0.00028 0.00000 -0.00174 -0.00174 2.10924 A44 2.24270 0.00042 0.00000 0.00262 0.00262 2.24532 A45 1.99028 0.00052 0.00000 0.00222 0.00222 1.99250 A46 2.08533 -0.00014 0.00000 -0.00062 -0.00062 2.08471 A47 2.20752 -0.00039 0.00000 -0.00160 -0.00160 2.20592 A48 2.11673 -0.00047 0.00000 -0.00191 -0.00191 2.11482 A49 2.09139 -0.00009 0.00000 -0.00041 -0.00041 2.09098 A50 2.07506 0.00056 0.00000 0.00232 0.00232 2.07738 A51 2.10858 -0.00031 0.00000 -0.00122 -0.00122 2.10736 A52 2.09496 0.00042 0.00000 0.00225 0.00225 2.09721 A53 2.07946 -0.00010 0.00000 -0.00098 -0.00098 2.07849 A54 2.09217 -0.00061 0.00000 -0.00253 -0.00253 2.08964 A55 2.10305 -0.00033 0.00000 -0.00267 -0.00267 2.10039 A56 2.08792 0.00094 0.00000 0.00520 0.00520 2.09312 A57 2.09470 -0.00039 0.00000 -0.00165 -0.00165 2.09305 A58 2.09839 -0.00082 0.00000 -0.00337 -0.00337 2.09502 A59 2.09010 0.00121 0.00000 0.00502 0.00502 2.09512 A60 2.09331 -0.00086 0.00000 -0.00372 -0.00372 2.08959 A61 2.08816 0.00092 0.00000 0.00490 0.00490 2.09306 A62 2.10172 -0.00006 0.00000 -0.00119 -0.00119 2.10053 A63 2.10710 0.00001 0.00000 0.00014 0.00014 2.10724 A64 2.07833 0.00045 0.00000 0.00277 0.00277 2.08111 A65 2.09773 -0.00046 0.00000 -0.00291 -0.00291 2.09482 A66 2.10060 0.00088 0.00000 0.00341 0.00341 2.10401 A67 2.13658 -0.00023 0.00000 -0.00099 -0.00099 2.13559 A68 2.04600 -0.00065 0.00000 -0.00243 -0.00242 2.04358 A69 2.09019 0.00007 0.00000 0.00037 0.00037 2.09056 A70 2.08740 0.00034 0.00000 0.00219 0.00218 2.08958 A71 2.10555 -0.00041 0.00000 -0.00249 -0.00251 2.10304 A72 2.07184 -0.00055 0.00000 -0.00214 -0.00215 2.06970 A73 2.07432 0.00007 0.00000 0.00034 0.00034 2.07466 A74 2.13702 0.00048 0.00000 0.00181 0.00181 2.13883 A75 2.06503 -0.00033 0.00000 -0.00163 -0.00163 2.06340 A76 2.09480 0.00057 0.00000 0.00337 0.00337 2.09817 A77 2.12333 -0.00024 0.00000 -0.00172 -0.00172 2.12161 A78 2.07739 0.00004 0.00000 0.00020 0.00020 2.07760 A79 2.12432 -0.00029 0.00000 -0.00180 -0.00180 2.12252 A80 2.08146 0.00025 0.00000 0.00161 0.00161 2.08306 A81 2.07659 -0.00046 0.00000 -0.00195 -0.00195 2.07463 A82 2.05562 0.00008 0.00000 0.00021 0.00021 2.05583 A83 2.15071 0.00039 0.00000 0.00168 0.00168 2.15239 A84 3.13958 0.00012 0.00000 0.00678 0.00678 3.14636 A85 3.14421 -0.00013 0.00000 -0.00717 -0.00717 3.13704 D1 -0.00065 -0.00002 0.00000 -0.00176 -0.00176 -0.00241 D2 3.13545 0.00007 0.00000 0.00485 0.00487 3.14032 D3 0.00628 0.00002 0.00000 0.00125 0.00125 0.00754 D4 -3.10944 -0.00009 0.00000 -0.00346 -0.00345 -3.11288 D5 1.14841 0.00068 0.00000 0.04330 0.04332 1.19173 D6 -0.95341 0.00123 0.00000 0.05429 0.05427 -0.89914 D7 -3.03071 0.00060 0.00000 0.04525 0.04525 -2.98546 D8 0.00644 0.00002 0.00000 0.00082 0.00082 0.00726 D9 3.07641 -0.00005 0.00000 -0.00080 -0.00081 3.07561 D10 -0.00874 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-0.00076 0.00957 D29 3.14081 0.00000 0.00000 -0.00002 -0.00001 3.14079 D30 1.20655 0.00059 0.00000 0.03856 0.03856 1.24512 D31 -2.96044 -0.00017 0.00000 0.02659 0.02660 -2.93384 D32 -0.85144 0.00021 0.00000 0.03267 0.03267 -0.81877 D33 -2.96093 0.00038 0.00000 0.03623 0.03623 -2.92471 D34 -0.84474 -0.00038 0.00000 0.02426 0.02426 -0.82048 D35 1.26426 0.00000 0.00000 0.03034 0.03034 1.29459 D36 -0.87818 0.00044 0.00000 0.03590 0.03589 -0.84229 D37 1.23800 -0.00032 0.00000 0.02392 0.02393 1.26193 D38 -2.93618 0.00006 0.00000 0.03000 0.03000 -2.90618 D39 -0.96035 -0.00060 0.00000 -0.04821 -0.04820 -1.00855 D40 1.16495 -0.00059 0.00000 -0.05470 -0.05468 1.11027 D41 -3.05618 -0.00060 0.00000 -0.05162 -0.05161 -3.10779 D42 -3.07239 0.00009 0.00000 -0.03556 -0.03556 -3.10796 D43 -0.94709 0.00010 0.00000 -0.04205 -0.04205 -0.98914 D44 1.11497 0.00009 0.00000 -0.03897 -0.03898 1.07599 D45 1.08631 0.00010 0.00000 -0.03835 -0.03835 1.04796 D46 -3.07157 0.00011 0.00000 -0.04484 -0.04484 -3.11641 D47 -1.00951 0.00010 0.00000 -0.04176 -0.04177 -1.05128 D48 0.06410 0.00025 0.00000 0.02936 0.02938 0.09348 D49 -3.07967 0.00021 0.00000 0.02686 0.02687 -3.05280 D50 2.15691 0.00011 0.00000 0.02703 0.02703 2.18393 D51 -0.98687 0.00007 0.00000 0.02452 0.02452 -0.96235 D52 -2.02273 0.00019 0.00000 0.02768 0.02767 -1.99506 D53 1.11669 0.00015 0.00000 0.02518 0.02516 1.14185 D54 1.01117 -0.00033 0.00000 0.00269 0.00269 1.01386 D55 3.10837 -0.00046 0.00000 0.00040 0.00039 3.10876 D56 -1.07535 -0.00069 0.00000 -0.00358 -0.00358 -1.07893 D57 -1.11555 0.00070 0.00000 0.01533 0.01534 -1.10021 D58 0.98165 0.00056 0.00000 0.01304 0.01304 0.99469 D59 3.08112 0.00033 0.00000 0.00906 0.00906 3.09018 D60 3.08635 0.00022 0.00000 0.00971 0.00971 3.09606 D61 -1.09964 0.00008 0.00000 0.00742 0.00741 -1.09223 D62 0.99983 -0.00015 0.00000 0.00344 0.00344 1.00327 D63 2.30278 0.00009 0.00000 0.01977 0.01976 2.32254 D64 -0.84485 0.00020 0.00000 0.02706 0.02705 -0.81781 D65 -1.84243 0.00016 0.00000 0.01387 0.01388 -1.82855 D66 1.29313 0.00027 0.00000 0.02115 0.02116 1.31429 D67 0.25040 0.00011 0.00000 0.01631 0.01632 0.26672 D68 -2.89723 0.00021 0.00000 0.02360 0.02360 -2.87363 D69 -0.01062 -0.00002 0.00000 -0.00059 -0.00059 -0.01121 D70 -3.14018 -0.00002 0.00000 -0.00140 -0.00141 -3.14158 D71 3.10262 0.00009 0.00000 0.00448 0.00448 3.10711 D72 -0.02694 0.00008 0.00000 0.00366 0.00367 -0.02327 D73 2.88011 0.00010 0.00000 0.00811 0.00811 2.88822 D74 -0.26209 0.00012 0.00000 0.00888 0.00888 -0.25322 D75 -0.27411 0.00011 0.00000 0.00898 0.00898 -0.26513 D76 2.86688 0.00013 0.00000 0.00975 0.00975 2.87662 D77 3.13005 0.00005 0.00000 0.00215 0.00215 3.13220 D78 -0.03216 0.00012 0.00000 0.00532 0.00533 -0.02684 D79 -0.01094 0.00003 0.00000 0.00139 0.00139 -0.00955 D80 3.11003 0.00010 0.00000 0.00457 0.00457 3.11460 D81 -3.13320 -0.00006 0.00000 -0.00258 -0.00258 -3.13579 D82 0.00074 -0.00005 0.00000 -0.00225 -0.00225 -0.00151 D83 0.00780 -0.00004 0.00000 -0.00184 -0.00184 0.00596 D84 -3.14145 -0.00004 0.00000 -0.00150 -0.00150 3.14023 D85 0.00616 0.00001 0.00000 0.00033 0.00033 0.00649 D86 3.13793 0.00003 0.00000 0.00113 0.00113 3.13906 D87 -3.11500 -0.00007 0.00000 -0.00286 -0.00285 -3.11785 D88 0.01678 -0.00005 0.00000 -0.00206 -0.00206 0.01472 D89 3.14086 -0.00004 0.00000 -0.00157 -0.00157 3.13930 D90 0.00188 -0.00004 0.00000 -0.00164 -0.00164 0.00024 D91 0.00900 -0.00005 0.00000 -0.00232 -0.00232 0.00669 D92 -3.12998 -0.00005 0.00000 -0.00239 -0.00239 -3.13237 D93 3.13923 0.00002 0.00000 0.00112 0.00112 3.14035 D94 0.00003 0.00005 0.00000 0.00207 0.00207 0.00211 D95 -0.00497 0.00003 0.00000 0.00120 0.00120 -0.00377 D96 3.13901 0.00005 0.00000 0.00215 0.00215 3.14116 D97 0.00007 0.00001 0.00000 0.00055 0.00055 0.00062 D98 -3.13378 0.00000 0.00000 0.00018 0.00018 -3.13360 D99 3.13925 -0.00001 0.00000 -0.00040 -0.00040 3.13886 D100 0.00540 -0.00002 0.00000 -0.00076 -0.00076 0.00464 D101 3.13456 -0.00004 0.00000 -0.00188 -0.00188 3.13268 D102 -0.01707 0.00017 0.00000 0.00680 0.00681 -0.01025 D103 -0.00496 0.00000 0.00000 0.00050 0.00050 -0.00446 D104 3.12660 0.00021 0.00000 0.00918 0.00919 3.13578 D105 0.03258 0.00007 0.00000 0.00341 0.00340 0.03599 D106 -3.13462 0.00001 0.00000 0.00074 0.00074 -3.13388 D107 -3.11112 0.00003 0.00000 0.00098 0.00098 -3.11014 D108 0.00486 -0.00003 0.00000 -0.00168 -0.00168 0.00318 D109 -3.13947 -0.00003 0.00000 -0.00122 -0.00122 -3.14069 D110 -0.00047 0.00003 0.00000 0.00105 0.00105 0.00058 D111 0.01227 -0.00024 0.00000 -0.01001 -0.01000 0.00226 D112 -3.13192 -0.00018 0.00000 -0.00775 -0.00774 -3.13966 D113 -3.13798 0.00002 0.00000 0.00082 0.00083 -3.13715 D114 -0.00493 0.00009 0.00000 0.00365 0.00366 -0.00127 D115 0.00621 -0.00003 0.00000 -0.00144 -0.00144 0.00477 D116 3.13925 0.00003 0.00000 0.00139 0.00139 3.14065 D117 -0.00627 0.00000 0.00000 0.00028 0.00028 -0.00599 D118 3.12993 0.00004 0.00000 0.00171 0.00170 3.13164 D119 -3.13916 -0.00006 0.00000 -0.00263 -0.00262 3.14140 D120 -0.00296 -0.00003 0.00000 -0.00120 -0.00120 -0.00416 D121 3.11709 -0.00004 0.00000 -0.00136 -0.00136 3.11572 D122 0.00082 0.00003 0.00000 0.00130 0.00130 0.00212 D123 -0.01925 -0.00007 0.00000 -0.00274 -0.00274 -0.02200 D124 -3.13552 -0.00000 0.00000 -0.00008 -0.00008 -3.13560 Item Value Threshold Converged? Maximum Force 0.004695 0.000002 NO RMS Force 0.000707 0.000001 NO Maximum Displacement 0.252245 0.000006 NO RMS Displacement 0.060636 0.000004 NO Predicted change in Energy=-3.685293D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.929377 8.050398 6.702845 2 9 0 -1.681778 11.063240 3.013952 3 9 0 2.347143 9.128364 -0.033904 4 8 0 1.136362 8.317529 4.529799 5 7 0 1.048718 11.285096 5.000392 6 7 0 2.314332 11.080826 5.421621 7 7 0 2.179172 12.985599 4.221474 8 7 0 -0.487054 7.332058 6.500977 9 7 0 3.629341 4.048850 11.986694 10 6 0 2.951463 12.126663 4.932764 11 6 0 0.990442 12.419516 4.283541 12 6 0 0.002537 10.324508 5.244889 13 6 0 0.032787 9.138909 4.251803 14 6 0 -1.291035 8.326260 4.395701 15 6 0 -1.294420 7.111168 3.467710 16 6 0 -1.448349 7.880339 5.817768 17 6 0 -2.179303 7.330046 8.063025 18 6 0 -0.878305 7.017140 7.782295 19 6 0 2.860753 4.551788 11.279279 20 6 0 0.081328 6.389144 8.694811 21 6 0 -0.162772 6.325732 10.070644 22 6 0 0.742423 5.722114 10.921102 23 6 0 1.921230 5.173982 10.403934 24 6 0 2.179754 5.238446 9.031783 25 6 0 1.264693 5.841221 8.189668 26 6 0 0.187326 9.627591 2.822638 27 6 0 1.221540 9.153991 2.021096 28 6 0 1.341068 9.601896 0.718407 29 6 0 0.465411 10.516403 0.163005 30 6 0 -0.566257 11.001064 0.954139 31 6 0 -0.682849 10.549939 2.253632 32 1 0 4.005141 12.277771 5.100397 33 1 0 0.072821 12.781850 3.850529 34 1 0 0.956195 7.898496 5.386785 35 1 0 -2.120178 8.985121 4.139467 36 1 0 -2.730319 7.160644 8.971940 37 1 0 -1.059482 6.765365 10.483898 38 1 0 0.548488 5.678833 11.982936 39 1 0 3.090858 4.814891 8.634517 40 1 0 1.456047 5.887144 7.127938 41 1 0 1.924466 8.441277 2.421218 42 1 0 0.594582 10.841171 -0.858591 43 1 0 -1.275728 11.723535 0.579012 44 1 0 -0.950111 10.843872 5.190307 45 1 0 0.132924 9.938849 6.253148 46 1 0 -0.440796 6.473910 3.690356 47 1 0 -2.207712 6.534801 3.601352 48 1 0 -1.232881 7.425664 2.427263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.923581 0.000000 3 F 8.624816 5.409748 0.000000 4 O 4.617762 4.216471 4.790702 0.000000 5 N 5.402486 3.383899 5.628635 3.005926 0.000000 6 N 6.190437 4.665412 5.794474 3.133492 1.349421 7 N 7.524008 4.478896 5.745842 4.793057 2.185486 8 N 2.553763 5.244848 7.346023 2.737184 4.498540 9 N 9.324603 12.566612 13.112600 8.946611 10.384184 10 C 7.371119 5.126365 5.832905 4.238688 2.081645 11 C 6.348796 3.254551 5.595770 4.111962 1.343198 12 C 3.986644 2.891318 5.898609 2.413478 1.441181 13 C 3.995858 2.859206 4.870692 1.403504 2.489702 14 C 2.843093 3.090787 5.788014 2.431114 3.820314 15 C 3.744507 3.996851 5.439794 2.914111 5.026041 16 C 1.733703 4.248144 7.085576 2.920742 4.300676 17 C 1.712194 6.299000 9.448964 4.944941 5.953340 18 C 2.537662 6.305045 8.715145 4.040870 5.446820 19 C 8.167595 11.460768 12.214620 7.918952 9.383247 20 C 3.973920 7.564911 9.424845 4.709468 6.209261 21 C 4.687285 8.634133 10.782221 6.029591 7.195169 22 C 6.057781 9.845171 11.584033 6.909423 8.129907 23 C 6.745385 10.113202 11.169915 6.708455 8.203978 24 C 6.279670 9.222470 9.866416 5.553133 7.354817 25 C 4.968030 7.920808 8.922115 4.420770 6.312994 26 C 5.220861 2.364581 3.615779 2.351878 2.869134 27 C 6.353487 3.613897 2.343216 2.645848 3.667107 28 C 7.513811 4.067266 1.342531 4.027184 4.610209 29 C 7.770153 3.610727 2.346559 4.934988 4.932691 30 C 6.880290 2.343306 3.601545 4.783891 4.365888 31 C 5.575849 1.356253 4.053954 3.670711 3.329185 32 H 8.278047 6.178137 6.247300 4.923311 3.120231 33 H 6.287729 2.594629 5.797354 4.639255 2.124813 34 H 4.105211 4.754454 5.729849 0.970811 3.409826 35 H 2.845947 2.403655 6.115104 3.347102 4.009112 36 H 2.445420 7.199119 10.524151 6.001852 6.860424 37 H 4.409556 8.640549 11.305442 6.533165 7.412241 38 H 6.752720 10.696195 12.630869 7.928276 8.968630 39 H 7.102330 9.664919 9.710853 5.739097 7.696801 40 H 4.908392 7.318660 7.911481 3.572015 5.816377 41 H 6.484205 4.497891 2.584254 2.254448 3.937814 42 H 8.796705 4.497524 2.585592 5.974700 5.893301 43 H 7.329926 2.555347 4.498419 5.746979 5.014367 44 H 3.742829 2.306508 6.411491 3.342462 2.055739 45 H 3.625764 3.879406 6.714660 2.570116 2.054375 46 H 4.213483 4.802031 5.356196 2.567298 5.204070 47 H 3.526627 4.596564 6.378742 3.901661 5.926799 48 H 4.642089 3.711829 4.666166 3.290804 5.169323 6 7 8 9 10 6 N 0.000000 7 N 2.255389 0.000000 8 N 4.802711 6.653377 0.000000 9 N 9.709692 11.927578 7.603766 0.000000 10 C 1.318594 1.356516 6.104992 10.745627 0.000000 11 C 2.199999 1.318098 5.743017 11.677773 2.086349 12 C 2.438779 3.586994 3.282105 9.898966 3.470064 13 C 3.216358 4.405100 2.931506 9.933400 4.231908 14 C 4.651754 5.812239 2.463131 10.006474 5.721038 15 C 5.709557 6.866072 3.146640 10.305062 6.732688 16 C 4.955584 6.463029 1.300567 8.861089 6.178417 17 C 6.421691 8.107965 2.302977 7.739623 7.689656 18 C 5.681484 7.592768 1.376236 6.841534 6.992437 19 C 8.788576 11.018454 6.462962 1.159358 9.882571 20 C 6.141007 8.241657 2.454598 5.376045 7.437055 21 C 7.096505 9.167951 3.722952 4.820328 8.351471 22 C 7.837792 9.985363 4.862205 3.502798 9.042029 23 C 7.737492 9.965476 5.068550 2.586251 8.907011 24 C 6.869119 9.119071 4.230846 3.499705 8.052641 25 C 6.018080 8.223440 2.853574 4.818876 7.277320 26 C 3.659338 4.147338 4.387988 11.267198 4.282341 27 C 4.058381 4.521055 5.129139 11.453083 4.506353 28 C 5.025405 4.941997 6.475517 12.768978 5.169973 29 C 5.602688 5.050254 7.156615 13.843385 5.614623 30 C 5.316253 4.706510 6.650962 13.698671 5.428700 31 C 4.393301 4.242170 5.332264 12.473638 4.782471 32 H 2.096353 2.146552 6.826530 10.736734 1.077577 33 H 3.222759 2.148448 6.085932 12.454368 3.144372 34 H 3.460198 5.360246 1.909252 8.094708 4.697299 35 H 5.069593 5.873241 3.313071 10.908836 6.018317 36 H 7.308974 8.977758 3.341748 7.695276 8.559143 37 H 7.458719 9.402029 4.063555 5.623425 8.697487 38 H 8.680472 10.783703 5.818709 3.485472 9.851584 39 H 7.084323 9.330947 4.867194 3.480499 8.196610 40 H 5.533760 7.704447 2.501299 5.631167 6.781345 41 H 4.015175 4.894554 4.867261 10.662942 4.576533 42 H 6.515830 5.737295 8.224783 14.844081 6.383351 43 H 6.062380 5.176549 7.414631 14.597798 6.081677 44 H 3.281195 3.913827 3.776919 10.645872 4.115113 45 H 2.598863 4.194939 2.690939 8.932557 3.804484 46 H 5.640184 7.039063 2.939073 9.553856 6.708547 47 H 6.665478 7.825733 3.464695 10.514994 7.723902 48 H 5.908393 6.765661 4.142483 11.243967 6.773895 11 12 13 14 15 11 C 0.000000 12 C 2.507828 0.000000 13 C 3.417673 1.546861 0.000000 14 C 4.687479 2.527339 1.560003 0.000000 15 C 5.836500 3.894357 2.547159 1.528930 0.000000 16 C 5.376400 2.899521 2.495999 1.498622 2.477517 17 C 7.087629 4.655010 4.763480 3.902657 4.684853 18 C 6.702176 4.260633 4.218574 3.654198 4.335624 19 C 10.692967 8.826525 8.855760 8.880744 9.210673 20 C 7.526697 5.234048 5.225312 4.911023 5.453126 21 C 8.482609 6.269405 6.466151 6.122097 6.745092 22 C 9.432599 7.344988 7.527126 7.314191 7.850557 23 C 9.530127 7.538239 7.558808 7.506955 7.886970 24 C 8.690686 6.704392 6.532327 6.563097 6.821722 25 C 7.655521 5.510410 5.281961 5.205895 5.518941 26 C 3.251781 2.527280 1.518291 2.520623 2.990665 27 C 3.979412 3.639906 2.527729 3.554844 3.549067 28 C 4.557642 4.775235 3.796162 4.698692 4.550626 29 C 4.569060 5.106527 4.336234 5.079128 5.060999 30 C 3.939573 4.380844 3.834196 4.418622 4.688235 31 C 3.227345 3.077043 2.548692 3.146919 3.697723 32 H 3.126620 4.456113 5.133435 6.645337 7.579235 33 H 1.077411 2.826253 3.665193 4.691438 5.845728 34 H 4.653809 2.610580 1.918199 2.493044 3.060719 35 H 4.635923 2.742596 2.161372 1.089601 2.155188 36 H 7.967489 5.600844 5.816183 4.936817 5.688655 37 H 8.638058 6.422041 6.757646 6.289369 7.028633 38 H 10.242695 8.202538 8.485781 8.243716 8.829324 39 H 9.009609 7.168206 6.874380 7.035500 7.155378 40 H 7.139976 5.034755 4.568566 4.578304 4.739258 41 H 4.490772 3.900447 2.723267 3.775084 3.636697 42 H 5.393460 6.153855 5.415666 6.122737 6.016489 43 H 4.398119 5.036035 4.677809 5.109679 5.442321 44 H 2.659064 1.086396 2.180315 2.661953 4.125405 45 H 3.281523 1.087345 2.157617 2.842219 4.218028 46 H 6.144146 4.176149 2.764367 2.156761 1.088275 47 H 6.732269 4.684901 3.496327 2.163473 1.088191 48 H 5.772997 4.227123 2.804652 2.165457 1.088680 16 17 18 19 20 16 C 0.000000 17 C 2.424519 0.000000 18 C 2.220232 1.367229 0.000000 19 C 7.712049 6.592811 5.682201 0.000000 20 C 3.583427 2.528815 1.465592 4.216699 0.000000 21 C 4.707065 3.017545 2.495310 3.708015 1.398757 22 C 5.958308 4.392099 3.762441 2.446482 2.416267 23 C 6.301694 5.190649 4.255305 1.426904 2.789796 24 C 5.520202 4.930990 3.751893 2.446731 2.416826 25 C 4.140592 3.754164 2.478140 3.708873 1.398478 26 C 3.833944 6.192036 5.705105 10.218892 6.706802 27 C 4.813026 7.169199 6.493604 10.468106 7.313203 28 C 6.062021 8.455633 7.842519 11.804450 8.690900 29 C 6.525922 8.919512 8.491407 12.840788 9.485436 30 C 5.845673 8.161774 7.911557 12.646978 9.033669 31 C 4.518387 6.808534 6.563916 11.401633 7.706165 32 H 7.042200 8.456032 7.662562 9.958866 7.936753 33 H 5.496253 7.248403 7.042393 11.432095 8.020837 34 H 2.442930 4.161339 3.143350 7.039125 3.739863 35 H 2.118629 4.258764 4.322660 9.769392 5.686553 36 H 3.479972 1.076310 2.205856 6.587110 2.928715 37 H 4.813227 2.726443 2.719352 4.571738 2.154953 38 H 6.844215 5.053024 4.633809 2.666820 3.396255 39 H 6.159175 5.867470 4.618489 2.667759 3.396936 40 H 3.758309 4.021458 2.674748 4.581485 2.144049 41 H 4.819449 7.064399 6.214889 9.719567 6.853202 42 H 7.583790 9.980865 9.563343 13.857119 10.552321 43 H 6.499578 8.725230 8.613674 13.529232 9.806300 44 H 3.069931 4.702169 4.622493 9.549271 5.761078 45 H 2.632004 3.927837 3.449240 7.856428 4.308687 46 H 2.742095 4.782845 4.150961 8.496265 5.032332 47 H 2.701779 4.532080 4.413645 9.411282 5.586076 48 H 3.427635 5.715476 5.382284 10.167358 6.487193 21 22 23 24 25 21 C 0.000000 22 C 1.380946 0.000000 23 C 2.404303 1.399106 0.000000 24 C 2.783676 2.422681 1.397780 0.000000 25 C 2.410493 2.783466 2.404002 1.381968 0.000000 26 C 7.972354 9.008108 8.961981 7.860525 6.655999 27 C 8.643529 9.550782 9.306020 8.086990 7.001970 28 C 10.022930 10.931883 10.665479 9.426310 8.364702 29 C 10.775790 11.781281 11.642057 10.461885 9.323277 30 C 10.253399 11.354308 11.377218 10.295469 9.073545 31 C 8.900567 10.023190 10.104928 9.074679 7.823137 32 H 8.803500 9.354281 9.106811 8.266797 7.647406 33 H 8.968098 10.014052 10.209965 9.390820 8.271699 34 H 5.065986 5.950715 5.790169 4.675359 3.490516 35 H 6.788420 8.051849 8.372652 7.514103 6.143743 36 H 2.914880 4.234210 5.256838 5.273258 4.279363 37 H 1.080808 2.127529 3.379872 3.864295 3.394013 38 H 2.140381 1.080267 2.152334 3.400629 3.863704 39 H 3.864092 3.400981 2.151235 1.080430 2.141523 40 H 3.387101 3.863236 3.384841 2.137567 1.079813 41 H 8.206449 9.002172 8.625484 7.350025 6.361651 42 H 11.849513 12.844757 12.677599 11.477056 10.359514 43 H 10.975701 12.126368 12.232999 11.200271 9.948740 44 H 6.697102 7.870139 8.220350 7.481564 6.239234 45 H 5.264535 6.319979 6.567421 5.831305 4.671356 46 H 6.388061 7.365385 7.234716 6.076554 4.853122 47 H 6.788021 7.933631 8.073111 7.100703 5.795799 48 H 7.795912 8.885336 8.868245 7.749173 6.477163 26 27 28 29 30 26 C 0.000000 27 C 1.391532 0.000000 28 C 2.399910 1.382716 0.000000 29 C 2.817971 2.424954 1.382596 0.000000 30 C 2.438361 2.783216 2.377210 1.387489 0.000000 31 C 1.389856 2.372645 2.711447 2.385445 1.380503 32 H 5.175650 5.195048 5.784412 6.325341 6.302310 33 H 3.319491 4.222290 4.640124 4.345596 3.459580 34 H 3.186813 3.602018 4.984320 5.863632 5.620688 35 H 2.733383 3.960188 4.905537 4.984210 4.077378 36 H 7.239641 8.240440 9.521382 9.953449 9.149706 37 H 8.272955 9.084471 10.448606 11.086768 10.440342 38 H 9.981693 10.572037 11.954423 12.771834 12.296469 39 H 8.085203 8.127698 9.414986 10.543563 10.518147 40 H 5.842619 6.066887 7.409095 8.421501 8.267870 41 H 2.141526 1.078038 2.141718 3.396251 3.861157 42 H 3.897445 3.395917 2.140086 1.079731 2.158495 43 H 3.401083 3.862448 3.371707 2.159119 1.079831 44 H 2.894644 4.197101 5.175896 5.233039 4.256427 45 H 3.445031 4.439746 5.675078 6.126496 5.449463 46 H 3.330641 3.568280 4.668170 5.441063 5.291289 47 H 3.988477 4.595338 5.505659 5.900930 5.445146 48 H 2.649866 3.029235 3.779073 4.190911 3.924024 31 32 33 34 35 31 C 0.000000 32 H 5.750367 0.000000 33 H 2.846497 4.156850 0.000000 34 H 4.419645 5.343794 5.194956 0.000000 35 H 2.840941 7.020289 4.394073 3.492939 0.000000 36 H 7.798405 9.302701 8.104591 5.195012 5.201325 37 H 9.066540 9.220581 9.026726 5.597098 6.804719 38 H 10.950033 10.142177 10.808105 6.971538 8.920388 39 H 9.372691 8.307857 9.770747 4.961166 8.046812 40 H 7.076397 7.172789 7.758330 2.706844 5.596231 41 H 3.357475 5.121122 4.930729 3.166504 4.428012 42 H 3.376771 7.014647 5.119989 6.913380 5.982928 43 H 2.129127 6.974071 3.693431 6.536595 4.570432 44 H 2.963425 5.159328 2.568492 3.513950 2.434805 45 H 4.127354 4.668345 3.722746 2.364614 3.233220 46 H 4.328600 7.445762 6.330842 2.618950 3.054210 47 H 4.501432 8.592344 6.654963 3.880430 2.510239 48 H 3.177071 7.624005 5.693792 3.711386 2.480090 36 37 38 39 40 36 H 0.000000 37 H 2.287785 0.000000 38 H 4.691741 2.452189 0.000000 39 H 6.285102 4.944682 4.292080 0.000000 40 H 4.748453 4.285047 4.943487 2.468221 0.000000 41 H 8.137506 8.758963 10.047430 7.288087 5.375520 42 H 11.010930 12.165533 13.840400 11.518096 9.437645 43 H 9.663180 11.078673 13.035170 11.475521 9.187735 44 H 5.571002 6.683435 8.663904 8.033718 5.840647 45 H 4.827879 5.421447 7.151986 6.377714 4.351117 46 H 5.797296 6.827879 8.389143 6.298385 3.969795 47 H 5.432128 6.981478 8.864552 7.507708 5.126343 48 H 6.719029 8.085507 9.876010 8.002552 5.629717 41 42 43 44 45 41 H 0.000000 42 H 4.276124 0.000000 43 H 4.940464 2.518597 0.000000 44 H 4.658703 6.243016 4.705727 0.000000 45 H 4.487319 7.183603 6.112710 1.766823 0.000000 46 H 3.328018 6.390453 6.159231 4.648206 4.347741 47 H 4.701304 6.803585 6.076685 4.761768 4.908986 48 H 3.316677 5.079582 4.678629 4.404375 4.776915 46 47 48 46 H 0.000000 47 H 1.770203 0.000000 48 H 1.768795 1.767036 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369510 0.0709866 0.0661654 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3137.3458715159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3137.3059636308 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.026889 -0.015314 0.017734 Rot= 1.000000 0.000468 0.000137 -0.000501 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2918. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3129 409. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 1386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55941254 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000978030 -0.000470224 -0.000427887 2 9 -0.000252609 -0.000801904 -0.000067600 3 9 0.000798045 -0.000396342 -0.000492387 4 8 0.002859414 0.002495977 -0.003625860 5 7 0.002453893 0.001708015 0.000095775 6 7 0.000208313 -0.001790830 0.001055774 7 7 0.000564889 0.001382992 -0.000486586 8 7 -0.001239673 -0.000863955 0.001979613 9 7 -0.000126792 -0.000175814 0.000205640 10 6 -0.002817178 -0.000231616 -0.000779168 11 6 -0.000188947 -0.000427245 0.000579572 12 6 -0.000639773 -0.000196887 0.000072861 13 6 -0.000109333 0.000025434 -0.000272441 14 6 0.000908627 -0.000193385 -0.000676732 15 6 -0.000309443 -0.000059376 -0.000170302 16 6 -0.002370280 0.001530564 -0.000186553 17 6 0.000418657 -0.000038061 -0.000171212 18 6 0.000075064 -0.000256755 0.000903738 19 6 0.000436289 0.000256166 -0.000339188 20 6 0.000145573 -0.000094498 -0.000023397 21 6 -0.000117500 0.000058055 -0.000223862 22 6 0.000383431 -0.000213486 0.000080602 23 6 -0.000560806 0.000046793 0.000147841 24 6 0.000348667 -0.000216832 0.000207061 25 6 -0.000387825 0.000342992 0.000085152 26 6 0.000139420 -0.000300806 0.000325619 27 6 -0.000191595 -0.000191542 0.000111680 28 6 -0.001174748 0.000598543 0.000901149 29 6 0.000446880 -0.000264061 -0.000346787 30 6 -0.000057932 -0.000027761 0.000213586 31 6 -0.000205781 0.000116720 0.000090307 32 1 -0.000214056 -0.000119729 -0.000015054 33 1 0.000329627 0.000209434 0.000042065 34 1 -0.000749456 -0.001884035 0.001324984 35 1 -0.000056709 0.000267724 -0.000261897 36 1 -0.000025393 0.000100951 -0.000115061 37 1 0.000037356 -0.000084492 -0.000022987 38 1 -0.000001186 -0.000000759 -0.000085458 39 1 -0.000095931 0.000020016 0.000038541 40 1 0.000076003 -0.000119390 -0.000003048 41 1 0.000045797 -0.000138877 0.000049986 42 1 -0.000112447 0.000053047 0.000052784 43 1 0.000028758 0.000000996 -0.000032009 44 1 0.000501634 0.000505240 0.000087516 45 1 -0.000035143 0.000033053 -0.000034666 46 1 0.000073272 0.000014456 0.000069168 47 1 -0.000071783 -0.000153602 -0.000005311 48 1 -0.000145321 -0.000054900 0.000144440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003625860 RMS 0.000767198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002824097 RMS 0.000640518 Search for a local minimum. Step number 2 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.06D-04 DEPred=-3.69D-04 R= 2.86D-01 Trust test= 2.86D-01 RLast= 2.13D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00222 0.00332 0.00386 0.00635 0.00783 Eigenvalues --- 0.01007 0.01213 0.01321 0.01377 0.01538 Eigenvalues --- 0.01717 0.01734 0.01747 0.01759 0.01846 Eigenvalues --- 0.02048 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02219 0.02227 0.02227 0.02231 0.02256 Eigenvalues --- 0.02262 0.02265 0.02281 0.02292 0.02294 Eigenvalues --- 0.02298 0.02310 0.02317 0.02332 0.02392 Eigenvalues --- 0.02491 0.02548 0.02585 0.04237 0.04464 Eigenvalues --- 0.04739 0.05147 0.05421 0.05635 0.05690 Eigenvalues --- 0.05828 0.06661 0.07150 0.09557 0.12750 Eigenvalues --- 0.15326 0.15996 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16306 Eigenvalues --- 0.17100 0.17493 0.18429 0.21984 0.22136 Eigenvalues --- 0.22368 0.22826 0.23346 0.23491 0.23622 Eigenvalues --- 0.23805 0.24272 0.24545 0.24779 0.24965 Eigenvalues --- 0.24994 0.24999 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26446 0.27702 0.29496 0.29842 Eigenvalues --- 0.31071 0.31560 0.33365 0.34512 0.34900 Eigenvalues --- 0.34973 0.35028 0.35059 0.35087 0.35564 Eigenvalues --- 0.35828 0.35950 0.35958 0.35996 0.36005 Eigenvalues --- 0.36042 0.36219 0.36259 0.36296 0.36462 Eigenvalues --- 0.36685 0.39080 0.41242 0.42160 0.42923 Eigenvalues --- 0.43577 0.43801 0.44544 0.46073 0.46116 Eigenvalues --- 0.47192 0.47308 0.47453 0.47814 0.47934 Eigenvalues --- 0.48459 0.48811 0.48923 0.49685 0.52004 Eigenvalues --- 0.52603 0.53717 0.54552 0.56452 0.59297 Eigenvalues --- 0.62330 0.64743 1.28480 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-8.63717993D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.55013 0.44987 Iteration 1 RMS(Cart)= 0.10997597 RMS(Int)= 0.00188634 Iteration 2 RMS(Cart)= 0.00384095 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27622 -0.00087 0.00075 -0.00382 -0.00308 3.27315 R2 3.23558 0.00013 0.00125 -0.00381 -0.00257 3.23301 R3 2.56295 -0.00016 0.00164 -0.00533 -0.00369 2.55926 R4 2.53702 0.00101 -0.00261 0.00922 0.00661 2.54362 R5 2.65224 0.00085 -0.00243 0.00871 0.00628 2.65852 R6 1.83457 0.00212 -0.00144 0.00680 0.00536 1.83992 R7 2.55004 -0.00112 -0.00129 0.00289 0.00160 2.55163 R8 2.53828 0.00006 0.00254 -0.00790 -0.00536 2.53292 R9 2.72344 0.00064 -0.00273 0.00949 0.00677 2.73020 R10 2.49178 0.00004 -0.00030 0.00095 0.00065 2.49243 R11 2.56344 -0.00012 -0.00005 0.00003 -0.00002 2.56342 R12 2.49084 -0.00056 -0.00339 0.01016 0.00677 2.49761 R13 2.45772 0.00143 -0.00038 0.00249 0.00211 2.45982 R14 2.60071 0.00029 -0.00026 0.00118 0.00092 2.60163 R15 2.19087 0.00012 -0.00062 0.00199 0.00137 2.19224 R16 2.03633 -0.00023 -0.00055 0.00137 0.00082 2.03715 R17 2.03601 -0.00023 0.00014 -0.00081 -0.00067 2.03534 R18 2.92314 0.00122 0.00023 0.00178 0.00201 2.92515 R19 2.05299 -0.00020 0.00083 -0.00294 -0.00211 2.05088 R20 2.05478 -0.00005 0.00038 -0.00129 -0.00090 2.05388 R21 2.94798 0.00166 0.00143 -0.00091 0.00052 2.94850 R22 2.86915 -0.00125 -0.00114 0.00125 0.00011 2.86926 R23 2.88926 0.00018 0.00005 0.00018 0.00024 2.88950 R24 2.83199 0.00221 0.00027 0.00307 0.00333 2.83532 R25 2.05905 0.00027 0.00076 -0.00195 -0.00119 2.05786 R26 2.05654 0.00006 -0.00029 0.00100 0.00071 2.05726 R27 2.05638 0.00014 0.00051 -0.00138 -0.00087 2.05551 R28 2.05731 -0.00016 -0.00012 0.00011 -0.00001 2.05730 R29 2.58369 -0.00059 -0.00021 -0.00006 -0.00027 2.58341 R30 2.03393 -0.00010 -0.00027 0.00068 0.00041 2.03434 R31 2.76957 0.00021 0.00038 -0.00084 -0.00046 2.76910 R32 2.69646 0.00009 0.00105 -0.00317 -0.00212 2.69433 R33 2.64327 -0.00007 -0.00097 0.00297 0.00199 2.64526 R34 2.64274 -0.00014 -0.00117 0.00351 0.00234 2.64508 R35 2.60961 0.00026 0.00020 -0.00033 -0.00013 2.60948 R36 2.04243 -0.00007 0.00042 -0.00145 -0.00103 2.04140 R37 2.64393 -0.00030 -0.00108 0.00301 0.00193 2.64585 R38 2.04141 -0.00008 0.00007 -0.00037 -0.00029 2.04111 R39 2.64142 -0.00016 -0.00088 0.00257 0.00169 2.64311 R40 2.61154 0.00028 0.00038 -0.00086 -0.00048 2.61106 R41 2.04172 -0.00010 -0.00003 -0.00007 -0.00010 2.04162 R42 2.04055 0.00001 0.00009 -0.00028 -0.00018 2.04037 R43 2.62962 -0.00045 -0.00074 0.00173 0.00100 2.63061 R44 2.62645 -0.00036 -0.00032 0.00054 0.00023 2.62667 R45 2.61296 -0.00026 0.00004 -0.00044 -0.00040 2.61256 R46 2.03720 0.00014 0.00008 -0.00004 0.00004 2.03724 R47 2.61273 -0.00012 0.00002 -0.00016 -0.00015 2.61258 R48 2.62197 0.00027 0.00002 0.00028 0.00030 2.62227 R49 2.04040 -0.00005 -0.00008 0.00019 0.00010 2.04050 R50 2.60877 -0.00004 -0.00046 0.00142 0.00095 2.60973 R51 2.04058 -0.00001 0.00013 -0.00043 -0.00030 2.04028 A1 1.56085 0.00098 -0.00008 0.00234 0.00226 1.56311 A2 1.85618 0.00034 0.00385 -0.01084 -0.00699 1.84919 A3 1.91254 0.00113 0.00154 -0.00228 -0.00074 1.91180 A4 2.12584 -0.00081 -0.00278 0.00695 0.00417 2.13001 A5 2.24206 -0.00032 0.00129 -0.00467 -0.00339 2.23867 A6 1.78993 -0.00184 -0.00406 0.00824 0.00418 1.79411 A7 1.78935 -0.00146 -0.00255 0.00452 0.00198 1.79132 A8 1.95565 0.00128 0.00176 -0.00226 -0.00050 1.95515 A9 2.00592 0.00198 0.00454 -0.00927 -0.00473 2.00119 A10 2.12471 -0.00108 -0.00234 0.00454 0.00220 2.12691 A11 2.15253 -0.00091 -0.00220 0.00472 0.00252 2.15504 A12 1.92700 0.00019 0.00052 -0.00119 -0.00067 1.92633 A13 2.13586 0.00022 0.00039 -0.00035 0.00005 2.13591 A14 2.22024 -0.00041 -0.00090 0.00145 0.00055 2.22079 A15 1.96899 0.00115 0.00228 -0.00402 -0.00174 1.96725 A16 1.88534 -0.00079 0.00062 -0.00346 -0.00284 1.88250 A17 1.88249 -0.00037 -0.00179 0.00289 0.00110 1.88359 A18 1.92976 0.00048 -0.00183 0.01000 0.00817 1.93794 A19 1.89770 -0.00064 -0.00057 -0.00133 -0.00190 1.89580 A20 1.89789 0.00013 0.00130 -0.00434 -0.00303 1.89486 A21 1.91428 -0.00027 0.00275 -0.00677 -0.00400 1.91028 A22 1.92210 0.00211 0.00229 0.00344 0.00574 1.92784 A23 1.87002 -0.00135 -0.00338 0.00286 -0.00052 1.86950 A24 1.90017 -0.00084 0.00140 -0.00515 -0.00373 1.89644 A25 1.93865 0.00159 -0.00033 0.00391 0.00357 1.94222 A26 1.91864 -0.00120 -0.00276 0.00187 -0.00090 1.91774 A27 1.93895 -0.00055 -0.00033 0.00400 0.00367 1.94261 A28 1.90881 0.00266 0.00471 -0.00036 0.00432 1.91313 A29 1.88501 -0.00094 -0.00248 -0.00005 -0.00253 1.88248 A30 1.91691 -0.00072 -0.00003 0.00268 0.00263 1.91954 A31 1.91361 0.00062 0.00019 -0.00336 -0.00316 1.91045 A32 1.89990 -0.00108 -0.00214 -0.00310 -0.00524 1.89466 A33 1.91714 -0.00013 -0.00153 0.00431 0.00278 1.91992 A34 1.92650 0.00012 0.00208 -0.00611 -0.00403 1.92247 A35 1.92875 0.00003 -0.00075 0.00249 0.00174 1.93049 A36 1.89973 -0.00001 0.00057 -0.00192 -0.00135 1.89838 A37 1.89689 0.00007 -0.00111 0.00380 0.00268 1.89957 A38 1.89422 -0.00008 0.00074 -0.00258 -0.00184 1.89239 A39 1.98732 -0.00159 -0.00103 -0.00018 -0.00121 1.98611 A40 2.14709 -0.00123 -0.00222 0.00401 0.00179 2.14888 A41 2.14878 0.00282 0.00324 -0.00382 -0.00059 2.14819 A42 1.92840 0.00008 0.00035 -0.00124 -0.00089 1.92750 A43 2.10924 -0.00015 0.00078 -0.00280 -0.00201 2.10723 A44 2.24532 0.00007 -0.00118 0.00414 0.00296 2.24828 A45 1.99250 -0.00074 -0.00100 0.00135 0.00035 1.99285 A46 2.08471 0.00032 0.00028 -0.00009 0.00019 2.08489 A47 2.20592 0.00042 0.00072 -0.00126 -0.00054 2.20538 A48 2.11482 0.00005 0.00086 -0.00258 -0.00172 2.11310 A49 2.09098 0.00012 0.00018 -0.00031 -0.00013 2.09085 A50 2.07738 -0.00017 -0.00104 0.00290 0.00185 2.07924 A51 2.10736 0.00007 0.00055 -0.00155 -0.00100 2.10636 A52 2.09721 -0.00002 -0.00101 0.00313 0.00212 2.09933 A53 2.07849 -0.00005 0.00044 -0.00152 -0.00108 2.07741 A54 2.08964 0.00003 0.00114 -0.00351 -0.00238 2.08727 A55 2.10039 -0.00003 0.00120 -0.00383 -0.00263 2.09776 A56 2.09312 -0.00000 -0.00234 0.00735 0.00501 2.09813 A57 2.09305 0.00015 0.00074 -0.00196 -0.00122 2.09182 A58 2.09502 -0.00014 0.00152 -0.00506 -0.00355 2.09147 A59 2.09512 -0.00001 -0.00226 0.00703 0.00477 2.09989 A60 2.08959 -0.00001 0.00167 -0.00529 -0.00362 2.08597 A61 2.09306 0.00000 -0.00220 0.00692 0.00471 2.09777 A62 2.10053 0.00001 0.00053 -0.00163 -0.00110 2.09943 A63 2.10724 0.00009 -0.00006 0.00045 0.00038 2.10762 A64 2.08111 0.00008 -0.00125 0.00423 0.00298 2.08409 A65 2.09482 -0.00017 0.00131 -0.00468 -0.00337 2.09145 A66 2.10401 -0.00023 -0.00153 0.00433 0.00277 2.10679 A67 2.13559 -0.00018 0.00045 -0.00178 -0.00135 2.13423 A68 2.04358 0.00040 0.00109 -0.00260 -0.00153 2.04205 A69 2.09056 -0.00021 -0.00017 -0.00008 -0.00025 2.09031 A70 2.08958 0.00008 -0.00098 0.00328 0.00230 2.09188 A71 2.10304 0.00012 0.00113 -0.00319 -0.00206 2.10098 A72 2.06970 -0.00020 0.00097 -0.00352 -0.00256 2.06714 A73 2.07466 0.00003 -0.00015 0.00052 0.00036 2.07503 A74 2.13883 0.00018 -0.00081 0.00301 0.00219 2.14102 A75 2.06340 -0.00014 0.00073 -0.00254 -0.00181 2.06159 A76 2.09817 0.00020 -0.00152 0.00534 0.00382 2.10199 A77 2.12161 -0.00006 0.00077 -0.00276 -0.00199 2.11961 A78 2.07760 -0.00006 -0.00009 0.00021 0.00012 2.07771 A79 2.12252 -0.00001 0.00081 -0.00265 -0.00184 2.12068 A80 2.08306 0.00007 -0.00072 0.00245 0.00173 2.08479 A81 2.07463 -0.00032 0.00088 -0.00341 -0.00254 2.07209 A82 2.05583 0.00050 -0.00009 0.00151 0.00141 2.05724 A83 2.15239 -0.00017 -0.00076 0.00204 0.00128 2.15368 A84 3.14636 -0.00044 -0.00305 -0.00470 -0.00775 3.13861 A85 3.13704 0.00033 0.00322 0.00068 0.00390 3.14094 D1 -0.00241 0.00012 0.00079 0.00262 0.00341 0.00101 D2 3.14032 -0.00020 -0.00219 -0.00130 -0.00350 3.13682 D3 0.00754 -0.00009 -0.00056 -0.00171 -0.00228 0.00526 D4 -3.11288 -0.00004 0.00155 -0.00657 -0.00502 -3.11790 D5 1.19173 0.00039 -0.01949 0.08323 0.06372 1.25546 D6 -0.89914 0.00029 -0.02441 0.09168 0.06728 -0.83186 D7 -2.98546 0.00135 -0.02036 0.08580 0.06544 -2.92002 D8 0.00726 -0.00008 -0.00037 -0.00119 -0.00156 0.00570 D9 3.07561 -0.00004 0.00036 -0.00157 -0.00121 3.07440 D10 -0.00822 0.00000 -0.00023 0.00149 0.00126 -0.00696 D11 -3.13682 0.00007 -0.00192 0.00815 0.00622 -3.13060 D12 -3.07030 -0.00002 -0.00081 0.00128 0.00046 -3.06984 D13 0.08428 0.00005 -0.00250 0.00793 0.00543 0.08971 D14 -1.39333 0.00060 -0.00801 0.03845 0.03044 -1.36289 D15 2.75142 -0.00020 -0.00762 0.03085 0.02324 2.77465 D16 0.70285 0.00026 -0.00853 0.03626 0.02773 0.73058 D17 1.66010 0.00071 -0.00717 0.03824 0.03107 1.69117 D18 -0.47834 -0.00009 -0.00678 0.03064 0.02387 -0.45448 D19 -2.52691 0.00037 -0.00769 0.03605 0.02836 -2.49855 D20 -0.00422 0.00013 0.00084 0.00061 0.00145 -0.00277 D21 3.12979 0.00003 0.00049 -0.00067 -0.00018 3.12961 D22 -0.00049 -0.00012 -0.00097 0.00023 -0.00074 -0.00122 D23 -3.13436 -0.00002 -0.00061 0.00154 0.00093 -3.13343 D24 0.00519 0.00006 0.00067 -0.00100 -0.00032 0.00486 D25 3.13300 -0.00001 0.00247 -0.00807 -0.00560 3.12740 D26 -0.00345 -0.00011 -0.00079 -0.00276 -0.00354 -0.00700 D27 3.13700 0.00020 0.00222 0.00117 0.00337 3.14037 D28 0.00957 0.00004 0.00034 0.00141 0.00175 0.01132 D29 3.14079 0.00001 0.00001 0.00126 0.00127 -3.14113 D30 1.24512 -0.00113 -0.01735 0.01611 -0.00124 1.24387 D31 -2.93384 0.00077 -0.01197 0.01302 0.00106 -2.93279 D32 -0.81877 -0.00027 -0.01470 0.01444 -0.00026 -0.81903 D33 -2.92471 -0.00101 -0.01630 0.01606 -0.00024 -2.92495 D34 -0.82048 0.00089 -0.01092 0.01297 0.00206 -0.81842 D35 1.29459 -0.00014 -0.01365 0.01439 0.00074 1.29533 D36 -0.84229 -0.00096 -0.01615 0.01591 -0.00024 -0.84254 D37 1.26193 0.00094 -0.01077 0.01282 0.00206 1.26399 D38 -2.90618 -0.00010 -0.01350 0.01424 0.00074 -2.90544 D39 -1.00855 0.00091 0.02168 0.05676 0.07843 -0.93013 D40 1.11027 0.00142 0.02460 0.06246 0.08705 1.19732 D41 -3.10779 0.00108 0.02322 0.05851 0.08172 -3.02606 D42 -3.10796 0.00048 0.01600 0.06618 0.08218 -3.02578 D43 -0.98914 0.00100 0.01892 0.07188 0.09080 -0.89834 D44 1.07599 0.00066 0.01754 0.06793 0.08548 1.16147 D45 1.04796 -0.00020 0.01725 0.06347 0.08072 1.12868 D46 -3.11641 0.00032 0.02017 0.06917 0.08934 -3.02707 D47 -1.05128 -0.00002 0.01879 0.06522 0.08401 -0.96726 D48 0.09348 0.00011 -0.01322 0.00161 -0.01161 0.08186 D49 -3.05280 -0.00017 -0.01209 -0.01176 -0.02386 -3.07667 D50 2.18393 -0.00014 -0.01216 -0.00260 -0.01475 2.16918 D51 -0.96235 -0.00042 -0.01103 -0.01597 -0.02700 -0.98935 D52 -1.99506 -0.00095 -0.01245 -0.00527 -0.01771 -2.01277 D53 1.14185 -0.00123 -0.01132 -0.01864 -0.02996 1.11189 D54 1.01386 0.00118 -0.00121 0.00830 0.00710 1.02095 D55 3.10876 0.00116 -0.00018 0.00481 0.00464 3.11340 D56 -1.07893 0.00116 0.00161 -0.00075 0.00087 -1.07806 D57 -1.10021 -0.00132 -0.00690 0.00435 -0.00255 -1.10277 D58 0.99469 -0.00134 -0.00587 0.00086 -0.00501 0.98968 D59 3.09018 -0.00134 -0.00408 -0.00470 -0.00878 3.08140 D60 3.09606 0.00006 -0.00437 0.00858 0.00421 3.10027 D61 -1.09223 0.00004 -0.00333 0.00510 0.00176 -1.09047 D62 1.00327 0.00004 -0.00155 -0.00046 -0.00201 1.00126 D63 2.32254 -0.00017 -0.00889 0.02157 0.01268 2.33522 D64 -0.81781 -0.00051 -0.01217 0.01729 0.00512 -0.81268 D65 -1.82855 0.00041 -0.00624 0.02802 0.02178 -1.80677 D66 1.31429 0.00007 -0.00952 0.02375 0.01423 1.32851 D67 0.26672 0.00007 -0.00734 0.02363 0.01629 0.28301 D68 -2.87363 -0.00027 -0.01062 0.01935 0.00873 -2.86489 D69 -0.01121 0.00005 0.00027 0.00057 0.00084 -0.01037 D70 -3.14158 0.00009 0.00063 0.00072 0.00135 -3.14023 D71 3.10711 0.00000 -0.00202 0.00580 0.00379 3.11089 D72 -0.02327 0.00003 -0.00165 0.00595 0.00430 -0.01897 D73 2.88822 0.00010 -0.00365 0.01488 0.01123 2.89945 D74 -0.25322 0.00009 -0.00399 0.01564 0.01164 -0.24157 D75 -0.26513 0.00006 -0.00404 0.01474 0.01070 -0.25443 D76 2.87662 0.00005 -0.00438 0.01549 0.01111 2.88773 D77 3.13220 0.00001 -0.00097 0.00328 0.00232 3.13452 D78 -0.02684 0.00003 -0.00240 0.00799 0.00559 -0.02124 D79 -0.00955 0.00002 -0.00062 0.00253 0.00191 -0.00764 D80 3.11460 0.00004 -0.00205 0.00724 0.00518 3.11978 D81 -3.13579 -0.00001 0.00116 -0.00378 -0.00261 -3.13840 D82 -0.00151 -0.00003 0.00101 -0.00394 -0.00293 -0.00444 D83 0.00596 -0.00002 0.00083 -0.00303 -0.00221 0.00375 D84 3.14023 -0.00004 0.00067 -0.00320 -0.00253 3.13771 D85 0.00649 -0.00001 -0.00015 0.00029 0.00014 0.00662 D86 3.13906 -0.00001 -0.00051 0.00140 0.00089 3.13996 D87 -3.11785 -0.00002 0.00128 -0.00442 -0.00313 -3.12098 D88 0.01472 -0.00002 0.00093 -0.00330 -0.00237 0.01235 D89 3.13930 -0.00003 0.00070 -0.00284 -0.00214 3.13716 D90 0.00024 -0.00002 0.00074 -0.00267 -0.00194 -0.00170 D91 0.00669 -0.00003 0.00104 -0.00390 -0.00285 0.00383 D92 -3.13237 -0.00002 0.00108 -0.00373 -0.00265 -3.13503 D93 3.14035 0.00003 -0.00051 0.00235 0.00184 -3.14099 D94 0.00211 0.00003 -0.00093 0.00369 0.00276 0.00486 D95 -0.00377 0.00002 -0.00054 0.00218 0.00164 -0.00213 D96 3.14116 0.00002 -0.00097 0.00353 0.00256 -3.13946 D97 0.00062 -0.00000 -0.00025 0.00069 0.00044 0.00106 D98 -3.13360 0.00002 -0.00008 0.00082 0.00074 -3.13286 D99 3.13886 -0.00000 0.00018 -0.00065 -0.00047 3.13839 D100 0.00464 0.00002 0.00034 -0.00051 -0.00017 0.00446 D101 3.13268 -0.00003 0.00085 -0.00486 -0.00403 3.12866 D102 -0.01025 -0.00011 -0.00306 0.00506 0.00199 -0.00827 D103 -0.00446 0.00023 -0.00022 0.00783 0.00760 0.00314 D104 3.13578 0.00016 -0.00413 0.01774 0.01361 -3.13379 D105 0.03599 -0.00034 -0.00153 -0.00172 -0.00326 0.03273 D106 -3.13388 0.00008 -0.00033 0.00447 0.00412 -3.12976 D107 -3.11014 -0.00061 -0.00044 -0.01464 -0.01507 -3.12521 D108 0.00318 -0.00019 0.00076 -0.00844 -0.00769 -0.00451 D109 -3.14069 -0.00009 0.00055 -0.00421 -0.00366 3.13884 D110 0.00058 -0.00012 -0.00047 -0.00206 -0.00254 -0.00195 D111 0.00226 -0.00001 0.00450 -0.01421 -0.00971 -0.00745 D112 -3.13966 -0.00005 0.00348 -0.01206 -0.00858 3.13495 D113 -3.13715 -0.00009 -0.00037 -0.00147 -0.00185 -3.13900 D114 -0.00127 0.00002 -0.00165 0.00558 0.00394 0.00267 D115 0.00477 -0.00005 0.00065 -0.00363 -0.00298 0.00179 D116 3.14065 0.00006 -0.00063 0.00343 0.00281 -3.13973 D117 -0.00599 0.00010 -0.00013 0.00320 0.00308 -0.00291 D118 3.13164 0.00019 -0.00077 0.00754 0.00677 3.13841 D119 3.14140 -0.00001 0.00118 -0.00398 -0.00280 3.13860 D120 -0.00416 0.00008 0.00054 0.00036 0.00090 -0.00326 D121 3.11572 0.00043 0.00061 0.00899 0.00961 3.12533 D122 0.00212 0.00003 -0.00059 0.00293 0.00234 0.00446 D123 -0.02200 0.00034 0.00123 0.00476 0.00599 -0.01600 D124 -3.13560 -0.00006 0.00003 -0.00130 -0.00127 -3.13687 Item Value Threshold Converged? Maximum Force 0.002824 0.000002 NO RMS Force 0.000641 0.000001 NO Maximum Displacement 0.396011 0.000006 NO RMS Displacement 0.110585 0.000004 NO Predicted change in Energy=-4.699258D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.924167 8.017228 6.631912 2 9 0 -1.713450 11.017107 3.106002 3 9 0 2.252696 9.316124 -0.156289 4 8 0 1.187595 8.241788 4.393234 5 7 0 1.128376 11.178154 5.026892 6 7 0 2.415387 10.937418 5.356845 7 7 0 2.230877 12.926397 4.316364 8 7 0 -0.473392 7.320160 6.484917 9 7 0 3.571864 4.190914 12.108600 10 6 0 3.036788 12.012799 4.912981 11 6 0 1.038991 12.362130 4.404975 12 6 0 0.083701 10.206929 5.256473 13 6 0 0.073579 9.078267 4.197189 14 6 0 -1.250659 8.266531 4.345323 15 6 0 -1.252497 7.036081 3.437577 16 6 0 -1.428108 7.848876 5.775441 17 6 0 -2.192578 7.331398 8.018048 18 6 0 -0.884297 7.025604 7.765447 19 6 0 2.815809 4.671419 11.371516 20 6 0 0.064308 6.423349 8.706020 21 6 0 -0.211670 6.372643 10.077422 22 6 0 0.684254 5.795756 10.955685 23 6 0 1.884317 5.263500 10.468957 24 6 0 2.175319 5.312732 9.101778 25 6 0 1.268287 5.888646 8.233019 26 6 0 0.179491 9.641242 2.791052 27 6 0 1.191930 9.222825 1.932143 28 6 0 1.260912 9.736896 0.650621 29 6 0 0.354971 10.663177 0.168307 30 6 0 -0.659158 11.088225 1.014736 31 6 0 -0.725704 10.571442 2.293676 32 1 0 4.100211 12.144785 5.030539 33 1 0 0.100728 12.763090 4.060089 34 1 0 1.002726 7.735627 5.204166 35 1 0 -2.076247 8.921327 4.070542 36 1 0 -2.759371 7.177936 8.920327 37 1 0 -1.125980 6.797679 10.465173 38 1 0 0.463902 5.762300 12.012551 39 1 0 3.101028 4.899661 8.728082 40 1 0 1.484129 5.922110 7.175627 41 1 0 1.914865 8.497051 2.268046 42 1 0 0.441943 11.039601 -0.839998 43 1 0 -1.394207 11.811826 0.695679 44 1 0 -0.864246 10.735123 5.272001 45 1 0 0.248704 9.763205 6.234821 46 1 0 -0.405563 6.395367 3.677067 47 1 0 -2.170438 6.469308 3.576542 48 1 0 -1.185314 7.331264 2.391839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.785097 0.000000 3 F 8.635202 5.409824 0.000000 4 O 4.687078 4.216092 4.794455 0.000000 5 N 5.384297 3.433909 5.621087 3.004543 0.000000 6 N 6.218050 4.703185 5.748888 3.114874 1.350267 7 N 7.485731 4.546216 5.747971 4.799990 2.185568 8 N 2.552216 5.159674 7.451245 2.825494 4.424435 9 N 9.318434 12.473101 13.357975 9.034445 10.244157 10 C 7.379180 5.178933 5.795201 4.232042 2.086059 11 C 6.288406 3.327515 5.617505 4.123038 1.340361 12 C 3.966597 2.917305 5.898820 2.413617 1.444761 13 C 4.005017 2.853641 4.874207 1.406827 2.492094 14 C 2.844516 3.052173 5.799970 2.438851 3.821243 15 C 3.736430 4.021317 5.513696 2.884625 5.035003 16 C 1.732074 4.152711 7.133481 2.984423 4.263804 17 C 1.710835 6.159725 9.514168 5.039213 5.896888 18 C 2.535604 6.191125 8.822761 4.140491 5.366024 19 C 8.161226 11.362247 12.441088 8.005937 9.243337 20 C 3.971569 7.458100 9.575893 4.813380 6.105441 21 C 4.683357 8.510410 10.930051 6.145050 7.099050 22 C 6.053978 9.727745 11.761334 7.021552 8.019853 23 C 6.739988 10.013043 11.377843 6.802208 8.072834 24 C 6.278479 9.143946 10.086870 5.632527 7.218308 25 C 4.966999 7.840802 9.115764 4.504191 6.186899 26 C 5.198300 2.361233 3.618107 2.354089 2.874277 27 C 6.362669 3.610904 2.344243 2.649419 3.661260 28 C 7.499866 4.063823 1.346028 4.030865 4.609397 29 C 7.715697 3.610219 2.349740 4.940283 4.946636 30 C 6.790726 2.343071 3.604239 4.788209 4.393263 31 C 5.493408 1.354301 4.055739 3.673710 3.358003 32 H 8.303193 6.226890 6.190138 4.911504 3.125090 33 H 6.187687 2.692579 5.855800 4.662021 2.121978 34 H 4.187869 4.748475 5.726681 0.973646 3.449378 35 H 2.845519 2.335434 6.063144 3.349413 4.034536 36 H 2.443033 7.045535 10.586672 6.099582 6.802585 37 H 4.406207 8.503299 11.426875 6.656315 7.337955 38 H 6.746479 10.567899 12.802739 8.045221 8.864110 39 H 7.100431 9.602610 9.957753 5.798443 7.550472 40 H 4.911030 7.262600 8.115850 3.634632 5.689431 41 H 6.533742 4.496390 2.581165 2.260642 3.926590 42 H 8.734694 4.496347 2.591652 5.980842 5.908535 43 H 7.209620 2.557958 4.500475 5.751764 5.052165 44 H 3.671455 2.343547 6.418350 3.346491 2.055943 45 H 3.643244 3.900235 6.712835 2.566646 2.057911 46 H 4.207720 4.837061 5.503797 2.541716 5.200967 47 H 3.507057 4.594858 6.450001 3.883949 5.929496 48 H 4.633829 3.791358 4.717260 3.235017 5.205308 6 7 8 9 10 6 N 0.000000 7 N 2.252261 0.000000 8 N 4.764677 6.591326 0.000000 9 N 9.614518 11.782438 7.601453 0.000000 10 C 1.318938 1.356505 6.067389 10.641669 0.000000 11 C 2.197801 1.321681 5.659940 11.512170 2.090764 12 C 2.445496 3.590220 3.186355 9.762754 3.478488 13 C 3.207072 4.413189 2.936634 9.935525 4.231365 14 C 4.647226 5.816896 2.465284 10.006791 5.721798 15 C 5.688356 6.899419 3.158163 10.322601 6.733685 16 C 4.948410 6.426374 1.301683 8.859420 6.165824 17 C 6.427965 8.035759 2.303523 7.734601 7.674844 18 C 5.656109 7.511313 1.376722 6.837823 6.955831 19 C 8.694788 10.874831 6.458600 1.160086 9.780458 20 C 6.092731 8.139578 2.454932 5.372547 7.380023 21 C 7.072654 9.061319 3.724563 4.816717 8.308747 22 C 7.796186 9.865022 4.863303 3.499004 8.983335 23 C 7.655656 9.833335 5.065690 2.585863 8.817601 24 C 6.761601 8.992839 4.230059 3.499971 7.948524 25 C 5.922695 8.111516 2.852812 4.817561 7.187176 26 C 3.641786 4.162572 4.411159 11.315078 4.276800 27 C 4.020605 4.525524 5.207801 11.599332 4.480274 28 C 4.992255 4.954939 6.548850 12.937686 5.147930 29 C 5.589406 5.084051 7.194548 13.957407 5.614763 30 C 5.322545 4.757302 6.644976 13.731288 5.450795 31 C 4.402658 4.287009 5.310461 12.470484 4.805686 32 H 2.098295 2.148342 6.805150 10.660308 1.078011 33 H 3.220606 2.151715 5.986225 12.260079 3.148144 34 H 3.502912 5.407461 1.997964 8.175370 4.745145 35 H 5.088612 5.886622 3.310904 10.903593 6.034072 36 H 7.321901 8.896283 3.343224 7.692330 8.545770 37 H 7.468181 9.307927 4.067098 5.618347 8.680607 38 H 8.653818 10.661978 5.818950 3.483950 9.802672 39 H 6.949089 9.200483 4.864882 3.485960 8.071917 40 H 5.415582 7.602174 2.502701 5.629379 6.680330 41 H 3.968197 4.890253 4.987068 10.868531 4.540361 42 H 6.504290 5.774803 8.265982 14.978889 6.385695 43 H 6.083097 5.243364 7.385001 14.594346 6.120437 44 H 3.286962 3.910845 3.644983 10.452026 4.120609 45 H 2.616130 4.197054 2.559773 8.751863 3.818553 46 H 5.604431 7.072048 2.957003 9.579682 6.703194 47 H 6.645546 7.849389 3.473120 10.533809 7.722148 48 H 5.895817 6.832252 4.154545 11.265345 6.789630 11 12 13 14 15 11 C 0.000000 12 C 2.506496 0.000000 13 C 3.429133 1.547922 0.000000 14 C 4.692546 2.525046 1.560278 0.000000 15 C 5.878229 3.892054 2.550688 1.529056 0.000000 16 C 5.322989 2.848737 2.501468 1.500387 2.481347 17 C 6.986101 4.590906 4.773467 3.905201 4.685262 18 C 6.593202 4.165669 4.226514 3.656689 4.343518 19 C 10.527906 8.689075 8.855004 8.878535 9.224431 20 C 7.397170 5.120081 5.232422 4.913465 5.464972 21 C 8.343546 6.166890 6.479113 6.125624 6.753592 22 C 9.281967 7.231882 7.538241 7.317479 7.862020 23 C 9.374273 7.406058 7.560839 7.506341 7.900756 24 C 8.546649 6.566155 6.530816 6.564002 6.841274 25 C 7.524127 5.376861 5.280997 5.207073 5.537800 26 C 3.278220 2.531300 1.518348 2.520103 3.042276 27 C 3.999191 3.639754 2.530225 3.564292 3.608795 28 C 4.586532 4.777094 3.797590 4.703274 4.623716 29 C 4.615592 5.115779 4.338550 5.076359 5.140808 30 C 4.000033 4.395550 3.834689 4.405070 4.758370 31 C 3.283032 3.092923 2.547898 3.130087 3.752972 32 H 3.132034 4.465276 5.129500 6.643959 7.568875 33 H 1.077058 2.822337 3.687473 4.703898 5.917548 34 H 4.695163 2.637172 1.918332 2.469253 2.948937 35 H 4.653566 2.779312 2.159264 1.088971 2.152525 36 H 7.854414 5.539104 5.826225 4.938817 5.687824 37 H 8.507421 6.341676 6.776994 6.294889 7.032777 38 H 10.087799 8.095917 8.498698 8.246046 8.837348 39 H 8.867338 7.023063 6.866963 7.034313 7.176831 40 H 7.024850 4.899390 4.563121 4.581047 4.764774 41 H 4.502494 3.899685 2.729421 3.793252 3.678915 42 H 5.441993 6.163493 5.418097 6.119017 6.098930 43 H 4.470142 5.055764 4.678388 5.090150 5.508705 44 H 2.649754 1.085280 2.186300 2.664956 4.147139 45 H 3.275256 1.086868 2.156793 2.838720 4.185139 46 H 6.182140 4.154745 2.774537 2.159168 1.088653 47 H 6.761072 4.676870 3.496782 2.160330 1.087731 48 H 5.857462 4.252761 2.810003 2.166816 1.088675 16 17 18 19 20 16 C 0.000000 17 C 2.425178 0.000000 18 C 2.221178 1.367083 0.000000 19 C 7.708639 6.588260 5.677737 0.000000 20 C 3.584373 2.528121 1.465347 4.212467 0.000000 21 C 4.708081 3.014006 2.494797 3.706005 1.399813 22 C 5.959220 4.389085 3.761714 2.445522 2.416443 23 C 6.299636 5.186929 4.251964 1.425781 2.786687 24 C 5.520981 4.932343 3.752461 2.444017 2.417945 25 C 4.141586 3.755707 2.478894 3.704946 1.399715 26 C 3.834517 6.187373 5.719949 10.260296 6.734609 27 C 4.850080 7.215999 6.570079 10.604435 7.415795 28 C 6.087628 8.484810 7.910359 11.958861 8.792094 29 C 6.522239 8.899955 8.513769 12.940973 9.536938 30 C 5.809387 8.093918 7.882111 12.669399 9.024430 31 C 4.475312 6.739290 6.522146 11.391214 7.677822 32 H 7.040740 8.467178 7.650559 9.884780 7.907750 33 H 5.424875 7.101266 6.900630 11.238495 7.859919 34 H 2.499626 4.276833 3.259624 7.121295 3.855604 35 H 2.115872 4.257254 4.320513 9.762077 5.684147 36 H 3.480335 1.076528 2.207455 6.585863 2.930614 37 H 4.815587 2.722298 2.720088 4.569480 2.156740 38 H 6.843613 5.047277 4.631573 2.670658 3.395557 39 H 6.158655 5.868540 4.618345 2.668555 3.397613 40 H 3.762190 4.026654 2.678624 4.576361 2.146913 41 H 4.888498 7.161869 6.342072 9.915660 7.012297 42 H 7.579040 9.957733 9.587741 13.975337 10.610319 43 H 6.442833 8.621411 8.552751 13.516032 9.763633 44 H 2.983590 4.570622 4.469699 9.354966 5.589821 45 H 2.585997 3.879877 3.334811 7.674760 4.158782 46 H 2.749811 4.786825 4.164281 8.517851 5.050934 47 H 2.699892 4.524451 4.417075 9.426382 5.595333 48 H 3.431564 5.715663 5.390705 10.184221 6.500366 21 22 23 24 25 21 C 0.000000 22 C 1.380878 0.000000 23 C 2.403468 1.400126 0.000000 24 C 2.788011 2.427665 1.398672 0.000000 25 C 2.413783 2.786150 2.402024 1.381711 0.000000 26 C 7.995494 9.039015 9.001182 7.908514 6.699437 27 C 8.742951 9.665757 9.435722 8.225543 7.129069 28 C 10.116880 11.048052 10.807387 9.582871 8.503049 29 C 10.812970 11.839246 11.730252 10.571085 9.416468 30 C 10.225910 11.341845 11.392058 10.333965 9.102432 31 C 8.858941 9.991274 10.090672 9.078558 7.821788 32 H 8.796645 9.332004 9.046472 8.182734 7.577265 33 H 8.783148 9.820056 10.024900 9.232031 8.126163 34 H 5.203950 6.078198 5.882741 4.736747 3.557501 35 H 6.786386 8.049519 8.366927 7.510733 6.140788 36 H 2.911726 4.232217 5.256155 5.278549 4.284471 37 H 1.080264 2.126359 3.378699 3.868138 3.397259 38 H 2.138607 1.080111 2.156168 3.406414 3.866246 39 H 3.868379 3.406758 2.154858 1.080377 2.140588 40 H 3.391036 3.865825 3.382298 2.135215 1.079715 41 H 8.367891 9.180766 8.815425 7.543713 6.542380 42 H 11.891079 12.911033 12.780307 11.603471 10.465888 43 H 10.908721 12.073973 12.212545 11.209025 9.949092 44 H 6.522971 7.687618 8.031289 7.301265 6.066602 45 H 5.145234 6.181983 6.391438 5.633649 4.477114 46 H 6.403331 7.384139 7.256338 6.104142 4.880086 47 H 6.790254 7.940698 8.087051 7.124009 5.817626 48 H 7.806095 8.899018 8.884712 7.771204 6.497745 26 27 28 29 30 26 C 0.000000 27 C 1.392060 0.000000 28 C 2.400013 1.382507 0.000000 29 C 2.820272 2.426156 1.382517 0.000000 30 C 2.439752 2.783502 2.375992 1.387648 0.000000 31 C 1.389975 2.372087 2.709749 2.386099 1.381008 32 H 5.162856 5.157131 5.748324 6.313738 6.316215 33 H 3.370845 4.272278 4.704078 4.429475 3.557636 34 H 3.183112 3.599124 4.980613 5.860889 5.617214 35 H 2.691417 3.917223 4.847436 4.916533 4.005189 36 H 7.229993 8.284266 9.544579 9.921889 9.066401 37 H 8.287474 9.168786 10.519585 11.097781 10.389295 38 H 10.008153 10.682691 12.063420 12.818603 12.271050 39 H 8.140411 8.277632 9.593239 10.678422 10.579840 40 H 5.895636 6.202760 7.561622 8.535529 8.320998 41 H 2.143416 1.078060 2.140312 3.396215 3.861420 42 H 3.899848 3.398223 2.142357 1.079786 2.157504 43 H 3.402726 3.862625 3.370017 2.158040 1.079672 44 H 2.905352 4.203517 5.183618 5.247796 4.276803 45 H 3.446624 4.437875 5.675258 6.133828 5.461610 46 H 3.415115 3.686633 4.806488 5.577097 5.401411 47 H 4.024963 4.646658 5.568870 5.965090 5.493743 48 H 2.712574 3.072558 3.847457 4.291645 4.035841 31 32 33 34 35 31 C 0.000000 32 H 5.766739 0.000000 33 H 2.933688 4.161723 0.000000 34 H 4.415910 5.391218 5.234300 0.000000 35 H 2.775625 7.032844 4.415707 3.488704 0.000000 36 H 7.717783 9.319544 7.937004 5.317353 5.198700 37 H 9.009709 9.243368 8.838327 5.752332 6.804718 38 H 10.908691 10.134464 10.601161 7.109040 8.916687 39 H 9.392260 8.195243 9.624212 4.986337 8.041806 40 H 7.094582 7.082865 7.643258 2.721627 5.595814 41 H 3.358029 5.070805 4.970071 3.167422 4.399770 42 H 3.376757 7.004824 5.205545 6.911052 5.911156 43 H 2.130503 7.006461 3.802498 6.533539 4.495538 44 H 2.986034 5.166361 2.551971 3.533717 2.490442 45 H 4.139486 4.685758 3.708189 2.396220 3.286070 46 H 4.410880 7.428977 6.399292 2.472166 3.053929 47 H 4.534369 8.581735 6.708480 3.784401 2.503059 48 H 3.274085 7.620334 5.825951 3.586114 2.477924 36 37 38 39 40 36 H 0.000000 37 H 2.280156 0.000000 38 H 4.685655 2.448288 0.000000 39 H 6.290610 4.948490 4.299572 0.000000 40 H 4.756929 4.289569 4.945931 2.463713 0.000000 41 H 8.236588 8.906598 10.224457 7.488675 5.558795 42 H 10.973824 12.176172 13.893826 11.675519 9.566876 43 H 9.538419 10.984381 12.966145 11.511066 9.217554 44 H 5.436484 6.522346 8.481035 7.856240 5.683639 45 H 4.789997 5.346024 7.031053 6.164913 4.143115 46 H 5.800397 6.838072 8.404584 6.328196 4.004352 47 H 5.422640 6.975095 8.865994 7.535948 5.158362 48 H 6.717315 8.091165 9.886337 8.027041 5.656525 41 42 43 44 45 41 H 0.000000 42 H 4.277149 0.000000 43 H 4.940651 2.515170 0.000000 44 H 4.664350 6.257425 4.731054 0.000000 45 H 4.484924 7.191634 6.130098 1.763606 0.000000 46 H 3.433192 6.533839 6.261319 4.646255 4.279312 47 H 4.744851 6.871531 6.119183 4.772619 4.875290 48 H 3.314438 5.181168 4.795417 4.470421 4.768570 46 47 48 46 H 0.000000 47 H 1.769281 0.000000 48 H 1.770798 1.765491 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2405740 0.0711365 0.0657895 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3136.8458053096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3136.8059310068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-115073.chk" B after Tr= 0.033028 0.002409 0.004831 Rot= 0.999999 0.000359 0.000676 -0.000739 Ang= 0.12 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39596067. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2384 611. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2409 1644. Error on total polarization charges = 0.01044 SCF Done: E(RPW6B95D3) = -1797.55914058 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0077 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000110815 0.000445171 -0.000698972 2 9 -0.000346946 0.000895588 0.000827729 3 9 -0.001247358 0.000423069 0.000800961 4 8 -0.001482208 -0.001168267 0.001038781 5 7 0.002741052 -0.000131442 0.000752663 6 7 0.000305679 -0.003622714 0.001737081 7 7 -0.001810600 0.001423610 -0.000786397 8 7 -0.001235324 -0.000896970 -0.000668965 9 7 -0.000904315 0.000563908 -0.001052581 10 6 -0.006092269 -0.000263567 -0.000920362 11 6 0.003464567 0.002079707 -0.000278218 12 6 0.002986014 0.000839599 -0.000110712 13 6 -0.000337793 0.000180610 0.000337894 14 6 0.000621918 -0.000256469 0.000230859 15 6 -0.000017275 0.000079334 0.000301146 16 6 -0.000573679 -0.000679119 0.000027872 17 6 0.000107116 0.000074987 -0.000084029 18 6 0.000865194 -0.000651160 0.000009944 19 6 0.001447176 -0.000954284 0.001905867 20 6 0.000568117 -0.000200530 0.000214602 21 6 0.000753760 -0.000454080 -0.001220936 22 6 0.000814397 -0.000209394 -0.001223712 23 6 -0.000101469 0.000024759 -0.000033435 24 6 -0.001170122 0.000350388 0.001072359 25 6 -0.001024654 0.000557463 0.000370480 26 6 0.000146048 -0.001530709 -0.000651110 27 6 -0.000385180 -0.000131477 0.000424064 28 6 0.001109315 -0.000054839 -0.000660925 29 6 0.000049020 -0.000299038 -0.000018254 30 6 0.000090984 -0.000424297 0.000374455 31 6 0.000420040 0.000254025 -0.000193053 32 1 -0.000608030 -0.000204804 -0.000079068 33 1 0.000033770 0.000412234 -0.000692583 34 1 0.000964335 0.001957829 -0.000447006 35 1 0.000031697 0.000271423 0.000137794 36 1 0.000241743 -0.000018862 -0.000192833 37 1 -0.000256966 0.000260196 -0.000113669 38 1 0.000524314 -0.000233920 0.000071591 39 1 -0.000004808 -0.000018846 0.000482056 40 1 -0.000311340 0.000205663 0.000002587 41 1 0.000196930 0.000116152 0.000317452 42 1 0.000201510 -0.000076010 0.000135785 43 1 -0.000110209 0.000087775 0.000148664 44 1 -0.000710655 0.000697265 -0.000834992 45 1 0.000423998 0.000351528 -0.000391096 46 1 -0.000349679 0.000090318 -0.000333691 47 1 -0.000337028 -0.000381592 -0.000096396 48 1 0.000420028 0.000219787 0.000060310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006092269 RMS 0.000996220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004449942 RMS 0.000862175 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= 2.72D-04 DEPred=-4.70D-04 R=-5.79D-01 Trust test=-5.79D-01 RLast= 2.98D-01 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00220 0.00381 0.00428 0.00624 0.00825 Eigenvalues --- 0.01184 0.01218 0.01307 0.01520 0.01683 Eigenvalues --- 0.01721 0.01740 0.01758 0.01847 0.01851 Eigenvalues --- 0.02051 0.02120 0.02125 0.02185 0.02193 Eigenvalues --- 0.02224 0.02226 0.02227 0.02239 0.02256 Eigenvalues --- 0.02261 0.02264 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02391 0.02462 Eigenvalues --- 0.02499 0.02555 0.02596 0.04265 0.04466 Eigenvalues --- 0.05050 0.05160 0.05430 0.05608 0.05697 Eigenvalues --- 0.05892 0.06728 0.07092 0.09529 0.12663 Eigenvalues --- 0.15007 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16038 0.16508 Eigenvalues --- 0.17342 0.17976 0.18985 0.21967 0.22113 Eigenvalues --- 0.22358 0.22748 0.23356 0.23496 0.23699 Eigenvalues --- 0.23741 0.24465 0.24653 0.24946 0.24981 Eigenvalues --- 0.24997 0.24998 0.24999 0.25000 0.25000 Eigenvalues --- 0.26371 0.26853 0.27893 0.29505 0.29894 Eigenvalues --- 0.31073 0.32216 0.33359 0.34501 0.34900 Eigenvalues --- 0.34979 0.35016 0.35059 0.35161 0.35681 Eigenvalues --- 0.35849 0.35950 0.35962 0.35998 0.36004 Eigenvalues --- 0.36046 0.36220 0.36282 0.36305 0.36466 Eigenvalues --- 0.37005 0.39229 0.41351 0.42146 0.42947 Eigenvalues --- 0.43607 0.43750 0.44319 0.46075 0.46607 Eigenvalues --- 0.47183 0.47315 0.47485 0.47815 0.47935 Eigenvalues --- 0.48469 0.48847 0.49077 0.49684 0.52127 Eigenvalues --- 0.52577 0.53710 0.54531 0.56398 0.60183 Eigenvalues --- 0.63146 0.65280 1.28544 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.07122621D-03. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37068 0.32197 0.30736 Iteration 1 RMS(Cart)= 0.10983660 RMS(Int)= 0.00103236 Iteration 2 RMS(Cart)= 0.00316344 RMS(Int)= 0.00000717 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00000715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27315 -0.00061 0.00245 -0.00360 -0.00115 3.27200 R2 3.23301 0.00073 0.00247 -0.00180 0.00067 3.23368 R3 2.55926 0.00104 0.00344 -0.00296 0.00048 2.55974 R4 2.54362 -0.00153 -0.00594 0.00558 -0.00037 2.54326 R5 2.65852 -0.00080 -0.00561 0.00554 -0.00007 2.65845 R6 1.83992 -0.00157 -0.00436 0.00430 -0.00006 1.83987 R7 2.55163 -0.00291 -0.00189 -0.00004 -0.00192 2.54971 R8 2.53292 0.00236 0.00511 -0.00381 0.00130 2.53422 R9 2.73020 -0.00158 -0.00612 0.00532 -0.00080 2.72941 R10 2.49243 -0.00006 -0.00061 0.00058 -0.00003 2.49240 R11 2.56342 -0.00015 -0.00002 -0.00019 -0.00021 2.56321 R12 2.49761 -0.00445 -0.00657 0.00433 -0.00224 2.49537 R13 2.45982 -0.00022 -0.00159 0.00194 0.00036 2.46019 R14 2.60163 -0.00034 -0.00075 0.00067 -0.00009 2.60154 R15 2.19224 -0.00149 -0.00129 0.00097 -0.00032 2.19193 R16 2.03715 -0.00063 -0.00089 0.00025 -0.00065 2.03650 R17 2.03534 0.00034 0.00052 -0.00035 0.00016 2.03551 R18 2.92515 0.00006 -0.00111 0.00204 0.00093 2.92608 R19 2.05088 0.00095 0.00190 -0.00120 0.00069 2.05157 R20 2.05388 -0.00043 0.00083 -0.00126 -0.00043 2.05346 R21 2.94850 0.00089 0.00065 0.00158 0.00223 2.95073 R22 2.86926 -0.00166 -0.00085 -0.00161 -0.00246 2.86680 R23 2.88950 0.00003 -0.00011 0.00027 0.00016 2.88965 R24 2.83532 -0.00052 -0.00192 0.00278 0.00086 2.83618 R25 2.05786 0.00010 0.00127 -0.00105 0.00022 2.05807 R26 2.05726 -0.00040 -0.00064 0.00034 -0.00031 2.05695 R27 2.05551 0.00047 0.00090 -0.00042 0.00048 2.05599 R28 2.05730 0.00003 -0.00008 0.00001 -0.00006 2.05723 R29 2.58341 0.00026 0.00003 -0.00011 -0.00009 2.58333 R30 2.03434 -0.00029 -0.00044 0.00015 -0.00029 2.03405 R31 2.76910 0.00055 0.00055 0.00003 0.00058 2.76968 R32 2.69433 0.00105 0.00205 -0.00126 0.00080 2.69513 R33 2.64526 -0.00103 -0.00192 0.00123 -0.00069 2.64458 R34 2.64508 -0.00151 -0.00227 0.00125 -0.00102 2.64405 R35 2.60948 0.00057 0.00022 0.00024 0.00046 2.60994 R36 2.04140 0.00028 0.00094 -0.00075 0.00018 2.04159 R37 2.64585 -0.00150 -0.00195 0.00083 -0.00112 2.64474 R38 2.04111 -0.00003 0.00024 -0.00031 -0.00008 2.04104 R39 2.64311 -0.00102 -0.00166 0.00094 -0.00073 2.64238 R40 2.61106 0.00079 0.00056 0.00004 0.00061 2.61166 R41 2.04162 -0.00017 0.00004 -0.00024 -0.00020 2.04142 R42 2.04037 -0.00006 0.00018 -0.00023 -0.00005 2.04032 R43 2.63061 -0.00089 -0.00113 0.00036 -0.00078 2.62984 R44 2.62667 -0.00011 -0.00036 0.00013 -0.00023 2.62645 R45 2.61256 -0.00026 0.00028 -0.00056 -0.00028 2.61228 R46 2.03724 0.00015 0.00003 0.00018 0.00021 2.03745 R47 2.61258 -0.00026 0.00010 -0.00031 -0.00020 2.61238 R48 2.62227 0.00024 -0.00017 0.00046 0.00029 2.62256 R49 2.04050 -0.00014 -0.00012 -0.00002 -0.00014 2.04036 R50 2.60973 -0.00058 -0.00092 0.00056 -0.00036 2.60936 R51 2.04028 0.00009 0.00028 -0.00021 0.00007 2.04035 A1 1.56311 -0.00056 -0.00148 0.00154 0.00007 1.56319 A2 1.84919 -0.00006 0.00703 -0.00686 0.00017 1.84936 A3 1.91180 0.00198 0.00152 0.00188 0.00340 1.91520 A4 2.13001 -0.00111 -0.00452 0.00254 -0.00198 2.12803 A5 2.23867 -0.00087 0.00301 -0.00447 -0.00146 2.23721 A6 1.79411 -0.00424 -0.00540 -0.00131 -0.00671 1.78740 A7 1.79132 -0.00262 -0.00298 -0.00190 -0.00489 1.78643 A8 1.95515 0.00056 0.00152 0.00016 0.00169 1.95684 A9 2.00119 0.00437 0.00608 0.00133 0.00740 2.00860 A10 2.12691 -0.00230 -0.00298 -0.00104 -0.00403 2.12288 A11 2.15504 -0.00207 -0.00309 -0.00029 -0.00338 2.15167 A12 1.92633 0.00051 0.00078 0.00000 0.00079 1.92711 A13 2.13591 0.00034 0.00024 0.00090 0.00115 2.13705 A14 2.22079 -0.00085 -0.00096 -0.00095 -0.00191 2.21888 A15 1.96725 0.00031 0.00265 -0.00166 0.00099 1.96824 A16 1.88250 -0.00049 0.00221 -0.00595 -0.00375 1.87875 A17 1.88359 -0.00003 -0.00191 0.00249 0.00057 1.88416 A18 1.93794 -0.00054 -0.00639 0.00540 -0.00100 1.93694 A19 1.89580 0.00037 0.00081 0.00063 0.00144 1.89724 A20 1.89486 0.00040 0.00280 -0.00097 0.00183 1.89669 A21 1.91028 -0.00017 0.00439 -0.00252 0.00184 1.91212 A22 1.92784 -0.00039 -0.00205 0.00694 0.00490 1.93274 A23 1.86950 0.00071 -0.00198 -0.00111 -0.00308 1.86641 A24 1.89644 0.00240 0.00330 0.00179 0.00508 1.90152 A25 1.94222 -0.00162 -0.00247 -0.00107 -0.00355 1.93867 A26 1.91774 -0.00099 -0.00132 -0.00396 -0.00528 1.91247 A27 1.94261 -0.00023 -0.00253 0.00258 0.00005 1.94266 A28 1.91313 0.00223 0.00050 0.00933 0.00983 1.92297 A29 1.88248 -0.00095 -0.00010 -0.00492 -0.00504 1.87744 A30 1.91954 -0.00192 -0.00167 -0.00069 -0.00237 1.91717 A31 1.91045 0.00041 0.00212 -0.00467 -0.00256 1.90789 A32 1.89466 0.00051 0.00183 -0.00185 -0.00001 1.89465 A33 1.91992 0.00037 -0.00280 0.00331 0.00052 1.92043 A34 1.92247 0.00038 0.00396 -0.00285 0.00111 1.92358 A35 1.93049 -0.00050 -0.00161 0.00051 -0.00109 1.92940 A36 1.89838 -0.00024 0.00124 -0.00138 -0.00015 1.89823 A37 1.89957 -0.00015 -0.00245 0.00172 -0.00071 1.89885 A38 1.89239 0.00013 0.00166 -0.00135 0.00032 1.89270 A39 1.98611 0.00035 0.00006 -0.00085 -0.00082 1.98529 A40 2.14888 0.00069 -0.00264 0.00255 -0.00013 2.14875 A41 2.14819 -0.00105 0.00258 -0.00180 0.00074 2.14893 A42 1.92750 0.00057 0.00080 -0.00002 0.00078 1.92828 A43 2.10723 -0.00017 0.00180 -0.00215 -0.00035 2.10688 A44 2.24828 -0.00041 -0.00267 0.00221 -0.00046 2.24782 A45 1.99285 -0.00093 -0.00090 -0.00085 -0.00176 1.99109 A46 2.08489 0.00080 0.00007 0.00119 0.00126 2.08616 A47 2.20538 0.00013 0.00083 -0.00034 0.00049 2.20587 A48 2.11310 0.00025 0.00167 -0.00134 0.00033 2.11343 A49 2.09085 0.00053 0.00021 0.00056 0.00076 2.09162 A50 2.07924 -0.00078 -0.00188 0.00078 -0.00110 2.07814 A51 2.10636 0.00048 0.00100 -0.00035 0.00066 2.10702 A52 2.09933 -0.00049 -0.00203 0.00125 -0.00077 2.09856 A53 2.07741 0.00001 0.00098 -0.00087 0.00011 2.07751 A54 2.08727 0.00056 0.00227 -0.00160 0.00068 2.08794 A55 2.09776 0.00031 0.00247 -0.00176 0.00072 2.09847 A56 2.09813 -0.00086 -0.00475 0.00336 -0.00139 2.09674 A57 2.09182 0.00041 0.00128 -0.00063 0.00065 2.09247 A58 2.09147 0.00079 0.00327 -0.00242 0.00085 2.09232 A59 2.09989 -0.00120 -0.00454 0.00305 -0.00149 2.09839 A60 2.08597 0.00085 0.00342 -0.00236 0.00106 2.08704 A61 2.09777 -0.00088 -0.00447 0.00309 -0.00138 2.09639 A62 2.09943 0.00004 0.00105 -0.00073 0.00032 2.09975 A63 2.10762 0.00010 -0.00028 0.00048 0.00020 2.10781 A64 2.08409 -0.00042 -0.00273 0.00211 -0.00062 2.08347 A65 2.09145 0.00033 0.00302 -0.00259 0.00042 2.09187 A66 2.10679 -0.00042 -0.00279 0.00218 -0.00060 2.10619 A67 2.13423 -0.00041 0.00116 -0.00180 -0.00063 2.13360 A68 2.04205 0.00084 0.00171 -0.00044 0.00128 2.04333 A69 2.09031 -0.00036 0.00004 -0.00078 -0.00073 2.08958 A70 2.09188 -0.00002 -0.00212 0.00211 0.00001 2.09189 A71 2.10098 0.00037 0.00207 -0.00135 0.00073 2.10171 A72 2.06714 0.00015 0.00227 -0.00231 -0.00003 2.06710 A73 2.07503 -0.00009 -0.00033 0.00024 -0.00009 2.07493 A74 2.14102 -0.00006 -0.00194 0.00207 0.00013 2.14115 A75 2.06159 0.00014 0.00164 -0.00150 0.00014 2.06173 A76 2.10199 -0.00026 -0.00344 0.00319 -0.00024 2.10174 A77 2.11961 0.00012 0.00178 -0.00169 0.00010 2.11971 A78 2.07771 -0.00004 -0.00014 0.00010 -0.00003 2.07768 A79 2.12068 0.00020 0.00171 -0.00143 0.00028 2.12096 A80 2.08479 -0.00016 -0.00158 0.00133 -0.00025 2.08454 A81 2.07209 0.00031 0.00220 -0.00211 0.00009 2.07218 A82 2.05724 0.00021 -0.00095 0.00161 0.00067 2.05790 A83 2.15368 -0.00053 -0.00132 0.00054 -0.00078 2.15290 A84 3.13861 0.00029 0.00279 -0.00248 0.00032 3.13892 A85 3.14094 0.00006 -0.00025 0.00468 0.00443 3.14537 D1 0.00101 0.00013 -0.00161 0.00669 0.00508 0.00608 D2 3.13682 -0.00043 0.00071 -0.01200 -0.01129 3.12553 D3 0.00526 -0.00009 0.00105 -0.00436 -0.00331 0.00195 D4 -3.11790 -0.00004 0.00422 -0.00605 -0.00185 -3.11975 D5 1.25546 0.00048 -0.05342 0.04912 -0.00430 1.25115 D6 -0.83186 -0.00213 -0.05902 0.04420 -0.01483 -0.84669 D7 -2.92002 -0.00114 -0.05509 0.04573 -0.00935 -2.92937 D8 0.00570 0.00008 0.00073 -0.00045 0.00028 0.00598 D9 3.07440 -0.00004 0.00101 -0.00133 -0.00032 3.07408 D10 -0.00696 -0.00014 -0.00095 -0.00022 -0.00117 -0.00814 D11 -3.13060 -0.00030 -0.00523 0.00262 -0.00262 -3.13321 D12 -3.06984 0.00000 -0.00085 0.00032 -0.00052 -3.07036 D13 0.08971 -0.00016 -0.00513 0.00316 -0.00196 0.08775 D14 -1.36289 -0.00056 -0.02463 0.02426 -0.00037 -1.36326 D15 2.77465 0.00027 -0.01983 0.02272 0.00289 2.77754 D16 0.73058 0.00007 -0.02328 0.02570 0.00242 0.73300 D17 1.69117 -0.00059 -0.02445 0.02357 -0.00088 1.69029 D18 -0.45448 0.00024 -0.01965 0.02203 0.00238 -0.45209 D19 -2.49855 0.00004 -0.02310 0.02501 0.00191 -2.49664 D20 -0.00277 -0.00003 -0.00034 0.00101 0.00067 -0.00209 D21 3.12961 0.00003 0.00045 0.00023 0.00068 3.13029 D22 -0.00122 -0.00004 -0.00020 -0.00113 -0.00133 -0.00256 D23 -3.13343 -0.00010 -0.00100 -0.00033 -0.00133 -3.13477 D24 0.00486 0.00009 0.00066 0.00077 0.00143 0.00630 D25 3.12740 0.00028 0.00521 -0.00222 0.00300 3.13040 D26 -0.00700 -0.00013 0.00169 -0.00704 -0.00536 -0.01235 D27 3.14037 0.00042 -0.00061 0.01163 0.01102 -3.13179 D28 0.01132 0.00005 -0.00087 0.00360 0.00273 0.01405 D29 -3.14113 0.00008 -0.00079 0.00332 0.00252 -3.13860 D30 1.24387 0.00027 -0.01107 0.02308 0.01202 1.25589 D31 -2.93279 0.00116 -0.00884 0.03113 0.02228 -2.91051 D32 -0.81903 0.00048 -0.00988 0.02670 0.01682 -0.80221 D33 -2.92495 -0.00054 -0.01098 0.01813 0.00716 -2.91779 D34 -0.81842 0.00035 -0.00875 0.02617 0.01741 -0.80101 D35 1.29533 -0.00032 -0.00979 0.02174 0.01195 1.30729 D36 -0.84254 -0.00014 -0.01088 0.02058 0.00971 -0.83283 D37 1.26399 0.00075 -0.00865 0.02862 0.01997 1.28396 D38 -2.90544 0.00008 -0.00969 0.02420 0.01451 -2.89093 D39 -0.93013 -0.00042 -0.03454 -0.03345 -0.06798 -0.99811 D40 1.19732 -0.00147 -0.03798 -0.02625 -0.06420 1.13311 D41 -3.02606 -0.00017 -0.03557 -0.02612 -0.06168 -3.08774 D42 -3.02578 -0.00148 -0.04079 -0.03568 -0.07648 -3.10226 D43 -0.89834 -0.00254 -0.04422 -0.02848 -0.07271 -0.97104 D44 1.16147 -0.00124 -0.04181 -0.02835 -0.07018 1.09129 D45 1.12868 -0.00039 -0.03901 -0.03303 -0.07205 1.05663 D46 -3.02707 -0.00145 -0.04244 -0.02583 -0.06827 -3.09534 D47 -0.96726 -0.00015 -0.04003 -0.02570 -0.06574 -1.03301 D48 0.08186 0.00033 -0.00172 0.01128 0.00956 0.09142 D49 -3.07667 0.00070 0.00676 0.00667 0.01344 -3.06322 D50 2.16918 -0.00036 0.00098 0.00690 0.00786 2.17704 D51 -0.98935 0.00001 0.00946 0.00229 0.01175 -0.97760 D52 -2.01277 0.00094 0.00264 0.00582 0.00846 -2.00431 D53 1.11189 0.00132 0.01112 0.00122 0.01234 1.12423 D54 1.02095 0.00073 -0.00529 0.01407 0.00877 1.02972 D55 3.11340 0.00091 -0.00304 0.01265 0.00961 3.12301 D56 -1.07806 0.00100 0.00055 0.00947 0.01002 -1.06804 D57 -1.10277 -0.00062 -0.00311 0.00102 -0.00208 -1.10485 D58 0.98968 -0.00044 -0.00086 -0.00040 -0.00124 0.98844 D59 3.08140 -0.00036 0.00274 -0.00358 -0.00083 3.08057 D60 3.10027 -0.00033 -0.00564 0.00657 0.00093 3.10120 D61 -1.09047 -0.00015 -0.00339 0.00515 0.00176 -1.08870 D62 1.00126 -0.00006 0.00021 0.00196 0.00218 1.00343 D63 2.33522 -0.00009 -0.01405 -0.00035 -0.01440 2.32082 D64 -0.81268 -0.00069 -0.01154 -0.02076 -0.03230 -0.84498 D65 -1.80677 -0.00017 -0.01797 0.00859 -0.00938 -1.81614 D66 1.32851 -0.00077 -0.01546 -0.01182 -0.02728 1.30124 D67 0.28301 -0.00050 -0.01527 0.00137 -0.01390 0.26911 D68 -2.86489 -0.00111 -0.01275 -0.01904 -0.03180 -2.89669 D69 -0.01037 0.00005 -0.00035 0.00147 0.00112 -0.00925 D70 -3.14023 0.00001 -0.00042 0.00176 0.00134 -3.13889 D71 3.11089 -0.00001 -0.00376 0.00327 -0.00049 3.11040 D72 -0.01897 -0.00005 -0.00383 0.00356 -0.00027 -0.01924 D73 2.89945 0.00005 -0.00956 0.01218 0.00262 2.90208 D74 -0.24157 0.00004 -0.01006 0.01238 0.00232 -0.23925 D75 -0.25443 0.00009 -0.00949 0.01186 0.00237 -0.25206 D76 2.88773 0.00007 -0.00999 0.01206 0.00207 2.88980 D77 3.13452 -0.00002 -0.00212 0.00188 -0.00024 3.13428 D78 -0.02124 -0.00007 -0.00516 0.00440 -0.00075 -0.02200 D79 -0.00764 -0.00001 -0.00163 0.00169 0.00006 -0.00758 D80 3.11978 -0.00005 -0.00467 0.00421 -0.00045 3.11933 D81 -3.13840 0.00005 0.00244 -0.00186 0.00058 -3.13782 D82 -0.00444 0.00004 0.00254 -0.00223 0.00030 -0.00414 D83 0.00375 0.00003 0.00195 -0.00167 0.00028 0.00404 D84 3.13771 0.00003 0.00205 -0.00204 0.00001 3.13772 D85 0.00662 -0.00002 -0.00019 -0.00018 -0.00036 0.00626 D86 3.13996 -0.00002 -0.00091 0.00053 -0.00038 3.13958 D87 -3.12098 0.00003 0.00285 -0.00269 0.00015 -3.12083 D88 0.01235 0.00002 0.00213 -0.00198 0.00014 0.01249 D89 3.13716 0.00002 0.00183 -0.00174 0.00009 3.13725 D90 -0.00170 0.00004 0.00172 -0.00139 0.00034 -0.00136 D91 0.00383 0.00002 0.00251 -0.00242 0.00009 0.00392 D92 -3.13503 0.00003 0.00241 -0.00207 0.00034 -3.13469 D93 -3.14099 0.00000 -0.00150 0.00176 0.00025 -3.14074 D94 0.00486 -0.00002 -0.00237 0.00231 -0.00007 0.00480 D95 -0.00213 -0.00001 -0.00140 0.00141 0.00000 -0.00213 D96 -3.13946 -0.00004 -0.00227 0.00196 -0.00032 -3.13978 D97 0.00106 -0.00002 -0.00045 0.00013 -0.00031 0.00075 D98 -3.13286 -0.00001 -0.00052 0.00049 -0.00003 -3.13289 D99 3.13839 0.00000 0.00042 -0.00041 0.00000 3.13839 D100 0.00446 0.00001 0.00034 -0.00006 0.00028 0.00475 D101 3.12866 0.00011 0.00311 -0.00130 0.00183 3.13049 D102 -0.00827 0.00005 -0.00334 0.00383 0.00048 -0.00778 D103 0.00314 -0.00024 -0.00494 0.00309 -0.00184 0.00129 D104 -3.13379 -0.00030 -0.01139 0.00821 -0.00319 -3.13698 D105 0.03273 0.00027 0.00101 -0.00099 0.00003 0.03276 D106 -3.12976 -0.00009 -0.00282 0.00152 -0.00128 -3.13104 D107 -3.12521 0.00062 0.00918 -0.00540 0.00377 -3.12144 D108 -0.00451 0.00026 0.00535 -0.00289 0.00246 -0.00205 D109 3.13884 0.00011 0.00268 -0.00176 0.00092 3.13975 D110 -0.00195 0.00005 0.00127 -0.00136 -0.00008 -0.00204 D111 -0.00745 0.00017 0.00919 -0.00690 0.00227 -0.00518 D112 3.13495 0.00011 0.00778 -0.00651 0.00127 3.13621 D113 -3.13900 0.00007 0.00091 -0.00039 0.00052 -3.13848 D114 0.00267 -0.00012 -0.00361 0.00228 -0.00133 0.00134 D115 0.00179 0.00014 0.00232 -0.00079 0.00152 0.00332 D116 -3.13973 -0.00006 -0.00220 0.00188 -0.00032 -3.14005 D117 -0.00291 -0.00012 -0.00202 0.00107 -0.00095 -0.00387 D118 3.13841 -0.00026 -0.00479 0.00264 -0.00214 3.13627 D119 3.13860 0.00007 0.00256 -0.00163 0.00092 3.13952 D120 -0.00326 -0.00006 -0.00020 -0.00006 -0.00027 -0.00352 D121 3.12533 -0.00044 -0.00563 0.00326 -0.00237 3.12296 D122 0.00446 -0.00008 -0.00187 0.00081 -0.00106 0.00340 D123 -0.01600 -0.00030 -0.00293 0.00172 -0.00121 -0.01721 D124 -3.13687 0.00006 0.00082 -0.00073 0.00010 -3.13677 Item Value Threshold Converged? Maximum Force 0.004450 0.000002 NO RMS Force 0.000862 0.000001 NO Maximum Displacement 0.398049 0.000006 NO RMS Displacement 0.110042 0.000004 NO Predicted change in Energy=-5.547208D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901786 8.068557 6.704645 2 9 0 -1.695260 11.025489 3.035232 3 9 0 2.324393 9.167560 -0.072587 4 8 0 1.197770 8.339481 4.507032 5 7 0 1.077750 11.316114 4.965836 6 7 0 2.365825 11.121991 5.317474 7 7 0 2.141083 13.048697 4.162696 8 7 0 -0.467432 7.327257 6.523406 9 7 0 3.553157 3.980275 12.043477 10 6 0 2.960402 12.186613 4.814866 11 6 0 0.964173 12.460780 4.276450 12 6 0 0.054120 10.335676 5.243394 13 6 0 0.076061 9.148509 4.249542 14 6 0 -1.244150 8.329958 4.408183 15 6 0 -1.254822 7.108897 3.487767 16 6 0 -1.415132 7.894560 5.834268 17 6 0 -2.173083 7.337623 8.069524 18 6 0 -0.873216 7.011005 7.800340 19 6 0 2.803933 4.496911 11.324338 20 6 0 0.069897 6.367696 8.719487 21 6 0 -0.197843 6.287994 10.090771 22 6 0 0.692241 5.672451 10.948879 23 6 0 1.878392 5.129089 10.442421 24 6 0 2.160934 5.207000 9.075196 25 6 0 1.260120 5.821882 8.226390 26 6 0 0.202484 9.636959 2.818855 27 6 0 1.230155 9.178255 2.000215 28 6 0 1.319037 9.626382 0.695535 29 6 0 0.418927 10.523557 0.151533 30 6 0 -0.609416 10.989408 0.958680 31 6 0 -0.695724 10.539118 2.261156 32 1 0 4.019388 12.349808 4.930135 33 1 0 0.019733 12.818450 3.901821 34 1 0 1.009678 7.879658 5.344357 35 1 0 -2.071920 8.986853 4.144756 36 1 0 -2.736293 7.174580 8.972184 37 1 0 -1.101307 6.721232 10.494799 38 1 0 0.478521 5.617054 12.006144 39 1 0 3.076274 4.785478 8.686021 40 1 0 1.469996 5.877421 7.168753 41 1 0 1.949733 8.473956 2.385728 42 1 0 0.522127 10.848263 -0.873012 43 1 0 -1.339819 11.694770 0.591605 44 1 0 -0.904398 10.844892 5.219528 45 1 0 0.219956 9.953158 6.246873 46 1 0 -0.407640 6.463995 3.714032 47 1 0 -2.172998 6.541871 3.626133 48 1 0 -1.193377 7.415828 2.445098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.864539 0.000000 3 F 8.628536 5.409996 0.000000 4 O 4.659321 4.213129 4.788309 0.000000 5 N 5.422803 3.391354 5.617483 3.014175 0.000000 6 N 6.244633 4.659437 5.733609 3.124665 1.349249 7 N 7.529531 4.481303 5.747561 4.815093 2.185762 8 N 2.551167 5.229898 7.395142 2.804151 4.552427 9 N 9.321130 12.582901 13.236948 9.019342 10.489765 10 C 7.409110 5.117665 5.779826 4.242883 2.079649 11 C 6.335093 3.266997 5.622244 4.134350 1.341050 12 C 4.001558 2.900371 5.897312 2.415567 1.444339 13 C 4.007668 2.852224 4.871977 1.406790 2.492984 14 C 2.844263 3.058493 5.789073 2.443939 3.823523 15 C 3.739217 3.967173 5.452063 2.927190 5.032519 16 C 1.731465 4.209013 7.106019 2.964248 4.321535 17 C 1.711188 6.258814 9.479975 5.005769 6.002431 18 C 2.536545 6.284750 8.766893 4.110926 5.511319 19 C 8.164156 11.470586 12.326184 7.988790 9.482183 20 C 3.972835 7.557881 9.498555 4.785897 6.292257 21 C 4.684822 8.629411 10.860359 6.110194 7.292056 22 C 6.055731 9.847892 11.677004 6.990422 8.233854 23 C 6.742518 10.119534 11.272691 6.782235 8.301403 24 C 6.280060 9.230721 9.969688 5.622121 7.441868 25 C 4.968372 7.922116 9.011063 4.491750 6.391483 26 C 5.214954 2.361412 3.617080 2.350316 2.862723 27 C 6.358933 3.611314 2.343924 2.643618 3.659041 28 C 7.506769 4.064194 1.345834 4.024715 4.598792 29 C 7.745802 3.610740 2.349417 4.934284 4.923384 30 C 6.841232 2.343594 3.604147 4.783183 4.360111 31 C 5.542110 1.354556 4.055692 3.669834 3.326294 32 H 8.329505 6.164551 6.166599 4.921714 3.118178 33 H 6.241201 2.628096 5.868251 4.670676 2.123332 34 H 4.145554 4.748157 5.721053 0.973616 3.457910 35 H 2.843409 2.351373 6.094769 3.352792 4.002506 36 H 2.443013 7.152667 10.554164 6.063945 6.910141 37 H 4.407071 8.632760 11.374954 6.614971 7.512034 38 H 6.748499 10.698306 12.724349 8.010344 9.077681 39 H 7.102229 9.676605 9.822483 5.798592 7.777087 40 H 4.912123 7.321710 7.999500 3.636015 5.880993 41 H 6.508044 4.496460 2.581621 2.254653 3.936392 42 H 8.767601 4.496953 2.591063 5.974558 5.883855 43 H 7.277254 2.558435 4.500488 5.746990 5.012177 44 H 3.728695 2.330070 6.422228 3.347215 2.053124 45 H 3.675126 3.890062 6.706817 2.566539 2.057794 46 H 4.211788 4.788107 5.395530 2.592998 5.226515 47 H 3.512711 4.547551 6.387589 3.920391 5.929213 48 H 4.635565 3.691855 4.667120 3.289725 5.169562 6 7 8 9 10 6 N 0.000000 7 N 2.257480 0.000000 8 N 4.886883 6.716560 0.000000 9 N 9.881952 12.096980 7.605170 0.000000 10 C 1.318922 1.356392 6.187285 10.952084 0.000000 11 C 2.200163 1.320494 5.783716 11.787642 2.085664 12 C 2.442900 3.589402 3.310745 9.943617 3.472187 13 C 3.205952 4.413992 2.963579 9.977287 4.227185 14 C 4.653406 5.812622 2.466347 10.011574 5.719916 15 C 5.706298 6.875240 3.143687 10.300734 6.731456 16 C 4.997902 6.481199 1.301875 8.863396 6.213388 17 C 6.518965 8.154244 2.302137 7.736531 7.775485 18 C 5.792773 7.666301 1.376676 6.839760 7.099056 19 C 8.953549 11.174146 6.462325 1.159918 10.076171 20 C 6.280788 8.348049 2.456064 5.374178 7.580295 21 C 7.261149 9.290842 3.725431 4.817534 8.520762 22 C 8.013182 10.127212 4.864981 3.499492 9.230654 23 C 7.900478 10.110595 5.068877 2.586115 9.091136 24 C 7.010676 9.253392 4.232662 3.500547 8.216116 25 C 6.146181 8.337659 2.854951 4.818681 7.418845 26 C 3.623322 4.147774 4.416697 11.327786 4.253341 27 C 4.008998 4.526195 5.173707 11.544801 4.468359 28 C 4.969400 4.940568 6.514717 12.870338 5.120327 29 C 5.552971 5.042974 7.183504 13.930408 5.565207 30 C 5.279084 4.698046 6.663159 13.759639 5.389533 31 C 4.365078 4.238079 5.341811 12.520592 4.754254 32 H 2.095671 2.146028 6.920700 10.993911 1.077669 33 H 3.222762 2.149697 6.104362 12.525373 3.143311 34 H 3.514624 5.421749 1.969050 8.157983 4.757683 35 H 5.062378 5.852205 3.314606 10.913162 6.000982 36 H 7.414214 9.023593 3.341789 7.693738 8.651942 37 H 7.628393 9.520789 4.067066 5.619189 8.867328 38 H 8.865921 10.932205 5.820656 3.483364 10.051533 39 H 7.211328 9.466564 4.867792 3.485438 8.353207 40 H 5.633405 7.804738 2.504421 5.630423 6.896955 41 H 3.972450 4.911465 4.927269 10.772012 4.550383 42 H 6.465003 5.728986 8.251285 14.939614 6.331534 43 H 6.032720 5.167445 7.417715 14.649233 6.047293 44 H 3.283404 3.904947 3.776876 10.656408 4.111040 45 H 2.614328 4.197248 2.728430 8.965834 3.814317 46 H 5.653323 7.074998 2.939622 9.551776 6.730817 47 H 6.666262 7.825470 3.452532 10.497729 7.721917 48 H 5.886774 6.767421 4.143361 11.245510 6.755003 11 12 13 14 15 11 C 0.000000 12 C 2.505842 0.000000 13 C 3.429374 1.548416 0.000000 14 C 4.685908 2.531006 1.561458 0.000000 15 C 5.847103 3.899700 2.551777 1.529139 0.000000 16 C 5.379429 2.909790 2.511454 1.500842 2.479725 17 C 7.104683 4.683563 4.788551 3.905517 4.678463 18 C 6.744913 4.295505 4.251849 3.658410 4.330531 19 C 10.792621 8.867386 8.895583 8.883267 9.203685 20 C 7.593812 5.275257 5.264349 4.915744 5.447490 21 C 8.559199 6.320148 6.509802 6.128310 6.737266 22 C 9.522430 7.396312 7.572567 7.320701 7.843636 23 C 9.623341 7.580660 7.599729 7.510517 7.880602 24 C 8.779381 6.739784 6.570321 6.567228 6.819382 25 C 7.730756 5.543198 5.318248 5.209657 5.516874 26 C 3.267831 2.527570 1.517047 2.515346 2.993707 27 C 4.003369 3.638804 2.528297 3.555292 3.559516 28 C 4.580687 4.773483 3.795302 4.694081 4.556209 29 C 4.589669 5.108369 4.336126 5.069198 5.058833 30 C 3.955846 4.384794 3.832566 4.401662 4.676665 31 C 3.241829 3.081785 2.546198 3.129039 3.685591 32 H 3.126334 4.458499 5.124583 6.643528 7.573960 33 H 1.077144 2.822263 3.686808 4.690455 5.864718 34 H 4.704166 2.637292 1.918395 2.481719 3.028028 35 H 4.615558 2.747067 2.156603 1.089086 2.150814 36 H 7.980431 5.628748 5.840298 4.938775 5.681364 37 H 8.710711 6.478925 6.803022 6.297246 7.019427 38 H 10.335406 8.257136 8.532176 8.249634 8.820024 39 H 9.100305 7.196513 6.907942 7.037706 7.153916 40 H 7.208460 5.058434 4.600528 4.582824 4.742449 41 H 4.521165 3.902001 2.727539 3.783113 3.653361 42 H 5.414108 6.155664 5.415597 6.111678 6.013052 43 H 4.412849 5.042752 4.676395 5.088947 5.424500 44 H 2.644248 1.085645 2.186295 2.664320 4.132728 45 H 3.274843 1.086642 2.158123 2.856425 4.228173 46 H 6.177347 4.188328 2.779812 2.159494 1.088491 47 H 6.730397 4.687061 3.498781 2.161392 1.087985 48 H 5.784498 4.232284 2.805294 2.166082 1.088642 16 17 18 19 20 16 C 0.000000 17 C 2.425085 0.000000 18 C 2.222562 1.367038 0.000000 19 C 7.712677 6.590459 5.679847 0.000000 20 C 3.586239 2.528670 1.465654 4.214266 0.000000 21 C 4.709635 3.014753 2.494984 3.706795 1.399449 22 C 5.961378 4.390167 3.762404 2.445835 2.416789 23 C 6.303190 5.188711 4.253651 1.426202 2.788065 24 C 5.524024 4.933015 3.753100 2.444650 2.417887 25 C 4.144299 3.756190 2.479245 3.706236 1.399173 26 C 3.839968 6.204820 5.733059 10.272822 6.747082 27 C 4.831705 7.197670 6.539311 10.551352 7.375232 28 C 6.073012 8.474021 7.881906 11.894867 8.750040 29 C 6.524483 8.919825 8.515392 12.916667 9.529052 30 C 5.830834 8.145225 7.918686 12.698438 9.058245 31 C 4.503151 6.794799 6.569753 11.441029 7.726382 32 H 7.085245 8.562970 7.789639 10.199567 8.108226 33 H 5.480683 7.226178 7.051399 11.493196 8.051376 34 H 2.473850 4.224962 3.214297 7.100881 3.815851 35 H 2.116347 4.258403 4.324831 9.771383 5.689949 36 H 3.479993 1.076375 2.207040 6.587613 2.930806 37 H 4.816195 2.722242 2.719577 4.570191 2.156025 38 H 6.845802 5.048598 4.632394 2.669667 3.395961 39 H 6.162111 5.869350 4.619078 2.667988 3.397475 40 H 3.764792 4.026860 2.678537 4.577563 2.146024 41 H 4.852880 7.112974 6.279116 9.820657 6.934451 42 H 7.580563 9.977860 9.586374 13.939930 10.596981 43 H 6.475553 8.694730 8.609369 13.570977 9.819750 44 H 3.056666 4.693929 4.621715 9.556008 5.765782 45 H 2.661123 3.986190 3.502077 7.888487 4.357967 46 H 2.748993 4.780202 4.148964 8.491194 5.029104 47 H 2.698146 4.514083 4.396991 9.392235 5.568049 48 H 3.429991 5.709650 5.380056 10.165603 6.485553 21 22 23 24 25 21 C 0.000000 22 C 1.381120 0.000000 23 C 2.403637 1.399534 0.000000 24 C 2.786354 2.425777 1.398287 0.000000 25 C 2.412225 2.785096 2.402710 1.382033 0.000000 26 C 8.016021 9.058393 9.013785 7.912134 6.701854 27 C 8.709183 9.625933 9.385457 8.166552 7.073287 28 C 10.085446 11.007157 10.748968 9.510965 8.437505 29 C 10.821684 11.840212 11.710367 10.532432 9.381720 30 C 10.279483 11.391594 11.422516 10.343544 9.111427 31 C 8.923161 10.054225 10.140394 9.111703 7.852495 32 H 9.009039 9.585525 9.333164 8.464933 7.816181 33 H 8.999850 10.058757 10.264518 9.448953 8.318198 34 H 5.149752 6.031849 5.857521 4.731559 3.550110 35 H 6.793459 8.057415 8.375434 7.517551 6.146484 36 H 2.912216 4.233032 5.257466 5.278713 4.284544 37 H 1.080362 2.126722 3.378798 3.866574 3.395710 38 H 2.139225 1.080071 2.154757 3.404279 3.865150 39 H 3.866616 3.404535 2.153586 1.080271 2.140983 40 H 3.389461 3.864747 3.382853 2.135740 1.079690 41 H 8.292056 9.097102 8.723734 7.447589 6.451542 42 H 11.896173 12.906396 12.750977 11.553197 10.421529 43 H 10.989608 12.151984 12.267992 11.239117 9.976996 44 H 6.707723 7.882187 8.227572 7.486539 6.241553 45 H 5.327620 6.376235 6.604898 5.856007 4.697645 46 H 6.382616 7.360658 7.230432 6.076157 4.853361 47 H 6.764410 7.911264 8.054285 7.089227 5.785072 48 H 7.792266 8.883086 8.866912 7.751679 6.479480 26 27 28 29 30 26 C 0.000000 27 C 1.391650 0.000000 28 C 2.399019 1.382357 0.000000 29 C 2.819133 2.426016 1.382411 0.000000 30 C 2.438965 2.783719 2.376134 1.387801 0.000000 31 C 1.389855 2.372562 2.709893 2.386042 1.380816 32 H 5.136712 5.140331 5.713212 6.255682 6.248918 33 H 3.365724 4.281617 4.707203 4.414810 3.521832 34 H 3.180853 3.594196 4.975771 5.857013 5.614817 35 H 2.711746 3.942003 4.879008 4.950921 4.037354 36 H 7.250047 8.267754 9.537293 9.948615 9.126487 37 H 8.313931 9.144978 10.503502 11.124385 10.459295 38 H 10.032054 10.647333 12.029591 12.830009 12.332569 39 H 8.137517 8.210033 9.506319 10.621889 10.572836 40 H 5.887472 6.137329 7.481982 8.481315 8.307910 41 H 2.143142 1.078170 2.140705 3.396448 3.861762 42 H 3.898629 3.397891 2.142054 1.079711 2.157639 43 H 3.402047 3.862874 3.370244 2.158377 1.079708 44 H 2.906461 4.206895 5.186033 5.247763 4.273491 45 H 3.442614 4.433405 5.668520 6.125203 5.452216 46 H 3.352804 3.603713 4.700365 5.463942 5.302079 47 H 3.984242 4.601693 5.504264 5.885978 5.416703 48 H 2.649820 3.029451 3.776208 4.185444 3.914195 31 32 33 34 35 31 C 0.000000 32 H 5.712647 0.000000 33 H 2.898105 4.156236 0.000000 34 H 4.414437 5.404829 5.239519 0.000000 35 H 2.802034 7.002166 4.372090 3.487286 0.000000 36 H 7.779584 9.421272 8.072021 5.262182 5.199017 37 H 9.084802 9.426976 9.049870 5.685531 6.811620 38 H 10.980454 10.389303 10.851297 7.055559 8.925341 39 H 9.413354 8.497955 9.836648 5.001149 8.048512 40 H 7.106776 7.307709 7.807303 2.747593 5.599847 41 H 3.358401 5.077373 4.989796 3.160756 4.419382 42 H 3.376646 6.939884 5.189707 6.906952 5.947430 43 H 2.130209 6.926256 3.750809 6.531758 4.526994 44 H 2.981444 5.156762 2.546626 3.531555 2.443471 45 H 4.131314 4.681177 3.707999 2.395328 3.256583 46 H 4.335951 7.464602 6.371579 2.582799 3.052895 47 H 4.474761 8.589424 6.654285 3.856345 2.501424 48 H 3.168033 7.595558 5.725557 3.670734 2.475640 36 37 38 39 40 36 H 0.000000 37 H 2.279706 0.000000 38 H 4.686772 2.449333 0.000000 39 H 6.290917 4.946818 4.296866 0.000000 40 H 4.756874 4.287913 4.944812 2.464665 0.000000 41 H 8.187100 8.839566 10.142916 7.386992 5.463466 42 H 11.001869 12.202256 13.901082 11.604143 9.501458 43 H 9.623739 11.084504 13.058970 11.522143 9.219299 44 H 5.559627 6.698644 8.677610 8.036095 5.840632 45 H 4.887455 5.498723 7.213727 6.388499 4.361662 46 H 5.794455 6.821008 8.382226 6.298869 3.975510 47 H 5.412752 6.954083 8.838011 7.499483 5.124750 48 H 6.711307 8.080138 9.871395 8.006109 5.636769 41 42 43 44 45 41 H 0.000000 42 H 4.277239 0.000000 43 H 4.941020 2.515655 0.000000 44 H 4.668814 6.257317 4.725416 0.000000 45 H 4.482032 7.182289 6.119491 1.764879 0.000000 46 H 3.370688 6.413053 6.162753 4.658921 4.356996 47 H 4.718948 6.786089 6.037790 4.760697 4.922538 48 H 3.316971 5.072910 4.665429 4.420344 4.784250 46 47 48 46 H 0.000000 47 H 1.769260 0.000000 48 H 1.770188 1.765871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2392220 0.0699964 0.0654593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3131.9726482991 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3131.9328221654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.059980 0.002423 -0.007620 Rot= 0.999999 -0.000369 -0.000723 0.001517 Ang= -0.20 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39792492. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1082. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1368 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1082. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 1101 589. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55961354 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000267724 0.000759076 -0.000253187 2 9 -0.000775949 0.000607413 0.000495207 3 9 -0.001115196 0.000453750 0.000664104 4 8 -0.002052464 -0.000280082 0.001066011 5 7 0.000545491 -0.000954459 0.001076202 6 7 0.000135387 -0.001178002 0.000407591 7 7 -0.001127048 -0.000233925 -0.000142234 8 7 -0.000065885 0.000727044 -0.000061830 9 7 -0.000602546 0.000604608 -0.000777218 10 6 -0.001960294 0.000089983 -0.000328812 11 6 0.001643742 0.001708393 -0.000177270 12 6 0.001287375 0.000288320 -0.000465340 13 6 0.000167756 -0.000065804 0.000125834 14 6 0.000736866 -0.000003860 0.000180422 15 6 0.000037467 -0.000142526 0.000243491 16 6 0.000390538 -0.000469698 -0.000511433 17 6 -0.000039942 -0.000110033 -0.000066183 18 6 0.000484846 -0.000145144 -0.000196714 19 6 0.000877656 -0.001025156 0.001363565 20 6 0.000357315 -0.000091294 0.000103486 21 6 0.000529367 -0.000360471 -0.000770893 22 6 0.000393494 -0.000022957 -0.000927202 23 6 0.000126970 0.000080489 -0.000023267 24 6 -0.000933045 0.000337691 0.000679859 25 6 -0.000589576 0.000333224 0.000217990 26 6 0.000035462 -0.000369557 -0.000750402 27 6 -0.000270437 -0.000094941 0.000297952 28 6 0.001000556 -0.000208755 -0.000733568 29 6 0.000122845 -0.000271801 0.000034941 30 6 0.000031506 -0.000241101 0.000269325 31 6 0.000602424 0.000006024 -0.000489499 32 1 -0.000216659 -0.000072488 -0.000023926 33 1 0.000116216 0.000157108 -0.000317469 34 1 0.000630282 0.000071295 -0.000792169 35 1 -0.000176434 0.000304457 -0.000087648 36 1 0.000099177 -0.000005453 -0.000124507 37 1 -0.000173340 0.000131887 -0.000034135 38 1 0.000347181 -0.000162511 0.000071751 39 1 0.000040625 -0.000028559 0.000304409 40 1 -0.000239550 0.000170103 -0.000104587 41 1 0.000061202 0.000170524 0.000195202 42 1 0.000160472 -0.000055583 0.000087685 43 1 -0.000081142 0.000075877 0.000092299 44 1 -0.000393283 0.000141933 -0.000422861 45 1 0.000051771 -0.000429978 0.000424092 46 1 0.000116212 0.000144994 -0.000028140 47 1 -0.000160962 -0.000322048 0.000021333 48 1 0.000111275 -0.000018003 0.000187743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002052464 RMS 0.000549977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002144399 RMS 0.000443028 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.73D-04 DEPred=-5.55D-04 R= 8.53D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 2.5227D-01 6.7414D-01 Trust test= 8.53D-01 RLast= 2.25D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 0 Eigenvalues --- 0.00237 0.00381 0.00493 0.00638 0.00817 Eigenvalues --- 0.01185 0.01220 0.01386 0.01524 0.01692 Eigenvalues --- 0.01732 0.01742 0.01769 0.01847 0.01849 Eigenvalues --- 0.02053 0.02121 0.02125 0.02185 0.02193 Eigenvalues --- 0.02225 0.02226 0.02228 0.02244 0.02256 Eigenvalues --- 0.02262 0.02270 0.02281 0.02293 0.02298 Eigenvalues --- 0.02300 0.02317 0.02320 0.02391 0.02460 Eigenvalues --- 0.02496 0.02554 0.02594 0.04336 0.04551 Eigenvalues --- 0.05040 0.05313 0.05424 0.05649 0.05690 Eigenvalues --- 0.05917 0.07012 0.07596 0.09625 0.12656 Eigenvalues --- 0.15582 0.15997 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16169 0.16532 Eigenvalues --- 0.17492 0.18884 0.20265 0.21991 0.22324 Eigenvalues --- 0.22473 0.22839 0.23309 0.23487 0.23716 Eigenvalues --- 0.23794 0.24398 0.24650 0.24946 0.24978 Eigenvalues --- 0.24997 0.24999 0.25000 0.25000 0.25192 Eigenvalues --- 0.26049 0.27679 0.27842 0.29511 0.30013 Eigenvalues --- 0.31071 0.31775 0.33642 0.34778 0.34957 Eigenvalues --- 0.34982 0.35053 0.35142 0.35213 0.35841 Eigenvalues --- 0.35942 0.35950 0.35997 0.36004 0.36041 Eigenvalues --- 0.36198 0.36225 0.36296 0.36374 0.36490 Eigenvalues --- 0.38954 0.39740 0.41400 0.42163 0.42938 Eigenvalues --- 0.43572 0.43787 0.44962 0.46075 0.46747 Eigenvalues --- 0.47268 0.47335 0.47500 0.47834 0.47965 Eigenvalues --- 0.48488 0.48834 0.49049 0.49950 0.52555 Eigenvalues --- 0.53266 0.53681 0.54489 0.56811 0.60296 Eigenvalues --- 0.63838 0.65182 1.28906 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.72363625D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.57470 0.20156 0.26059 -0.03684 Iteration 1 RMS(Cart)= 0.02603928 RMS(Int)= 0.00007922 Iteration 2 RMS(Cart)= 0.00019024 RMS(Int)= 0.00000301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000301 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27200 -0.00012 0.00112 -0.00101 0.00010 3.27210 R2 3.23368 0.00048 0.00019 0.00093 0.00112 3.23480 R3 2.55974 0.00107 0.00049 0.00100 0.00148 2.56122 R4 2.54326 -0.00137 -0.00111 -0.00092 -0.00203 2.54123 R5 2.65845 -0.00096 -0.00118 -0.00066 -0.00183 2.65661 R6 1.83987 -0.00084 -0.00106 -0.00031 -0.00136 1.83851 R7 2.54971 -0.00095 0.00057 -0.00173 -0.00117 2.54854 R8 2.53422 0.00135 0.00044 0.00162 0.00205 2.53627 R9 2.72941 -0.00104 -0.00095 -0.00125 -0.00220 2.72721 R10 2.49240 -0.00003 -0.00011 -0.00003 -0.00014 2.49226 R11 2.56321 -0.00027 0.00010 -0.00042 -0.00032 2.56289 R12 2.49537 -0.00214 -0.00028 -0.00250 -0.00278 2.49259 R13 2.46019 -0.00047 -0.00059 0.00005 -0.00054 2.45964 R14 2.60154 -0.00053 -0.00015 -0.00046 -0.00060 2.60094 R15 2.19193 -0.00114 -0.00012 -0.00050 -0.00062 2.19130 R16 2.03650 -0.00023 0.00014 -0.00062 -0.00048 2.03602 R17 2.03551 0.00006 0.00007 0.00010 0.00017 2.03568 R18 2.92608 -0.00035 -0.00086 0.00026 -0.00061 2.92547 R19 2.05157 0.00042 0.00011 0.00078 0.00089 2.05246 R20 2.05346 0.00055 0.00035 0.00043 0.00078 2.05424 R21 2.95073 -0.00163 -0.00118 -0.00113 -0.00231 2.94842 R22 2.86680 -0.00015 0.00111 -0.00171 -0.00060 2.86621 R23 2.88965 0.00002 -0.00012 0.00015 0.00003 2.88968 R24 2.83618 -0.00134 -0.00113 -0.00084 -0.00197 2.83421 R25 2.05807 0.00034 0.00011 0.00055 0.00066 2.05873 R26 2.05695 0.00000 -0.00001 -0.00012 -0.00013 2.05682 R27 2.05599 0.00031 -0.00005 0.00062 0.00057 2.05657 R28 2.05723 -0.00018 0.00004 -0.00028 -0.00025 2.05699 R29 2.58333 0.00032 0.00012 0.00016 0.00028 2.58361 R30 2.03405 -0.00016 0.00005 -0.00034 -0.00028 2.03377 R31 2.76968 0.00018 -0.00017 0.00053 0.00036 2.77004 R32 2.69513 0.00073 0.00005 0.00112 0.00118 2.69631 R33 2.64458 -0.00068 -0.00007 -0.00095 -0.00102 2.64356 R34 2.64405 -0.00100 0.00001 -0.00141 -0.00140 2.64265 R35 2.60994 0.00027 -0.00018 0.00050 0.00032 2.61026 R36 2.04159 0.00018 0.00012 0.00028 0.00039 2.04198 R37 2.64474 -0.00090 0.00013 -0.00141 -0.00127 2.64346 R38 2.04104 0.00001 0.00009 -0.00005 0.00004 2.04108 R39 2.64238 -0.00064 0.00000 -0.00095 -0.00094 2.64144 R40 2.61166 0.00042 -0.00018 0.00071 0.00053 2.61219 R41 2.04142 -0.00006 0.00011 -0.00020 -0.00009 2.04133 R42 2.04032 0.00006 0.00005 0.00005 0.00010 2.04042 R43 2.62984 -0.00053 0.00017 -0.00092 -0.00075 2.62908 R44 2.62645 0.00018 0.00007 0.00001 0.00009 2.62653 R45 2.61228 -0.00013 0.00021 -0.00032 -0.00011 2.61216 R46 2.03745 -0.00000 -0.00010 0.00013 0.00003 2.03747 R47 2.61238 -0.00034 0.00012 -0.00043 -0.00031 2.61207 R48 2.62256 0.00018 -0.00019 0.00036 0.00017 2.62274 R49 2.04036 -0.00008 0.00004 -0.00018 -0.00014 2.04022 R50 2.60936 -0.00033 -0.00002 -0.00044 -0.00046 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-0.00043 -0.00087 -3.14092 D117 -0.00387 -0.00004 -0.00027 -0.00091 -0.00119 -0.00506 D118 3.13627 -0.00009 -0.00054 -0.00206 -0.00261 3.13366 D119 3.13952 0.00004 0.00014 0.00113 0.00127 3.14079 D120 -0.00352 -0.00000 -0.00013 -0.00002 -0.00015 -0.00367 D121 3.12296 -0.00008 -0.00119 -0.00142 -0.00261 3.12035 D122 0.00340 -0.00004 -0.00003 -0.00121 -0.00123 0.00217 D123 -0.01721 -0.00004 -0.00093 -0.00029 -0.00122 -0.01843 D124 -3.13677 0.00001 0.00024 -0.00008 0.00016 -3.13661 Item Value Threshold Converged? Maximum Force 0.002144 0.000002 NO RMS Force 0.000443 0.000001 NO Maximum Displacement 0.128143 0.000006 NO RMS Displacement 0.026080 0.000004 NO Predicted change in Energy=-8.613094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.910288 8.067726 6.693912 2 9 0 -1.689464 11.044514 3.040425 3 9 0 2.311350 9.165676 -0.079490 4 8 0 1.180247 8.321548 4.492376 5 7 0 1.077943 11.288439 4.987692 6 7 0 2.358565 11.076649 5.353693 7 7 0 2.166087 13.019037 4.213990 8 7 0 -0.474464 7.330195 6.511228 9 7 0 3.581243 4.028438 12.033450 10 6 0 2.966746 12.141548 4.868440 11 6 0 0.983842 12.441660 4.307578 12 6 0 0.042864 10.315707 5.242961 13 6 0 0.063043 9.136685 4.239917 14 6 0 -1.256795 8.318955 4.393806 15 6 0 -1.260991 7.093867 3.478678 16 6 0 -1.426178 7.887843 5.820287 17 6 0 -2.176938 7.341563 8.059594 18 6 0 -0.876058 7.018501 7.790261 19 6 0 2.821555 4.535376 11.318935 20 6 0 0.071927 6.383551 8.710508 21 6 0 -0.192384 6.305912 10.082025 22 6 0 0.702822 5.698328 10.940748 23 6 0 1.891130 5.160038 10.435795 24 6 0 2.169699 5.236558 9.068187 25 6 0 1.264307 5.843667 8.218203 26 6 0 0.192326 9.633718 2.812781 27 6 0 1.216782 9.171791 1.992602 28 6 0 1.311176 9.628246 0.691263 29 6 0 0.419710 10.537358 0.153297 30 6 0 -0.604154 11.008405 0.963273 31 6 0 -0.695873 10.550210 2.262357 32 1 0 4.025544 12.293191 4.997946 33 1 0 0.048400 12.811502 3.922093 34 1 0 0.995735 7.859776 5.328586 35 1 0 -2.084999 8.974562 4.127116 36 1 0 -2.737527 7.180523 8.964063 37 1 0 -1.097655 6.735886 10.486051 38 1 0 0.492365 5.644688 11.998781 39 1 0 3.087471 4.819566 8.679991 40 1 0 1.471811 5.898300 7.159995 41 1 0 1.930579 8.460212 2.375523 42 1 0 0.528014 10.868495 -0.868583 43 1 0 -1.326517 11.724919 0.601709 44 1 0 -0.911169 10.833858 5.211542 45 1 0 0.193631 9.921906 6.244900 46 1 0 -0.410063 6.455369 3.708694 47 1 0 -2.176090 6.521463 3.617669 48 1 0 -1.198667 7.397089 2.435112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.868228 0.000000 3 F 8.622642 5.410213 0.000000 4 O 4.652275 4.214017 4.784757 0.000000 5 N 5.402792 3.392622 5.630608 3.009692 0.000000 6 N 6.213744 4.662486 5.759646 3.117833 1.348631 7 N 7.512328 4.487902 5.770915 4.807887 2.185781 8 N 2.551580 5.226745 7.386969 2.792242 4.516506 9 N 9.325582 12.565037 13.218439 9.003520 10.421940 10 C 7.380237 5.121075 5.810970 4.233840 2.075956 11 C 6.323776 3.271737 5.633889 4.128928 1.342136 12 C 3.984945 2.895390 5.898904 2.415303 1.443176 13 C 4.000683 2.854798 4.869599 1.405819 2.493839 14 C 2.843877 3.073680 5.784373 2.439036 3.823812 15 C 3.742500 3.997907 5.451107 2.914520 5.034100 16 C 1.731519 4.214442 7.099953 2.957178 4.304403 17 C 1.711783 6.256319 9.471895 4.995608 5.967299 18 C 2.537901 6.279438 8.758020 4.099070 5.468536 19 C 8.168375 11.456521 12.313572 7.976898 9.419590 20 C 3.974508 7.548305 9.487850 4.772509 6.239339 21 C 4.687249 8.618569 10.849116 6.098450 7.238200 22 C 6.058401 9.834624 11.664283 6.977874 8.174896 23 C 6.746107 10.106395 11.260237 6.769398 8.240170 24 C 6.281636 9.217342 9.956807 5.606624 7.380219 25 C 4.969622 7.910939 8.999097 4.475350 6.333757 26 C 5.209772 2.362901 3.615875 2.349216 2.872744 27 C 6.352478 3.612657 2.343433 2.640666 3.670156 28 C 7.502518 4.065491 1.344759 4.021574 4.611935 29 C 7.743875 3.611278 2.348192 4.931109 4.936473 30 C 6.841496 2.343877 3.603217 4.780989 4.370791 31 C 5.541213 1.355341 4.055190 3.668752 3.334494 32 H 8.296784 6.168663 6.204850 4.911748 3.114159 33 H 6.240210 2.630543 5.867337 4.665403 2.124895 34 H 4.142991 4.752739 5.716948 0.972895 3.446548 35 H 2.844626 2.371085 6.087687 3.349877 4.012334 36 H 2.443473 7.149709 10.545986 6.053666 6.873449 37 H 4.409053 8.622752 11.364675 6.605097 7.462635 38 H 6.752096 10.685066 12.711832 7.999055 9.019434 39 H 7.104095 9.663011 9.809156 5.782518 7.714765 40 H 4.911866 7.310816 7.986908 3.615706 5.824743 41 H 6.498963 4.497268 2.582587 2.250175 3.943258 42 H 8.766844 4.497615 2.588928 5.970949 5.897011 43 H 7.279995 2.557737 4.499759 5.744918 5.020836 44 H 3.720938 2.316002 6.415799 3.347077 2.052637 45 H 3.643337 3.882647 6.712266 2.570194 2.056694 46 H 4.214539 4.810789 5.394644 2.574076 5.216182 47 H 3.520404 4.585630 6.387327 3.907738 5.932095 48 H 4.638617 3.729744 4.665977 3.278138 5.180851 6 7 8 9 10 6 N 0.000000 7 N 2.260274 0.000000 8 N 4.837547 6.679276 0.000000 9 N 9.787307 11.999062 7.605609 0.000000 10 C 1.318850 1.356225 6.139202 10.841472 0.000000 11 C 2.201698 1.319024 5.754113 11.714004 2.082436 12 C 2.440033 3.588153 3.284724 9.907604 3.467426 13 C 3.205210 4.415441 2.951470 9.960475 4.225604 14 C 4.647266 5.817149 2.464379 10.008961 5.716274 15 C 5.699071 6.884270 3.141788 10.297000 6.729359 16 C 4.970963 6.466351 1.301587 8.864122 6.188521 17 C 6.468659 8.116910 2.301300 7.741122 7.725335 18 C 5.733081 7.619106 1.376356 6.841978 7.039161 19 C 8.864915 11.085232 6.464426 1.159588 9.974157 20 C 6.206616 8.284555 2.455914 5.376225 7.503065 21 C 7.185012 9.222920 3.725496 4.820291 8.438970 22 C 7.929880 10.049039 4.865146 3.502547 9.138564 23 C 7.813613 10.027478 5.070291 2.586406 8.994102 24 C 6.923857 9.172252 4.232370 3.499256 8.121087 25 C 6.065222 8.266369 2.854270 4.818646 7.333657 26 C 3.637427 4.161671 4.407872 11.310378 4.267594 27 C 4.028534 4.542802 5.164279 11.526638 4.489129 28 C 4.993310 4.963662 6.507038 12.851313 5.148438 29 C 5.576209 5.069298 7.176958 13.910405 5.594050 30 C 5.296994 4.720597 6.657766 13.739953 5.411624 31 C 4.377566 4.253797 5.335768 12.502059 4.768522 32 H 2.094123 2.144533 6.868146 10.862866 1.077414 33 H 3.224291 2.147759 6.084549 12.466647 3.140247 34 H 3.493738 5.406479 1.959741 8.143660 4.736052 35 H 5.066411 5.868309 3.313873 10.912404 6.008285 36 H 7.361027 8.983143 3.340696 7.699586 8.597943 37 H 7.558358 9.458792 4.067037 5.622882 8.791933 38 H 8.783285 10.852895 5.821420 3.486350 9.958589 39 H 7.123669 9.382187 4.867666 3.480715 8.255539 40 H 5.555570 7.737302 2.501841 5.629978 6.816465 41 H 3.987280 4.921210 4.915814 10.753644 4.565141 42 H 6.489296 5.756793 8.245371 14.918815 6.362509 43 H 6.048259 5.188603 7.413637 14.628965 6.067181 44 H 3.281816 3.903795 3.762386 10.631742 4.106823 45 H 2.610483 4.196116 2.689656 8.928392 3.809412 46 H 5.632721 7.069201 2.936607 9.545788 6.714200 47 H 6.657822 7.837637 3.452863 10.497020 7.720009 48 H 5.891619 6.789129 4.140490 11.239370 6.766214 11 12 13 14 15 11 C 0.000000 12 C 2.506005 0.000000 13 C 3.431517 1.548094 0.000000 14 C 4.693036 2.529268 1.560236 0.000000 15 C 5.858775 3.897817 2.550619 1.529155 0.000000 16 C 5.369706 2.895844 2.504986 1.499799 2.478067 17 C 7.076662 4.659021 4.778065 3.903838 4.678151 18 C 6.708127 4.266699 4.239523 3.656781 4.329388 19 C 10.725933 8.834637 8.882225 8.882894 9.202319 20 C 7.544407 5.242764 5.250334 4.913777 5.445481 21 C 8.507359 6.288906 6.496826 6.127083 6.735502 22 C 9.463110 7.363458 7.558621 7.319169 7.841337 23 C 9.560348 7.547354 7.585811 7.509582 7.878899 24 C 8.716832 6.704740 6.554478 6.564440 6.816292 25 C 7.674971 5.508460 5.302242 5.206632 5.513912 26 C 3.278027 2.528482 1.516731 2.515590 3.001065 27 C 4.013156 3.640256 2.526415 3.551295 3.558869 28 C 4.593494 4.774848 3.793734 4.692286 4.561667 29 C 4.604634 5.108406 4.334692 5.070887 5.073514 30 C 3.969928 4.383399 3.832086 4.407680 4.699181 31 C 3.252991 3.079727 2.546517 3.136273 3.707438 32 H 3.122595 4.453338 5.122456 6.637970 7.568923 33 H 1.077234 2.823777 3.688564 4.702023 5.882386 34 H 4.694280 2.635696 1.919795 2.481643 3.016884 35 H 4.633695 2.751651 2.157104 1.089434 2.153247 36 H 7.950535 5.604155 5.829864 4.937189 5.681295 37 H 8.663834 6.450263 6.791557 6.296577 7.018411 38 H 10.275942 8.225666 8.519291 8.249055 8.818533 39 H 9.035462 7.161730 6.891948 7.034896 7.150890 40 H 7.154716 5.022986 4.582425 4.577845 4.738109 41 H 4.525602 3.902374 2.724201 3.775285 3.642797 42 H 5.429113 6.155641 5.414069 6.113791 6.028850 43 H 4.425488 5.040070 4.676151 5.097593 5.452328 44 H 2.644475 1.086116 2.184843 2.666999 4.136752 45 H 3.275182 1.087056 2.157216 2.846003 4.214938 46 H 6.175542 4.178675 2.774073 2.158538 1.088423 47 H 6.746101 4.686322 3.498614 2.162977 1.088288 48 H 5.806649 4.236006 2.806320 2.165571 1.088512 16 17 18 19 20 16 C 0.000000 17 C 2.424161 0.000000 18 C 2.222427 1.367185 0.000000 19 C 7.714751 6.594158 5.682411 0.000000 20 C 3.586166 2.529599 1.465842 4.216645 0.000000 21 C 4.710325 3.016829 2.495471 3.707906 1.398909 22 C 5.962024 4.392526 3.763149 2.446326 2.416925 23 C 6.304631 5.191779 4.255593 1.426824 2.789821 24 C 5.523449 4.933716 3.753006 2.445902 2.417473 25 C 4.143352 3.756463 2.478817 3.708258 1.398431 26 C 3.835718 6.196485 5.723296 10.259658 6.735077 27 C 4.825447 7.188564 6.529127 10.538127 7.363100 28 C 6.068690 8.466886 7.873407 11.881329 8.739112 29 C 6.522424 8.914326 8.507913 12.902097 9.518452 30 C 5.831314 8.141078 7.912081 12.683663 9.047984 31 C 4.503378 6.789471 6.562252 11.426816 7.715518 32 H 7.057238 8.506650 7.723023 10.079097 8.021101 33 H 5.479045 7.210497 7.026820 11.441062 8.015486 34 H 2.471482 4.218152 3.204871 7.090101 3.803953 35 H 2.117034 4.259052 4.325083 9.772559 5.689741 36 H 3.478974 1.076224 2.206609 6.591328 2.931294 37 H 4.817082 2.723855 2.719606 4.571230 2.155137 38 H 6.847360 5.051906 4.633744 2.667937 3.396384 39 H 6.161595 5.870210 4.619145 2.667489 3.397129 40 H 3.761840 4.025625 2.676673 4.579973 2.144583 41 H 4.843740 7.101530 6.266987 9.807282 6.920920 42 H 7.579191 9.973383 9.579638 13.924953 10.586866 43 H 6.478167 8.692357 8.603985 13.555625 9.810121 44 H 3.052017 4.680779 4.605211 9.534377 5.745822 45 H 2.634670 3.945995 3.458632 7.852803 4.314394 46 H 2.746506 4.778861 4.146499 8.487961 5.025496 47 H 2.698313 4.516997 4.398597 9.393109 5.568628 48 H 3.428121 5.709193 5.378199 10.162376 6.482458 21 22 23 24 25 21 C 0.000000 22 C 1.381288 0.000000 23 C 2.403999 1.398860 0.000000 24 C 2.784030 2.423107 1.397787 0.000000 25 C 2.410281 2.783638 2.403741 1.382312 0.000000 26 C 8.004012 9.044985 9.000561 7.897792 6.688215 27 C 8.696999 9.612410 9.372109 8.152178 7.059517 28 C 10.073977 10.993921 10.735788 9.497202 8.424967 29 C 10.810154 11.826473 11.696599 10.518375 9.369461 30 C 10.268137 11.377834 11.408704 10.329478 9.099433 31 C 8.911497 10.040496 10.126778 9.097566 7.840023 32 H 8.915509 9.478903 9.219968 8.355064 7.719511 33 H 8.962446 10.014341 10.216109 9.400105 8.275610 34 H 5.140166 6.021131 5.845845 4.716363 3.533655 35 H 6.794456 8.057992 8.376135 7.515937 6.144701 36 H 2.914195 4.235585 5.260496 5.279271 4.284643 37 H 1.080569 2.127203 3.379151 3.864444 3.393826 38 H 2.140105 1.080094 2.152755 3.401235 3.863710 39 H 3.864243 3.401440 2.151743 1.080224 2.141485 40 H 3.387323 3.863344 3.384041 2.136854 1.079744 41 H 8.278777 9.082867 8.709805 7.432420 6.436392 42 H 11.884947 12.892691 12.737093 11.539205 10.409645 43 H 10.978538 12.138111 12.253986 11.225133 9.965565 44 H 6.688838 7.861452 8.205970 7.462923 6.218900 45 H 5.286582 6.336314 6.566620 5.816209 4.655353 46 H 6.378798 7.356237 7.226843 6.071642 4.849058 47 H 6.765313 7.911585 8.054975 7.088371 5.784519 48 H 7.789644 8.879599 8.863531 7.746706 6.474836 26 27 28 29 30 26 C 0.000000 27 C 1.391251 0.000000 28 C 2.398477 1.382297 0.000000 29 C 2.818000 2.425518 1.382246 0.000000 30 C 2.438201 2.783609 2.376410 1.387892 0.000000 31 C 1.389900 2.372985 2.710462 2.385964 1.380570 32 H 5.151825 5.163756 5.746064 6.289325 6.274023 33 H 3.368917 4.282003 4.708077 4.417400 3.525847 34 H 3.181448 3.591523 4.973103 5.855328 5.615111 35 H 2.710752 3.936599 4.875079 4.950468 4.042193 36 H 7.241580 8.258509 9.530087 9.943142 9.122313 37 H 8.303045 9.133944 10.493145 11.113928 10.448984 38 H 10.019230 10.634324 12.016620 12.816356 12.318857 39 H 8.122935 8.195274 9.492018 10.607291 10.558294 40 H 5.872708 6.122314 7.468788 8.468860 8.295913 41 H 2.142389 1.078183 2.141190 3.396403 3.861685 42 H 3.897410 3.396997 2.141187 1.079639 2.158027 43 H 3.401301 3.862825 3.370680 2.158861 1.079782 44 H 2.900361 4.201455 5.179309 5.238797 4.262923 45 H 3.444197 4.437516 5.672568 6.126787 5.450919 46 H 3.356700 3.601464 4.704753 5.476496 5.320258 47 H 3.992915 4.601810 5.511531 5.904868 5.445131 48 H 2.660828 3.029815 3.783964 4.205606 3.944789 31 32 33 34 35 31 C 0.000000 32 H 5.728281 0.000000 33 H 2.902086 4.152563 0.000000 34 H 4.416076 5.379985 5.234047 0.000000 35 H 2.808855 7.007881 4.394944 3.489585 0.000000 36 H 7.774059 9.359946 8.055481 5.255028 5.200041 37 H 9.074119 9.340777 9.017322 5.678456 6.813411 38 H 10.966950 10.280936 10.807091 7.046382 8.927149 39 H 9.398936 8.384063 9.784916 4.984993 8.046559 40 H 7.094080 7.217385 7.765466 2.725453 5.595770 41 H 3.358444 5.094871 4.986802 3.155160 4.411066 42 H 3.376684 6.977008 5.191905 6.904785 5.947422 43 H 2.129649 6.949417 3.754465 6.532653 4.535223 44 H 2.970606 5.152322 2.548436 3.534847 2.451701 45 H 4.128756 4.675623 3.710295 2.394866 3.251865 46 H 4.352160 7.444256 6.376217 2.563723 3.053984 47 H 4.500968 8.583605 6.678744 3.844320 2.507095 48 H 3.197627 7.604756 5.751709 3.660829 2.477273 36 37 38 39 40 36 H 0.000000 37 H 2.281080 0.000000 38 H 4.690469 2.450965 0.000000 39 H 6.291694 4.944635 4.292990 0.000000 40 H 4.755763 4.285599 4.943429 2.466660 0.000000 41 H 8.175431 8.827466 10.129300 7.371501 5.446561 42 H 10.997537 12.192169 13.887350 11.589463 9.489555 43 H 9.621406 11.074432 13.044953 11.507643 9.208216 44 H 5.546517 6.681960 8.658175 8.011927 5.816768 45 H 4.847753 5.459442 7.175722 6.351209 4.319786 46 H 5.793257 6.817920 8.378372 6.294632 3.970296 47 H 5.416041 6.955837 8.839255 7.498576 5.122850 48 H 6.711347 8.078676 9.868853 8.000820 5.630483 41 42 43 44 45 41 H 0.000000 42 H 4.276826 0.000000 43 H 4.940992 2.516845 0.000000 44 H 4.663982 6.248230 4.713498 0.000000 45 H 4.486158 7.183974 6.116152 1.766371 0.000000 46 H 3.357878 6.427063 6.185580 4.656267 4.337472 47 H 4.708121 6.807005 6.074022 4.768355 4.907233 48 H 3.305445 5.093770 4.701896 4.427482 4.777832 46 47 48 46 H 0.000000 47 H 1.769606 0.000000 48 H 1.769391 1.766498 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386051 0.0704169 0.0657458 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1659098489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.1260722552 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.001669 -0.000173 0.002868 Rot= 1.000000 0.000080 -0.000134 -0.000052 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 3.55D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3472 23. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2731 372. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55969928 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000013468 -0.000071034 -0.000135986 2 9 -0.000527948 -0.000061200 0.000070997 3 9 -0.000424920 0.000193184 0.000251003 4 8 -0.000546848 0.000064170 0.000212482 5 7 -0.000639379 -0.000847227 0.000218562 6 7 -0.000076720 0.000351489 -0.000297019 7 7 -0.000200277 -0.000573896 0.000293407 8 7 -0.000200486 -0.000131380 -0.000069143 9 7 -0.000405865 0.000142920 -0.000152755 10 6 0.000562749 0.000291585 -0.000084138 11 6 0.000084160 0.000439349 -0.000024258 12 6 0.000387932 0.000211740 -0.000041501 13 6 0.000361710 -0.000091123 0.000128432 14 6 0.000350669 0.000027452 0.000086558 15 6 -0.000067630 -0.000020790 0.000056657 16 6 -0.000109884 0.000112640 -0.000012344 17 6 0.000085140 0.000171213 0.000156140 18 6 0.000074250 -0.000120311 -0.000043083 19 6 0.000658248 -0.000215880 0.000169334 20 6 0.000070663 -0.000007136 0.000018626 21 6 0.000165568 -0.000150342 -0.000177890 22 6 -0.000018402 0.000070233 -0.000378603 23 6 -0.000085081 -0.000048877 0.000147287 24 6 -0.000319614 0.000122166 0.000143043 25 6 -0.000072847 0.000098267 0.000100975 26 6 0.000041396 0.000053099 -0.000184035 27 6 -0.000113768 -0.000144922 0.000059695 28 6 0.000383770 -0.000124374 -0.000386023 29 6 0.000063603 -0.000082877 0.000029336 30 6 -0.000000640 -0.000064998 0.000108788 31 6 0.000303215 0.000076967 -0.000209731 32 1 0.000045504 0.000018615 0.000014071 33 1 0.000052162 0.000009808 -0.000038851 34 1 0.000109993 0.000096512 -0.000145588 35 1 -0.000117518 0.000222201 -0.000131408 36 1 0.000012669 0.000039322 -0.000015137 37 1 -0.000058741 0.000017987 0.000017719 38 1 0.000086858 -0.000048775 0.000039026 39 1 0.000035352 -0.000022033 0.000070475 40 1 -0.000036422 0.000017593 -0.000026588 41 1 -0.000008641 0.000096747 0.000085839 42 1 0.000058037 -0.000020258 0.000020851 43 1 -0.000029841 0.000028022 0.000023419 44 1 -0.000020127 -0.000013403 -0.000117229 45 1 0.000024020 -0.000110305 0.000115706 46 1 0.000026132 0.000079287 -0.000006732 47 1 -0.000028715 -0.000075479 0.000014322 48 1 0.000053050 -0.000005950 0.000025294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000847227 RMS 0.000204142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525936 RMS 0.000126307 Search for a local minimum. Step number 5 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.57D-05 DEPred=-8.61D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.37D-02 DXNew= 4.2426D-01 1.9097D-01 Trust test= 9.95D-01 RLast= 6.37D-02 DXMaxT set to 2.52D-01 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00233 0.00380 0.00537 0.00731 0.00796 Eigenvalues --- 0.01152 0.01220 0.01369 0.01545 0.01710 Eigenvalues --- 0.01738 0.01746 0.01843 0.01846 0.01902 Eigenvalues --- 0.02094 0.02124 0.02126 0.02185 0.02193 Eigenvalues --- 0.02226 0.02226 0.02228 0.02242 0.02256 Eigenvalues --- 0.02260 0.02262 0.02281 0.02292 0.02297 Eigenvalues --- 0.02301 0.02316 0.02317 0.02388 0.02483 Eigenvalues --- 0.02519 0.02573 0.02670 0.04327 0.04604 Eigenvalues --- 0.05048 0.05341 0.05427 0.05630 0.05686 Eigenvalues --- 0.05907 0.07065 0.07462 0.09605 0.12690 Eigenvalues --- 0.15600 0.15860 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16058 0.16466 Eigenvalues --- 0.17331 0.18910 0.20685 0.21987 0.22271 Eigenvalues --- 0.22396 0.22826 0.23402 0.23517 0.23621 Eigenvalues --- 0.23761 0.24394 0.24542 0.24879 0.24957 Eigenvalues --- 0.24995 0.24998 0.24999 0.25000 0.25102 Eigenvalues --- 0.26443 0.27796 0.29509 0.29619 0.30190 Eigenvalues --- 0.31082 0.33034 0.33619 0.34676 0.34961 Eigenvalues --- 0.34985 0.35044 0.35086 0.35355 0.35827 Eigenvalues --- 0.35950 0.35954 0.35994 0.36004 0.36039 Eigenvalues --- 0.36198 0.36219 0.36298 0.36465 0.36518 Eigenvalues --- 0.38403 0.39481 0.41252 0.42163 0.42924 Eigenvalues --- 0.43577 0.43846 0.44527 0.46070 0.46132 Eigenvalues --- 0.47191 0.47310 0.47479 0.47829 0.47937 Eigenvalues --- 0.48419 0.48860 0.48937 0.49868 0.52490 Eigenvalues --- 0.52865 0.53658 0.54508 0.56512 0.60202 Eigenvalues --- 0.64059 0.66049 1.28429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.05780072D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.79768 0.32134 -0.14859 -0.15556 0.18513 Iteration 1 RMS(Cart)= 0.02197330 RMS(Int)= 0.00011287 Iteration 2 RMS(Cart)= 0.00019619 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27210 -0.00010 0.00024 -0.00103 -0.00079 3.27131 R2 3.23480 0.00015 0.00044 0.00033 0.00077 3.23557 R3 2.56122 0.00041 0.00054 0.00048 0.00102 2.56224 R4 2.54123 -0.00053 -0.00090 -0.00016 -0.00106 2.54017 R5 2.65661 -0.00043 -0.00082 -0.00013 -0.00096 2.65566 R6 1.83851 -0.00019 -0.00048 0.00001 -0.00047 1.83804 R7 2.54854 0.00022 -0.00057 0.00021 -0.00036 2.54818 R8 2.53627 0.00021 0.00094 -0.00001 0.00094 2.53721 R9 2.72721 -0.00036 -0.00097 -0.00023 -0.00120 2.72601 R10 2.49226 0.00008 -0.00012 0.00024 0.00012 2.49239 R11 2.56289 -0.00024 0.00002 -0.00063 -0.00061 2.56228 R12 2.49259 -0.00010 -0.00130 0.00018 -0.00112 2.49147 R13 2.45964 -0.00011 -0.00007 -0.00011 -0.00018 2.45946 R14 2.60094 -0.00011 -0.00002 -0.00044 -0.00046 2.60048 R15 2.19130 -0.00042 -0.00021 -0.00028 -0.00049 2.19082 R16 2.03602 0.00005 -0.00023 0.00008 -0.00015 2.03587 R17 2.03568 -0.00002 0.00006 -0.00006 0.00001 2.03568 R18 2.92547 -0.00014 0.00027 -0.00077 -0.00050 2.92497 R19 2.05246 0.00002 0.00031 0.00010 0.00040 2.05286 R20 2.05424 0.00015 -0.00002 0.00062 0.00059 2.05483 R21 2.94842 -0.00024 0.00130 -0.00323 -0.00193 2.94649 R22 2.86621 0.00008 -0.00064 0.00025 -0.00040 2.86581 R23 2.88968 -0.00003 0.00003 -0.00005 -0.00002 2.88967 R24 2.83421 -0.00012 0.00051 -0.00167 -0.00116 2.83305 R25 2.05873 0.00025 0.00024 0.00055 0.00080 2.05953 R26 2.05682 -0.00002 -0.00015 0.00006 -0.00009 2.05673 R27 2.05657 0.00006 0.00018 0.00025 0.00043 2.05700 R28 2.05699 -0.00002 -0.00001 -0.00018 -0.00019 2.05680 R29 2.58361 0.00004 -0.00015 0.00040 0.00026 2.58386 R30 2.03377 -0.00003 -0.00010 -0.00011 -0.00021 2.03356 R31 2.77004 0.00001 0.00017 0.00009 0.00026 2.77030 R32 2.69631 0.00021 0.00035 0.00057 0.00092 2.69723 R33 2.64356 -0.00019 -0.00033 -0.00043 -0.00076 2.64279 R34 2.64265 -0.00021 -0.00039 -0.00063 -0.00102 2.64163 R35 2.61026 -0.00003 0.00008 0.00010 0.00018 2.61044 R36 2.04198 0.00006 0.00015 0.00011 0.00026 2.04224 R37 2.64346 -0.00018 -0.00038 -0.00059 -0.00097 2.64250 R38 2.04108 0.00002 0.00002 0.00001 0.00003 2.04111 R39 2.64144 -0.00019 -0.00031 -0.00044 -0.00075 2.64068 R40 2.61219 0.00003 0.00014 0.00024 0.00038 2.61257 R41 2.04133 0.00001 -0.00001 -0.00005 -0.00007 2.04126 R42 2.04042 0.00002 0.00002 0.00005 0.00006 2.04049 R43 2.62908 -0.00011 -0.00027 -0.00032 -0.00059 2.62849 R44 2.62653 0.00011 -0.00018 0.00047 0.00029 2.62682 R45 2.61216 0.00004 0.00002 -0.00012 -0.00010 2.61206 R46 2.03747 -0.00004 0.00005 -0.00010 -0.00004 2.03743 R47 2.61207 -0.00013 0.00005 -0.00051 -0.00046 2.61160 R48 2.62274 0.00008 0.00000 0.00031 0.00031 2.62305 R49 2.04022 -0.00002 -0.00003 -0.00010 -0.00013 2.04009 R50 2.60890 -0.00010 -0.00017 -0.00019 -0.00036 2.60854 R51 2.04049 0.00003 0.00004 0.00007 0.00012 2.04061 A1 1.56206 -0.00003 0.00014 -0.00067 -0.00053 1.56152 A2 1.85339 0.00011 0.00100 0.00077 0.00177 1.85515 A3 1.91669 -0.00037 0.00076 -0.00059 0.00017 1.91686 A4 2.12610 0.00023 -0.00111 0.00110 -0.00002 2.12609 A5 2.23762 0.00015 0.00037 -0.00048 -0.00011 2.23751 A6 1.78364 0.00041 -0.00183 0.00081 -0.00102 1.78262 A7 1.78410 0.00043 -0.00122 0.00075 -0.00047 1.78363 A8 1.95734 0.00014 0.00084 -0.00023 0.00061 1.95795 A9 2.01278 -0.00043 0.00204 -0.00087 0.00117 2.01395 A10 2.12069 0.00023 -0.00106 0.00040 -0.00066 2.12003 A11 2.14969 0.00021 -0.00098 0.00047 -0.00051 2.14918 A12 1.92754 -0.00004 0.00024 -0.00010 0.00014 1.92768 A13 2.13793 0.00006 0.00012 0.00086 0.00098 2.13892 A14 2.21762 -0.00003 -0.00036 -0.00074 -0.00110 2.21652 A15 1.97075 0.00014 0.00060 0.00099 0.00159 1.97234 A16 1.87898 -0.00002 -0.00016 -0.00047 -0.00063 1.87835 A17 1.88360 -0.00001 -0.00059 0.00068 0.00009 1.88369 A18 1.93482 -0.00005 -0.00069 0.00002 -0.00066 1.93416 A19 1.89598 -0.00012 0.00025 -0.00167 -0.00142 1.89456 A20 1.89791 0.00007 0.00060 0.00048 0.00108 1.89899 A21 1.91304 -0.00018 0.00128 -0.00231 -0.00103 1.91201 A22 1.92906 0.00008 0.00210 -0.00360 -0.00150 1.92756 A23 1.86632 0.00006 -0.00172 0.00236 0.00064 1.86696 A24 1.90099 -0.00001 0.00140 -0.00151 -0.00012 1.90087 A25 1.94033 0.00025 -0.00100 0.00335 0.00235 1.94268 A26 1.91416 -0.00020 -0.00208 0.00173 -0.00035 1.91382 A27 1.94248 0.00007 -0.00020 0.00040 0.00019 1.94267 A28 1.91771 -0.00004 0.00404 -0.00646 -0.00241 1.91530 A29 1.87920 -0.00007 -0.00190 0.00176 -0.00014 1.87906 A30 1.91622 -0.00008 -0.00018 -0.00127 -0.00146 1.91477 A31 1.91085 0.00004 -0.00073 0.00248 0.00175 1.91259 A32 1.89648 0.00008 -0.00110 0.00327 0.00218 1.89866 A33 1.91916 -0.00010 -0.00040 -0.00048 -0.00087 1.91829 A34 1.92544 0.00008 0.00073 0.00054 0.00127 1.92671 A35 1.92881 0.00000 -0.00037 0.00005 -0.00032 1.92849 A36 1.89848 0.00002 0.00021 -0.00019 0.00001 1.89849 A37 1.89785 -0.00000 -0.00042 -0.00034 -0.00075 1.89710 A38 1.89347 0.00001 0.00024 0.00041 0.00065 1.89412 A39 1.98602 -0.00001 -0.00063 0.00096 0.00033 1.98635 A40 2.14935 0.00028 -0.00110 0.00295 0.00185 2.15120 A41 2.14774 -0.00027 0.00168 -0.00384 -0.00216 2.14558 A42 1.92912 -0.00001 0.00009 0.00046 0.00056 1.92968 A43 2.10693 -0.00000 0.00033 -0.00077 -0.00043 2.10649 A44 2.24698 0.00002 -0.00046 0.00033 -0.00012 2.24686 A45 1.99017 -0.00009 -0.00044 -0.00051 -0.00095 1.98922 A46 2.08610 -0.00005 0.00027 -0.00027 0.00000 2.08610 A47 2.20686 0.00014 0.00017 0.00079 0.00096 2.20782 A48 2.11455 0.00010 0.00022 0.00055 0.00077 2.11532 A49 2.09168 0.00002 0.00016 0.00006 0.00022 2.09190 A50 2.07696 -0.00011 -0.00038 -0.00061 -0.00098 2.07597 A51 2.10769 0.00005 0.00020 0.00033 0.00052 2.10822 A52 2.09761 -0.00003 -0.00038 -0.00011 -0.00049 2.09713 A53 2.07778 -0.00002 0.00017 -0.00022 -0.00004 2.07773 A54 2.08909 0.00014 0.00039 0.00051 0.00090 2.08999 A55 2.09965 0.00004 0.00042 0.00032 0.00074 2.10040 A56 2.09441 -0.00017 -0.00081 -0.00083 -0.00164 2.09277 A57 2.09322 0.00016 0.00027 0.00061 0.00088 2.09410 A58 2.09393 0.00009 0.00050 0.00039 0.00090 2.09483 A59 2.09602 -0.00024 -0.00077 -0.00101 -0.00178 2.09425 A60 2.08879 0.00016 0.00057 0.00069 0.00125 2.09004 A61 2.09416 -0.00016 -0.00076 -0.00080 -0.00156 2.09260 A62 2.10024 0.00000 0.00019 0.00012 0.00031 2.10055 A63 2.10780 0.00001 -0.00001 0.00010 0.00009 2.10789 A64 2.08214 -0.00005 -0.00041 -0.00030 -0.00070 2.08144 A65 2.09322 0.00004 0.00042 0.00020 0.00062 2.09384 A66 2.10443 -0.00024 -0.00043 -0.00104 -0.00147 2.10296 A67 2.13440 0.00018 -0.00001 0.00075 0.00073 2.13513 A68 2.04433 0.00006 0.00044 0.00029 0.00073 2.04506 A69 2.08937 0.00001 -0.00011 -0.00011 -0.00022 2.08915 A70 2.09122 -0.00009 -0.00034 -0.00015 -0.00048 2.09074 A71 2.10259 0.00008 0.00043 0.00026 0.00070 2.10329 A72 2.06779 0.00009 0.00033 0.00002 0.00035 2.06814 A73 2.07470 -0.00005 -0.00004 -0.00021 -0.00025 2.07445 A74 2.14069 -0.00005 -0.00029 0.00019 -0.00010 2.14059 A75 2.06220 0.00005 0.00028 -0.00009 0.00019 2.06239 A76 2.10065 -0.00008 -0.00054 0.00004 -0.00051 2.10014 A77 2.12033 0.00004 0.00026 0.00006 0.00032 2.12065 A78 2.07776 0.00003 -0.00006 0.00022 0.00016 2.07791 A79 2.12154 0.00002 0.00031 -0.00006 0.00024 2.12178 A80 2.08389 -0.00005 -0.00025 -0.00015 -0.00040 2.08349 A81 2.07330 0.00016 0.00022 0.00067 0.00088 2.07418 A82 2.05766 -0.00005 0.00005 -0.00007 -0.00003 2.05763 A83 2.15200 -0.00010 -0.00026 -0.00049 -0.00075 2.15125 A84 3.14545 -0.00034 -0.00231 -0.00950 -0.01181 3.13365 A85 3.13965 0.00013 0.00290 0.00039 0.00329 3.14293 D1 -0.00100 0.00009 0.00226 -0.00157 0.00070 -0.00030 D2 3.12813 0.00008 -0.00267 0.00536 0.00270 3.13083 D3 0.00747 -0.00009 -0.00168 0.00031 -0.00137 0.00611 D4 -3.11698 -0.00004 0.00001 -0.00121 -0.00121 -3.11819 D5 1.24276 -0.00013 -0.00872 0.00862 -0.00010 1.24266 D6 -0.85269 -0.00005 -0.01259 0.01423 0.00164 -0.85105 D7 -2.93531 0.00010 -0.01022 0.01274 0.00252 -2.93279 D8 0.00672 -0.00001 -0.00022 0.00050 0.00028 0.00700 D9 3.07449 0.00003 0.00006 0.00084 0.00091 3.07540 D10 -0.00852 0.00001 -0.00020 0.00007 -0.00013 -0.00865 D11 -3.13652 -0.00001 -0.00062 -0.00136 -0.00198 -3.13850 D12 -3.07027 -0.00003 -0.00043 -0.00039 -0.00082 -3.07109 D13 0.08492 -0.00004 -0.00085 -0.00182 -0.00267 0.08225 D14 -1.36306 0.00008 -0.00428 0.01190 0.00762 -1.35544 D15 2.77862 0.00007 -0.00370 0.01157 0.00787 2.78649 D16 0.73281 0.00001 -0.00400 0.01089 0.00689 0.73970 D17 1.69011 0.00010 -0.00394 0.01233 0.00839 1.69850 D18 -0.45139 0.00008 -0.00335 0.01199 0.00864 -0.44275 D19 -2.49721 0.00002 -0.00366 0.01132 0.00766 -2.48955 D20 -0.00300 0.00000 0.00057 -0.00092 -0.00036 -0.00336 D21 3.13068 -0.00001 0.00021 -0.00037 -0.00016 3.13052 D22 -0.00185 -0.00000 -0.00068 0.00096 0.00028 -0.00157 D23 -3.13539 0.00002 -0.00031 0.00040 0.00009 -3.13531 D24 0.00612 -0.00000 0.00049 -0.00058 -0.00008 0.00603 D25 3.13334 0.00001 0.00095 0.00095 0.00189 3.13523 D26 -0.00580 -0.00006 -0.00218 0.00236 0.00018 -0.00562 D27 -3.13494 -0.00005 0.00276 -0.00461 -0.00185 -3.13679 D28 0.01187 -0.00001 0.00085 -0.00214 -0.00129 0.01058 D29 -3.14066 0.00002 0.00068 -0.00038 0.00030 -3.14036 D30 1.24456 0.00001 -0.00338 -0.00163 -0.00501 1.23954 D31 -2.92613 -0.00001 0.00086 -0.00841 -0.00756 -2.93369 D32 -0.81502 -0.00010 -0.00145 -0.00513 -0.00658 -0.82160 D33 -2.92859 0.00005 -0.00366 -0.00154 -0.00520 -2.93379 D34 -0.81609 0.00003 0.00057 -0.00832 -0.00774 -0.82384 D35 1.29502 -0.00006 -0.00173 -0.00504 -0.00677 1.28825 D36 -0.84419 0.00003 -0.00318 -0.00198 -0.00516 -0.84935 D37 1.26831 0.00001 0.00105 -0.00876 -0.00771 1.26060 D38 -2.90377 -0.00009 -0.00125 -0.00548 -0.00673 -2.91050 D39 -0.98524 -0.00001 -0.00409 -0.00322 -0.00731 -0.99255 D40 1.14105 -0.00010 -0.00170 -0.00897 -0.01066 1.13039 D41 -3.07950 -0.00006 -0.00187 -0.00761 -0.00947 -3.08898 D42 -3.08791 0.00017 -0.00785 0.00282 -0.00504 -3.09294 D43 -0.96162 0.00008 -0.00546 -0.00293 -0.00839 -0.97001 D44 1.10102 0.00012 -0.00563 -0.00157 -0.00720 1.09381 D45 1.06822 -0.00001 -0.00621 -0.00143 -0.00764 1.06057 D46 -3.08868 -0.00010 -0.00381 -0.00719 -0.01100 -3.09968 D47 -1.02605 -0.00006 -0.00399 -0.00582 -0.00981 -1.03585 D48 0.09437 -0.00013 -0.00455 -0.01569 -0.02025 0.07412 D49 -3.05565 -0.00020 -0.00420 -0.01684 -0.02103 -3.07668 D50 2.18199 -0.00017 -0.00463 -0.01513 -0.01976 2.16223 D51 -0.96803 -0.00024 -0.00428 -0.01627 -0.02055 -0.98857 D52 -1.99784 -0.00016 -0.00490 -0.01372 -0.01862 -2.01647 D53 1.13532 -0.00022 -0.00455 -0.01486 -0.01941 1.11591 D54 1.02177 -0.00005 0.00195 -0.00676 -0.00481 1.01695 D55 3.11573 -0.00004 0.00241 -0.00696 -0.00455 3.11118 D56 -1.07355 0.00002 0.00295 -0.00607 -0.00312 -1.07667 D57 -1.10539 0.00001 -0.00290 0.00200 -0.00091 -1.10629 D58 0.98857 0.00002 -0.00244 0.00180 -0.00064 0.98793 D59 3.08248 0.00008 -0.00190 0.00269 0.00079 3.08327 D60 3.09719 -0.00006 -0.00100 -0.00275 -0.00375 3.09344 D61 -1.09203 -0.00006 -0.00054 -0.00295 -0.00349 -1.09552 D62 1.00187 0.00000 -0.00000 -0.00205 -0.00206 0.99982 D63 2.31689 -0.00006 -0.00495 -0.00194 -0.00690 2.30999 D64 -0.83831 -0.00007 -0.01035 0.00566 -0.00469 -0.84300 D65 -1.82442 -0.00005 -0.00265 -0.00655 -0.00920 -1.83362 D66 1.30356 -0.00006 -0.00805 0.00106 -0.00700 1.29657 D67 0.26498 -0.00000 -0.00432 -0.00230 -0.00662 0.25836 D68 -2.89022 -0.00001 -0.00972 0.00530 -0.00442 -2.89464 D69 -0.01240 0.00008 0.00086 0.00093 0.00179 -0.01062 D70 3.14102 0.00005 0.00104 -0.00097 0.00007 3.14109 D71 3.11029 0.00002 -0.00098 0.00259 0.00161 3.11191 D72 -0.01947 -0.00001 -0.00079 0.00069 -0.00010 -0.01957 D73 2.90465 0.00007 -0.00204 0.01077 0.00873 2.91338 D74 -0.23644 0.00008 -0.00228 0.01140 0.00912 -0.22732 D75 -0.24935 0.00010 -0.00224 0.01277 0.01052 -0.23883 D76 2.89274 0.00011 -0.00248 0.01339 0.01091 2.90365 D77 3.13448 0.00001 -0.00054 0.00144 0.00091 3.13539 D78 -0.02288 0.00001 -0.00106 0.00164 0.00058 -0.02230 D79 -0.00761 0.00001 -0.00030 0.00082 0.00052 -0.00709 D80 3.11822 0.00001 -0.00083 0.00102 0.00019 3.11841 D81 -3.13772 -0.00001 0.00061 -0.00130 -0.00069 -3.13842 D82 -0.00369 -0.00000 0.00045 -0.00073 -0.00029 -0.00398 D83 0.00436 -0.00001 0.00037 -0.00068 -0.00031 0.00405 D84 3.13840 -0.00000 0.00022 -0.00012 0.00009 3.13849 D85 0.00582 -0.00000 -0.00002 -0.00037 -0.00038 0.00543 D86 3.13896 -0.00001 -0.00016 -0.00032 -0.00048 3.13849 D87 -3.12018 0.00000 0.00051 -0.00057 -0.00006 -3.12024 D88 0.01296 -0.00000 0.00037 -0.00052 -0.00015 0.01281 D89 3.13783 -0.00000 0.00025 -0.00033 -0.00009 3.13775 D90 -0.00073 -0.00000 0.00027 -0.00023 0.00004 -0.00069 D91 0.00466 -0.00000 0.00037 -0.00038 -0.00000 0.00466 D92 -3.13390 -0.00000 0.00040 -0.00028 0.00012 -3.13378 D93 -3.14103 0.00000 -0.00017 0.00046 0.00029 -3.14074 D94 0.00393 -0.00000 -0.00030 0.00002 -0.00028 0.00365 D95 -0.00247 0.00000 -0.00020 0.00036 0.00016 -0.00230 D96 -3.14069 -0.00000 -0.00033 -0.00008 -0.00041 -3.14110 D97 0.00061 0.00000 -0.00012 0.00010 -0.00003 0.00058 D98 -3.13338 -0.00000 0.00004 -0.00046 -0.00043 -3.13381 D99 3.13882 0.00001 0.00000 0.00055 0.00055 3.13937 D100 0.00484 0.00000 0.00016 -0.00002 0.00014 0.00498 D101 3.13211 0.00001 0.00036 0.00026 0.00062 3.13273 D102 -0.00852 -0.00007 -0.00111 -0.00149 -0.00260 -0.01113 D103 -0.00148 0.00007 0.00002 0.00135 0.00137 -0.00011 D104 3.14107 -0.00001 -0.00144 -0.00041 -0.00186 3.13921 D105 0.03292 -0.00018 -0.00056 -0.00512 -0.00568 0.02724 D106 -3.13228 0.00001 -0.00016 0.00038 0.00022 -3.13206 D107 -3.11682 -0.00024 -0.00022 -0.00623 -0.00646 -3.12328 D108 0.00116 -0.00005 0.00018 -0.00073 -0.00055 0.00061 D109 3.14120 -0.00003 0.00015 -0.00051 -0.00036 3.14084 D110 -0.00156 -0.00003 -0.00023 -0.00086 -0.00108 -0.00264 D111 -0.00135 0.00005 0.00164 0.00126 0.00289 0.00154 D112 3.13907 0.00004 0.00126 0.00091 0.00217 3.14124 D113 -3.13789 -0.00003 -0.00016 -0.00068 -0.00084 -3.13872 D114 -0.00050 0.00000 -0.00058 -0.00017 -0.00075 -0.00125 D115 0.00488 -0.00003 0.00022 -0.00033 -0.00011 0.00477 D116 -3.14092 0.00001 -0.00020 0.00018 -0.00002 -3.14094 D117 -0.00506 0.00004 -0.00002 0.00095 0.00094 -0.00412 D118 3.13366 0.00007 -0.00024 0.00161 0.00137 3.13503 D119 3.14079 0.00001 0.00042 0.00044 0.00085 -3.14154 D120 -0.00367 0.00004 0.00019 0.00109 0.00128 -0.00239 D121 3.12035 0.00019 0.00022 0.00503 0.00525 3.12560 D122 0.00217 -0.00000 -0.00019 -0.00043 -0.00062 0.00155 D123 -0.01843 0.00016 0.00043 0.00439 0.00482 -0.01361 D124 -3.13661 -0.00003 0.00003 -0.00108 -0.00104 -3.13765 Item Value Threshold Converged? Maximum Force 0.000526 0.000002 NO RMS Force 0.000126 0.000001 NO Maximum Displacement 0.100223 0.000006 NO RMS Displacement 0.021977 0.000004 NO Predicted change in Energy=-3.003834D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.911279 8.089258 6.707348 2 9 0 -1.723200 11.006981 3.003496 3 9 0 2.350945 9.168947 -0.045797 4 8 0 1.166192 8.329641 4.509973 5 7 0 1.072256 11.295618 4.993080 6 7 0 2.349269 11.075248 5.365855 7 7 0 2.174560 13.021115 4.228002 8 7 0 -0.481729 7.335800 6.509215 9 7 0 3.587221 4.011681 12.013000 10 6 0 2.965628 12.137768 4.885553 11 6 0 0.988943 12.450885 4.314054 12 6 0 0.030018 10.329732 5.241543 13 6 0 0.052856 9.145330 4.245326 14 6 0 -1.267758 8.330656 4.398431 15 6 0 -1.273139 7.104279 3.485054 16 6 0 -1.434284 7.899577 5.824615 17 6 0 -2.172814 7.359192 8.068697 18 6 0 -0.876111 7.026224 7.790743 19 6 0 2.834691 4.522308 11.293970 20 6 0 0.074618 6.385390 8.704272 21 6 0 -0.184314 6.299318 10.075901 22 6 0 0.714126 5.687132 10.928107 23 6 0 1.900653 5.151777 10.417294 24 6 0 2.173233 5.236588 9.049373 25 6 0 1.264992 5.848417 8.205509 26 6 0 0.189800 9.630766 2.815139 27 6 0 1.231323 9.177145 2.012537 28 6 0 1.334505 9.622273 0.708003 29 6 0 0.434845 10.510645 0.150029 30 6 0 -0.607222 10.972241 0.942320 31 6 0 -0.707357 10.526394 2.244872 32 1 0 4.024468 12.283000 5.021253 33 1 0 0.058718 12.827014 3.922070 34 1 0 0.976797 7.872753 5.347486 35 1 0 -2.094832 8.988389 4.131748 36 1 0 -2.728151 7.203237 8.977159 37 1 0 -1.088369 6.726813 10.485609 38 1 0 0.508166 5.627239 11.986705 39 1 0 3.090055 4.822118 8.656359 40 1 0 1.468713 5.909510 7.146885 41 1 0 1.952847 8.483135 2.412766 42 1 0 0.550866 10.833232 -0.873664 43 1 0 -1.337746 11.671883 0.564300 44 1 0 -0.920835 10.853209 5.197279 45 1 0 0.168532 9.938969 6.246773 46 1 0 -0.420748 6.467577 3.714410 47 1 0 -2.187191 6.530285 3.626133 48 1 0 -1.212114 7.406320 2.441174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862424 0.000000 3 F 8.629120 5.410658 0.000000 4 O 4.638104 4.217371 4.781539 0.000000 5 N 5.393330 3.443302 5.616766 3.006532 0.000000 6 N 6.195894 4.708547 5.737593 3.109753 1.348439 7 N 7.505740 4.555073 5.756359 4.806896 2.185809 8 N 2.551405 5.225791 7.372425 2.774947 4.515937 9 N 9.327758 12.581970 13.173472 8.988969 10.424014 10 C 7.365284 5.177444 5.788778 4.228577 2.075003 11 C 6.321659 3.340380 5.624453 4.129704 1.342632 12 C 3.977379 2.922549 5.889829 2.413804 1.442542 13 C 3.995364 2.856968 4.867804 1.405313 2.494404 14 C 2.844386 3.052210 5.792142 2.436505 3.823647 15 C 3.746580 3.957971 5.464773 2.915871 5.034117 16 C 1.731101 4.206917 7.099366 2.945457 4.302009 17 C 1.712190 6.258177 9.464915 4.975464 5.956958 18 C 2.538837 6.283448 8.741654 4.078400 5.463586 19 C 8.171683 11.469844 12.264403 7.956273 9.417277 20 C 3.975732 7.555799 9.460104 4.750136 6.235268 21 C 4.689069 8.634187 10.821788 6.076647 7.237199 22 C 6.060410 9.850929 11.628791 6.955548 8.173610 23 C 6.748864 10.118306 11.216804 6.747939 8.237421 24 C 6.282919 9.221294 9.910457 5.584556 7.374111 25 C 4.970623 7.912081 8.960428 4.452328 6.326835 26 C 5.209821 2.364111 3.615076 2.349198 2.879912 27 C 6.354991 3.613795 2.343151 2.638123 3.660173 28 C 7.507927 4.066481 1.344198 4.019230 4.607684 29 C 7.749716 3.611895 2.347326 4.929580 4.947487 30 C 6.845132 2.344155 3.602638 4.780846 4.397031 31 C 5.541715 1.355881 4.055002 3.669686 3.363239 32 H 8.278585 6.223766 6.178431 4.905120 3.113081 33 H 6.246999 2.707680 5.863423 4.668886 2.125910 34 H 4.124710 4.754751 5.714534 0.972648 3.442487 35 H 2.847585 2.342174 6.103230 3.348326 4.011938 36 H 2.443483 7.152834 10.539211 6.032449 6.860288 37 H 4.410727 8.643198 11.344753 6.584856 7.463923 38 H 6.754683 10.706010 12.677564 7.977311 9.019950 39 H 7.105551 9.663065 9.755446 5.761639 7.706966 40 H 4.912110 7.303437 7.945875 3.591915 5.814310 41 H 6.500638 4.498009 2.583283 2.245142 3.917081 42 H 8.774258 4.498215 2.587565 5.969099 5.907990 43 H 7.283424 2.557411 4.499261 5.745314 5.056064 44 H 3.725802 2.340966 6.405555 3.346112 2.051788 45 H 3.621988 3.903607 6.704648 2.569385 2.056444 46 H 4.217851 4.775769 5.396188 2.572660 5.212872 47 H 3.528256 4.543542 6.406270 3.906922 5.933038 48 H 4.642608 3.679970 4.689058 3.284629 5.182394 6 7 8 9 10 6 N 0.000000 7 N 2.260892 0.000000 8 N 4.827555 6.677021 0.000000 9 N 9.778089 11.990484 7.609058 0.000000 10 C 1.318915 1.355900 6.130207 10.826826 0.000000 11 C 2.202079 1.318429 5.757230 11.715161 2.081331 12 C 2.439297 3.587459 3.291278 9.920892 3.466053 13 C 3.202137 4.418556 2.947095 9.959058 4.224786 14 C 4.642368 5.820568 2.462314 10.010296 5.714276 15 C 5.694545 6.888218 3.134562 10.291410 6.727893 16 C 4.960909 6.465530 1.301492 8.867207 6.180884 17 C 6.446988 8.106045 2.300500 7.742181 7.705244 18 C 5.716445 7.611730 1.376113 6.843702 7.023316 19 C 8.849813 11.072190 6.465930 1.159330 9.953903 20 C 6.189817 8.275240 2.455825 5.377784 7.485346 21 C 7.170291 9.216548 3.726124 4.817688 8.423143 22 C 7.914804 10.040497 4.865673 3.498401 9.120988 23 C 7.797807 10.015430 5.071368 2.586622 8.974319 24 C 6.905740 9.156664 4.231775 3.504689 8.098863 25 C 6.046408 8.251998 2.853201 4.823208 7.312333 26 C 3.640878 4.174916 4.400457 11.301205 4.275149 27 C 4.012149 4.535867 5.152205 11.499632 4.475190 28 C 4.983620 4.964697 6.494669 12.820157 5.142004 29 C 5.584679 5.094991 7.166519 13.888992 5.610489 30 C 5.321571 4.767798 6.650547 13.733270 5.447274 31 C 4.402811 4.296729 5.330612 12.502048 4.802139 32 H 2.093731 2.143880 6.855263 10.839300 1.077334 33 H 3.224876 2.146638 6.094163 12.474918 3.139025 34 H 3.484248 5.403102 1.940420 8.133343 4.728550 35 H 5.062415 5.873658 3.314439 10.916386 6.007917 36 H 7.335814 8.968766 3.339870 7.699759 8.573794 37 H 7.545735 9.456352 4.068241 5.618364 8.779177 38 H 8.769613 10.846370 5.822539 3.477256 9.942457 39 H 7.104774 9.363335 4.866875 3.488699 8.231233 40 H 5.534644 7.719651 2.499030 5.636392 6.793053 41 H 3.949296 4.892597 4.901472 10.715856 4.527334 42 H 6.498033 5.783616 8.234391 14.893593 6.379771 43 H 6.083173 5.251613 7.407861 14.628969 6.116315 44 H 3.281966 3.901383 3.779703 10.657539 4.105102 45 H 2.612042 4.195142 2.695960 8.948159 3.809381 46 H 5.624135 7.067408 2.927194 9.537391 6.707472 47 H 6.653029 7.843341 3.445232 10.489364 7.718909 48 H 5.890521 6.796193 4.133690 11.232855 6.768687 11 12 13 14 15 11 C 0.000000 12 C 2.505805 0.000000 13 C 3.436230 1.547830 0.000000 14 C 4.698522 2.528116 1.559217 0.000000 15 C 5.864336 3.897052 2.549934 1.529145 0.000000 16 C 5.372916 2.896517 2.501527 1.499187 2.476290 17 C 7.072438 4.655038 4.770960 3.903040 4.678052 18 C 6.707662 4.269972 4.233623 3.655504 4.324659 19 C 10.723262 8.844447 8.876616 8.881558 9.193476 20 C 7.543224 5.248840 5.244039 4.911853 5.438151 21 C 8.509829 6.297714 6.492429 6.126488 6.728504 22 C 9.464120 7.372839 7.553540 7.317974 7.833043 23 C 9.558123 7.556381 7.579973 7.508049 7.870270 24 C 8.710446 6.710668 6.546230 6.560865 6.806423 25 C 7.668912 5.512934 5.293577 5.202901 5.504725 26 C 3.292180 2.530123 1.516522 2.514275 2.995348 27 C 4.009127 3.632915 2.524905 3.557309 3.568951 28 C 4.596092 4.770238 3.792461 4.696734 4.566412 29 C 4.627165 5.110785 4.333759 5.069530 5.063885 30 C 4.012819 4.393428 3.831861 4.399885 4.676545 31 C 3.295848 3.092318 2.546974 3.126201 3.683616 32 H 3.121335 4.451900 5.120619 6.634500 7.565956 33 H 1.077238 2.824579 3.695852 4.712080 5.891903 34 H 4.693337 2.635215 1.920384 2.479598 3.020168 35 H 4.640235 2.746969 2.156408 1.089855 2.154823 36 H 7.943496 5.597973 5.822024 4.936453 5.682435 37 H 8.669966 6.460035 6.789164 6.297478 7.013158 38 H 10.279244 8.236460 8.515469 8.248895 8.810945 39 H 9.025983 7.166493 6.882729 7.030671 7.140596 40 H 7.144557 5.023797 4.571020 4.572113 4.728026 41 H 4.504114 3.887051 2.721534 3.786610 3.668518 42 H 5.451709 6.157966 5.413048 6.112714 6.019178 43 H 4.481181 5.054577 4.676238 5.086183 5.421991 44 H 2.641951 1.086328 2.184294 2.668668 4.136460 45 H 3.273867 1.087369 2.156162 2.840065 4.212003 46 H 6.176307 4.177507 2.770655 2.157863 1.088376 47 H 6.753856 4.686296 3.498525 2.164056 1.088515 48 H 5.813774 4.234536 2.807004 2.165259 1.088411 16 17 18 19 20 16 C 0.000000 17 C 2.423498 0.000000 18 C 2.222602 1.367320 0.000000 19 C 7.716471 6.597378 5.684386 0.000000 20 C 3.586359 2.530453 1.465977 4.218485 0.000000 21 C 4.711336 3.017670 2.495781 3.708888 1.398507 22 C 5.962902 4.393908 3.763651 2.446930 2.417018 23 C 6.305942 5.194393 4.257081 1.427312 2.791173 24 C 5.523111 4.935109 3.753058 2.446617 2.417236 25 C 4.142705 3.757614 2.478625 3.709597 1.397889 26 C 3.832964 6.192081 5.716331 10.246090 6.725149 27 C 4.823856 7.181238 6.515781 10.506346 7.342424 28 C 6.067421 8.461834 7.860757 11.845797 8.718088 29 C 6.520142 8.912735 8.499430 12.876602 9.503819 30 C 5.827702 8.141895 7.908492 12.673005 9.041682 31 C 4.499239 6.789379 6.560210 11.422842 7.712538 32 H 7.046826 8.481574 7.701912 10.049422 7.996734 33 H 5.488931 7.216047 7.034891 11.446356 8.022732 34 H 2.457983 4.193898 3.181098 7.073749 3.780766 35 H 2.118404 4.261447 4.327080 9.774636 5.691230 36 H 3.478147 1.076115 2.206574 6.595469 2.932380 37 H 4.818702 2.723488 2.719743 4.572055 2.154592 38 H 6.848940 5.053523 4.634596 2.667110 3.396634 39 H 6.161102 5.871957 4.619291 2.666850 3.396908 40 H 3.759808 4.026417 2.675781 4.581325 2.143693 41 H 4.842924 7.090408 6.248858 9.764302 6.892846 42 H 7.577209 9.972623 9.570869 13.895861 10.571044 43 H 6.473835 8.695552 8.603298 13.551807 9.808207 44 H 3.062862 4.692616 4.623188 9.557924 5.766397 45 H 2.627994 3.931482 3.458208 7.869105 4.321578 46 H 2.744238 4.777501 4.139556 8.475357 5.015063 47 H 2.697250 4.519255 4.394186 9.383336 5.560960 48 H 3.426418 5.709131 5.373570 10.152150 6.474903 21 22 23 24 25 21 C 0.000000 22 C 1.381384 0.000000 23 C 2.404264 1.398349 0.000000 24 C 2.782299 2.421079 1.397390 0.000000 25 C 2.408768 2.782445 2.404446 1.382514 0.000000 26 C 7.997323 9.035896 8.987832 7.880894 6.672203 27 C 8.677774 9.588278 9.342994 8.119868 7.030966 28 C 10.055166 10.969081 10.704027 9.461298 8.394011 29 C 10.800073 11.811488 11.674022 10.489805 9.344318 30 C 10.268270 11.375161 11.399227 10.312757 9.083649 31 C 8.914413 10.041794 10.123077 9.087414 7.829612 32 H 8.892006 9.452765 9.191419 8.324948 7.691427 33 H 8.974381 10.024571 10.222031 9.400797 8.276700 34 H 5.116814 5.999105 5.827536 4.699447 3.514156 35 H 6.798098 8.060958 8.378041 7.515014 6.143564 36 H 2.914689 4.237221 5.263867 5.281713 4.286743 37 H 1.080707 2.127376 3.379298 3.862848 3.392453 38 H 2.140651 1.080110 2.151310 3.398967 3.862531 39 H 3.862476 3.399136 2.150406 1.080189 2.141825 40 H 3.385792 3.862188 3.384717 2.137437 1.079778 41 H 8.249858 9.047823 8.670244 7.391427 6.400841 42 H 11.873915 12.875977 12.711671 11.507440 10.382184 43 H 10.984782 12.142319 12.250735 11.213228 9.953647 44 H 6.714264 7.886940 8.228953 7.480529 6.235000 45 H 5.294693 6.347493 6.581085 5.829732 4.665992 46 H 6.368106 7.344008 7.214491 6.058540 4.836843 47 H 6.757542 7.902365 8.045534 7.078029 5.775223 48 H 7.782730 8.870966 8.853856 7.735412 6.464571 26 27 28 29 30 26 C 0.000000 27 C 1.390939 0.000000 28 C 2.398008 1.382242 0.000000 29 C 2.817276 2.425188 1.382002 0.000000 30 C 2.437673 2.783520 2.376473 1.388056 0.000000 31 C 1.390052 2.373380 2.710830 2.386051 1.380380 32 H 5.158097 5.147851 5.737551 6.305193 6.309385 33 H 3.385038 4.282857 4.714682 4.442447 3.572474 34 H 3.181628 3.590001 4.971275 5.853695 5.614395 35 H 2.713974 3.948417 4.887146 4.956876 4.039939 36 H 7.237253 8.251043 9.525537 9.942923 9.124822 37 H 8.300770 9.120200 10.481202 11.111336 10.456076 38 H 10.012353 10.611730 11.993842 12.804684 12.320372 39 H 8.102742 8.158525 9.449858 10.571998 10.535667 40 H 5.852126 6.090593 7.433829 8.437732 8.272689 41 H 2.141797 1.078160 2.141541 3.396337 3.861581 42 H 3.896609 3.396439 2.140603 1.079570 2.158307 43 H 3.400858 3.862800 3.370828 2.159207 1.079844 44 H 2.898702 4.193276 5.172559 5.237361 4.268161 45 H 3.445513 4.431553 5.669018 6.129277 5.459549 46 H 3.344730 3.601038 4.698032 5.457404 5.292566 47 H 3.990086 4.614738 5.520709 5.899292 5.424955 48 H 2.655818 3.047940 3.794680 4.195075 3.915132 31 32 33 34 35 31 C 0.000000 32 H 5.760566 0.000000 33 H 2.948341 4.151063 0.000000 34 H 4.416378 5.370755 5.236351 0.000000 35 H 2.801937 7.006534 4.406448 3.486770 0.000000 36 H 7.775002 9.330115 8.058996 5.229667 5.202486 37 H 9.082496 9.320489 9.033732 5.654945 6.819036 38 H 10.971897 10.255781 10.820217 7.024328 8.931589 39 H 9.384363 8.351760 9.781659 4.972010 8.044438 40 H 7.076766 7.188294 7.761402 2.708162 5.591905 41 H 3.358538 5.053197 4.973430 3.152431 4.426498 42 H 3.376765 6.994126 5.216938 6.902794 5.954605 43 H 2.129286 6.999374 3.815634 6.532179 4.527804 44 H 2.978102 5.150855 2.545897 3.536479 2.447689 45 H 4.138534 4.675963 3.709058 2.394004 3.240332 46 H 4.326162 7.435518 6.380865 2.567993 3.054704 47 H 4.479585 8.580490 6.691823 3.843969 2.511265 48 H 3.166730 7.606616 5.761249 3.668179 2.477938 36 37 38 39 40 36 H 0.000000 37 H 2.278439 0.000000 38 H 4.692002 2.451790 0.000000 39 H 6.294773 4.943000 4.290172 0.000000 40 H 4.757867 4.284126 4.942286 2.467729 0.000000 41 H 8.163402 8.803662 10.094729 7.326578 5.410158 42 H 10.998524 12.189457 13.874195 11.549992 9.455934 43 H 9.626953 11.088205 13.054365 11.489392 9.187577 44 H 5.556633 6.709817 8.686144 8.026614 5.826753 45 H 4.830114 5.464931 7.187014 6.365812 4.328649 46 H 5.793256 6.808968 8.366594 6.281412 3.957699 47 H 5.420238 6.949708 8.830606 7.488014 5.113384 48 H 6.712578 8.074031 9.861118 7.988447 5.618806 41 42 43 44 45 41 H 0.000000 42 H 4.276579 0.000000 43 H 4.940945 2.517525 0.000000 44 H 4.650679 6.246812 4.723192 0.000000 45 H 4.472454 7.186551 6.128815 1.767482 0.000000 46 H 3.375012 6.407293 6.152144 4.656474 4.337127 47 H 4.735589 6.801506 6.044205 4.770727 4.902685 48 H 3.343248 5.083304 4.661917 4.422895 4.775257 46 47 48 46 H 0.000000 47 H 1.769759 0.000000 48 H 1.768793 1.767015 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2375971 0.0706203 0.0658685 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5215524115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4817204435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-115073.chk" B after Tr= 0.005117 0.001395 -0.002771 Rot= 1.000000 -0.000108 0.000107 -0.000068 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 82. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2879 2745. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1817. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3007 1503. Error on total polarization charges = 0.01048 SCF Done: E(RPW6B95D3) = -1797.55966841 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 0.000186880 -0.000159775 0.000116920 2 9 0.000610319 0.000395741 0.000209401 3 9 -0.000028634 0.000023685 0.000011295 4 8 0.000247515 0.000422843 -0.000690502 5 7 -0.000762364 -0.000595109 -0.000263056 6 7 -0.000137942 0.000867375 -0.000401425 7 7 0.000058806 -0.000484452 0.000276713 8 7 -0.000212394 -0.000344177 0.000344158 9 7 0.000307211 -0.000088047 -0.000145124 10 6 0.001346589 0.000154991 0.000131577 11 6 -0.000414301 -0.000172222 -0.000008117 12 6 -0.000092293 0.000153877 -0.000153253 13 6 0.000575174 -0.000396518 0.000136631 14 6 -0.000313519 0.000013910 0.000090961 15 6 -0.000064864 -0.000030778 -0.000069744 16 6 -0.000256438 0.000193333 -0.000040271 17 6 0.000064715 0.000026274 0.000169150 18 6 -0.000221518 0.000105846 0.000134762 19 6 -0.000679978 0.000185936 0.000295812 20 6 -0.000117388 0.000095247 -0.000062027 21 6 -0.000064748 -0.000048024 0.000269610 22 6 -0.000290839 0.000140208 0.000183515 23 6 0.000420262 -0.000123004 -0.000319623 24 6 -0.000002696 0.000055051 -0.000248915 25 6 0.000311684 -0.000094733 -0.000080205 26 6 -0.000013392 0.000297471 0.000080884 27 6 0.000176610 0.000136330 0.000050109 28 6 0.000140215 -0.000117393 -0.000220055 29 6 -0.000110907 0.000130676 0.000080076 30 6 0.000017735 0.000029780 -0.000063957 31 6 -0.000175761 0.000002641 0.000120770 32 1 0.000127506 0.000032681 0.000019926 33 1 -0.000253044 -0.000171136 -0.000079313 34 1 -0.000100686 -0.000199938 0.000198905 35 1 0.000041209 -0.000416834 0.000106849 36 1 -0.000057285 0.000016800 0.000030572 37 1 0.000038232 -0.000087718 0.000072016 38 1 -0.000089458 0.000034518 0.000019188 39 1 0.000033671 -0.000007022 -0.000102315 40 1 0.000068556 -0.000069206 0.000009032 41 1 -0.000079044 0.000018602 -0.000011190 42 1 0.000006630 0.000005175 -0.000034812 43 1 0.000007993 -0.000007725 -0.000003748 44 1 -0.000189717 -0.000085467 -0.000167636 45 1 -0.000138834 0.000069173 0.000027005 46 1 0.000048641 0.000034106 0.000037225 47 1 0.000074945 0.000088598 0.000008273 48 1 -0.000043053 -0.000031588 -0.000066046 ------------------------------------------------------------------- Cartesian Forces: Max 0.001346589 RMS 0.000252260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023539 RMS 0.000274542 Search for a local minimum. Step number 6 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= 3.09D-05 DEPred=-3.00D-05 R=-1.03D+00 Trust test=-1.03D+00 RLast= 7.09D-02 DXMaxT set to 1.26D-01 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00239 0.00369 0.00422 0.00785 0.00958 Eigenvalues --- 0.01145 0.01240 0.01385 0.01552 0.01722 Eigenvalues --- 0.01739 0.01761 0.01846 0.01878 0.02015 Eigenvalues --- 0.02112 0.02124 0.02137 0.02185 0.02193 Eigenvalues --- 0.02226 0.02227 0.02228 0.02238 0.02256 Eigenvalues --- 0.02263 0.02265 0.02281 0.02296 0.02298 Eigenvalues --- 0.02301 0.02316 0.02318 0.02397 0.02488 Eigenvalues --- 0.02542 0.02580 0.03454 0.04477 0.04941 Eigenvalues --- 0.05067 0.05425 0.05510 0.05633 0.05688 Eigenvalues --- 0.05948 0.07081 0.08123 0.09631 0.12783 Eigenvalues --- 0.15628 0.15800 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16036 0.16068 0.17118 Eigenvalues --- 0.18891 0.19205 0.21193 0.21968 0.22302 Eigenvalues --- 0.22407 0.22795 0.23061 0.23505 0.23536 Eigenvalues --- 0.23757 0.24181 0.24573 0.24944 0.24972 Eigenvalues --- 0.24997 0.24999 0.25000 0.25110 0.25893 Eigenvalues --- 0.26457 0.27832 0.29512 0.30024 0.30766 Eigenvalues --- 0.31043 0.33420 0.33930 0.34828 0.34942 Eigenvalues --- 0.34990 0.35054 0.35141 0.35282 0.35828 Eigenvalues --- 0.35949 0.35967 0.35994 0.36004 0.36038 Eigenvalues --- 0.36210 0.36241 0.36352 0.36473 0.36693 Eigenvalues --- 0.38856 0.39874 0.41203 0.42172 0.42914 Eigenvalues --- 0.43518 0.43983 0.44826 0.45942 0.46082 Eigenvalues --- 0.47249 0.47305 0.47458 0.47832 0.47931 Eigenvalues --- 0.48385 0.48872 0.48946 0.50004 0.52794 Eigenvalues --- 0.52859 0.53671 0.54519 0.56590 0.59723 Eigenvalues --- 0.63756 0.64780 1.28378 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.06029372D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 5 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.38990 0.00946 0.33440 0.00000 0.26624 En-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.02615469 RMS(Int)= 0.00016975 Iteration 2 RMS(Cart)= 0.00029274 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27131 0.00009 0.00155 -0.00309 -0.00155 3.26976 R2 3.23557 -0.00009 -0.00064 0.00079 0.00015 3.23573 R3 2.56224 -0.00020 -0.00066 0.00071 0.00005 2.56229 R4 2.54017 -0.00004 0.00020 0.00022 0.00042 2.54059 R5 2.65566 -0.00011 0.00003 0.00043 0.00046 2.65611 R6 1.83804 0.00028 -0.00031 0.00115 0.00084 1.83888 R7 2.54818 0.00050 0.00101 -0.00113 -0.00012 2.54806 R8 2.53721 -0.00038 -0.00072 0.00040 -0.00033 2.53688 R9 2.72601 -0.00023 0.00046 -0.00045 0.00002 2.72602 R10 2.49239 0.00010 -0.00016 0.00049 0.00033 2.49272 R11 2.56228 0.00004 0.00063 -0.00118 -0.00056 2.56172 R12 2.49147 0.00059 0.00115 -0.00085 0.00030 2.49177 R13 2.45946 0.00021 -0.00022 0.00067 0.00045 2.45991 R14 2.60048 0.00018 0.00042 -0.00056 -0.00014 2.60034 R15 2.19082 0.00015 0.00039 -0.00056 -0.00017 2.19065 R16 2.03587 0.00013 0.00033 -0.00032 0.00002 2.03589 R17 2.03568 0.00019 0.00003 0.00011 0.00013 2.03582 R18 2.92497 -0.00056 -0.00011 -0.00061 -0.00072 2.92425 R19 2.05286 0.00013 -0.00040 0.00066 0.00026 2.05312 R20 2.05483 -0.00002 -0.00048 0.00070 0.00022 2.05505 R21 2.94649 0.00099 0.00183 -0.00196 -0.00013 2.94637 R22 2.86581 0.00014 0.00123 -0.00189 -0.00067 2.86515 R23 2.88967 0.00002 -0.00011 0.00019 0.00008 2.88975 R24 2.83305 0.00073 0.00077 -0.00042 0.00036 2.83341 R25 2.05953 -0.00031 -0.00062 0.00072 0.00010 2.05962 R26 2.05673 0.00003 0.00002 0.00002 0.00004 2.05677 R27 2.05700 -0.00011 -0.00050 0.00069 0.00019 2.05719 R28 2.05680 0.00005 0.00028 -0.00041 -0.00013 2.05667 R29 2.58386 -0.00018 -0.00023 0.00031 0.00009 2.58395 R30 2.03356 0.00005 0.00026 -0.00037 -0.00011 2.03345 R31 2.77030 -0.00009 -0.00040 0.00057 0.00016 2.77046 R32 2.69723 -0.00019 -0.00092 0.00130 0.00038 2.69761 R33 2.64279 0.00024 0.00073 -0.00094 -0.00021 2.64258 R34 2.64163 0.00033 0.00112 -0.00152 -0.00040 2.64122 R35 2.61044 -0.00024 -0.00039 0.00046 0.00007 2.61051 R36 2.04224 -0.00004 -0.00017 0.00018 0.00001 2.04225 R37 2.64250 0.00033 0.00114 -0.00160 -0.00046 2.64204 R38 2.04111 0.00003 0.00005 -0.00008 -0.00002 2.04109 R39 2.64068 0.00020 0.00077 -0.00108 -0.00031 2.64037 R40 2.61257 -0.00023 -0.00058 0.00080 0.00022 2.61279 R41 2.04126 0.00007 0.00017 -0.00024 -0.00006 2.04120 R42 2.04049 -0.00000 -0.00004 0.00004 0.00000 2.04049 R43 2.62849 0.00012 0.00075 -0.00113 -0.00038 2.62812 R44 2.62682 -0.00014 -0.00023 0.00041 0.00018 2.62700 R45 2.61206 0.00020 0.00031 -0.00041 -0.00009 2.61197 R46 2.03743 -0.00007 -0.00006 -0.00000 -0.00006 2.03737 R47 2.61160 0.00014 0.00056 -0.00096 -0.00040 2.61120 R48 2.62305 -0.00003 -0.00045 0.00083 0.00038 2.62343 R49 2.04009 0.00004 0.00017 -0.00027 -0.00009 2.04000 R50 2.60854 0.00004 0.00034 -0.00052 -0.00018 2.60836 R51 2.04061 -0.00001 -0.00009 0.00014 0.00005 2.04066 A1 1.56152 0.00038 0.00038 0.00001 0.00039 1.56191 A2 1.85515 -0.00001 -0.00168 0.00169 0.00001 1.85516 A3 1.91686 -0.00036 -0.00171 0.00198 0.00027 1.91713 A4 2.12609 0.00089 0.00058 0.00126 0.00185 2.12793 A5 2.23751 -0.00053 0.00111 -0.00325 -0.00214 2.23538 A6 1.78262 0.00079 0.00356 -0.00396 -0.00041 1.78221 A7 1.78363 0.00061 0.00246 -0.00265 -0.00018 1.78345 A8 1.95795 0.00018 -0.00099 0.00189 0.00090 1.95884 A9 2.01395 -0.00093 -0.00394 0.00430 0.00036 2.01431 A10 2.12003 0.00048 0.00221 -0.00253 -0.00032 2.11970 A11 2.14918 0.00045 0.00173 -0.00176 -0.00003 2.14915 A12 1.92768 -0.00011 -0.00037 0.00033 -0.00004 1.92765 A13 2.13892 -0.00018 -0.00145 0.00218 0.00073 2.13965 A14 2.21652 0.00029 0.00179 -0.00246 -0.00067 2.21585 A15 1.97234 -0.00063 -0.00228 0.00226 -0.00002 1.97232 A16 1.87835 0.00018 0.00200 -0.00513 -0.00313 1.87522 A17 1.88369 0.00035 -0.00017 0.00298 0.00282 1.88651 A18 1.93416 -0.00019 -0.00024 -0.00095 -0.00120 1.93297 A19 1.89456 0.00040 0.00175 -0.00098 0.00077 1.89532 A20 1.89899 -0.00008 -0.00107 0.00197 0.00090 1.89990 A21 1.91201 0.00069 0.00065 -0.00011 0.00054 1.91255 A22 1.92756 -0.00013 0.00029 0.00103 0.00132 1.92888 A23 1.86696 -0.00014 0.00063 -0.00050 0.00012 1.86709 A24 1.90087 -0.00021 0.00003 -0.00033 -0.00030 1.90057 A25 1.94268 -0.00102 -0.00244 0.00043 -0.00201 1.94067 A26 1.91382 0.00081 0.00083 -0.00049 0.00034 1.91416 A27 1.94267 -0.00041 -0.00100 0.00172 0.00073 1.94340 A28 1.91530 0.00065 0.00086 0.00104 0.00191 1.91720 A29 1.87906 0.00004 0.00105 -0.00219 -0.00115 1.87791 A30 1.91477 0.00001 0.00139 -0.00242 -0.00102 1.91375 A31 1.91259 0.00011 -0.00132 0.00122 -0.00010 1.91250 A32 1.89866 -0.00040 -0.00103 0.00064 -0.00039 1.89826 A33 1.91829 -0.00009 0.00042 -0.00057 -0.00016 1.91813 A34 1.92671 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0.00013 2.09725 A53 2.07773 -0.00007 0.00013 -0.00058 -0.00045 2.07728 A54 2.08999 -0.00009 -0.00078 0.00108 0.00030 2.09028 A55 2.10040 -0.00005 -0.00065 0.00077 0.00012 2.10052 A56 2.09277 0.00014 0.00144 -0.00185 -0.00041 2.09236 A57 2.09410 -0.00023 -0.00084 0.00112 0.00028 2.09438 A58 2.09483 0.00006 -0.00080 0.00116 0.00036 2.09519 A59 2.09425 0.00017 0.00164 -0.00227 -0.00064 2.09361 A60 2.09004 -0.00010 -0.00113 0.00156 0.00043 2.09047 A61 2.09260 0.00013 0.00141 -0.00183 -0.00043 2.09217 A62 2.10055 -0.00003 -0.00027 0.00027 -0.00000 2.10055 A63 2.10789 -0.00004 -0.00020 0.00034 0.00014 2.10803 A64 2.08144 0.00012 0.00060 -0.00050 0.00010 2.08154 A65 2.09384 -0.00008 -0.00040 0.00016 -0.00024 2.09360 A66 2.10296 0.00046 0.00137 -0.00148 -0.00010 2.10285 A67 2.13513 -0.00044 -0.00040 -0.00006 -0.00046 2.13467 A68 2.04506 -0.00002 -0.00098 0.00157 0.00059 2.04565 A69 2.08915 -0.00002 0.00052 -0.00096 -0.00044 2.08872 A70 2.09074 -0.00002 0.00008 -0.00002 0.00006 2.09080 A71 2.10329 0.00004 -0.00060 0.00098 0.00038 2.10367 A72 2.06814 0.00005 0.00006 -0.00027 -0.00021 2.06794 A73 2.07445 0.00002 0.00022 -0.00037 -0.00015 2.07430 A74 2.14059 -0.00007 -0.00028 0.00064 0.00036 2.14095 A75 2.06239 0.00003 0.00004 -0.00020 -0.00016 2.06223 A76 2.10014 -0.00002 0.00002 0.00028 0.00030 2.10044 A77 2.12065 -0.00001 -0.00006 -0.00009 -0.00015 2.12050 A78 2.07791 -0.00002 -0.00016 0.00029 0.00012 2.07804 A79 2.12178 0.00000 -0.00008 -0.00005 -0.00013 2.12165 A80 2.08349 0.00002 0.00024 -0.00024 0.00000 2.08349 A81 2.07418 -0.00023 -0.00055 0.00045 -0.00010 2.07408 A82 2.05763 0.00013 -0.00039 0.00094 0.00056 2.05819 A83 2.15125 0.00010 0.00086 -0.00135 -0.00048 2.15077 A84 3.13365 0.00069 0.00526 0.00082 0.00608 3.13972 A85 3.14293 -0.00009 -0.00078 0.00174 0.00095 3.14389 D1 -0.00030 0.00006 0.00157 0.00092 0.00249 0.00219 D2 3.13083 0.00004 0.00073 -0.00102 -0.00030 3.13053 D3 0.00611 -0.00003 -0.00100 -0.00120 -0.00220 0.00390 D4 -3.11819 -0.00002 0.00090 -0.00365 -0.00275 -3.12094 D5 1.24266 0.00039 -0.01072 0.02615 0.01543 1.25809 D6 -0.85105 0.00029 -0.01136 0.02599 0.01463 -0.83642 D7 -2.93279 -0.00053 -0.01290 0.02630 0.01340 -2.91939 D8 0.00700 0.00001 -0.00027 0.00067 0.00040 0.00739 D9 3.07540 -0.00005 -0.00039 0.00044 0.00005 3.07544 D10 -0.00865 0.00000 0.00029 -0.00061 -0.00032 -0.00897 D11 -3.13850 -0.00006 0.00223 -0.00470 -0.00247 -3.14096 D12 -3.07109 -0.00001 0.00046 -0.00063 -0.00017 -3.07126 D13 0.08225 -0.00007 0.00241 -0.00472 -0.00231 0.07994 D14 -1.35544 -0.00037 -0.01277 0.02056 0.00779 -1.34765 D15 2.78649 0.00015 -0.01241 0.02394 0.01153 2.79802 D16 0.73970 -0.00003 -0.01212 0.02276 0.01065 0.75034 D17 1.69850 -0.00041 -0.01305 0.02058 0.00753 1.70604 D18 -0.44275 0.00011 -0.01268 0.02395 0.01127 -0.43148 D19 -2.48955 -0.00007 -0.01239 0.02278 0.01039 -2.47916 D20 -0.00336 -0.00001 0.00020 -0.00056 -0.00036 -0.00372 D21 3.13052 -0.00001 -0.00027 0.00003 -0.00024 3.13029 D22 -0.00157 0.00001 -0.00004 0.00022 0.00018 -0.00139 D23 -3.13531 0.00001 0.00043 -0.00038 0.00005 -3.13525 D24 0.00603 -0.00001 -0.00013 0.00023 0.00009 0.00612 D25 3.13523 0.00006 -0.00222 0.00458 0.00236 3.13759 D26 -0.00562 -0.00006 -0.00168 -0.00037 -0.00205 -0.00767 D27 -3.13679 -0.00004 -0.00081 0.00152 0.00070 -3.13608 D28 0.01058 0.00004 0.00090 -0.00061 0.00029 0.01087 D29 -3.14036 0.00003 0.00004 0.00143 0.00148 -3.13888 D30 1.23954 0.00016 0.00700 0.01221 0.01921 1.25875 D31 -2.93369 0.00030 0.00778 0.01319 0.02098 -2.91271 D32 -0.82160 0.00052 0.00730 0.01264 0.01994 -0.80167 D33 -2.93379 -0.00018 0.00782 0.00648 0.01429 -2.91950 D34 -0.82384 -0.00005 0.00860 0.00746 0.01606 -0.80777 D35 1.28825 0.00017 0.00812 0.00690 0.01502 1.30327 D36 -0.84935 -0.00015 0.00745 0.00771 0.01516 -0.83419 D37 1.26060 -0.00002 0.00824 0.00869 0.01693 1.27753 D38 -2.91050 0.00020 0.00776 0.00813 0.01589 -2.89461 D39 -0.99255 0.00021 -0.00605 0.01668 0.01063 -0.98192 D40 1.13039 0.00039 -0.00434 0.01548 0.01113 1.14152 D41 -3.08898 0.00029 -0.00451 0.01556 0.01105 -3.07793 D42 -3.09294 -0.00043 -0.00707 0.01640 0.00934 -3.08361 D43 -0.97001 -0.00025 -0.00536 0.01520 0.00984 -0.96017 D44 1.09381 -0.00035 -0.00552 0.01527 0.00975 1.10357 D45 1.06057 0.00045 -0.00461 0.01639 0.01179 1.07236 D46 -3.09968 0.00064 -0.00290 0.01519 0.01229 -3.08739 D47 -1.03585 0.00054 -0.00306 0.01527 0.01221 -1.02365 D48 0.07412 0.00037 0.01113 0.00713 0.01826 0.09238 D49 -3.07668 0.00059 0.01106 0.01155 0.02261 -3.05408 D50 2.16223 0.00054 0.01092 0.00693 0.01785 2.18008 D51 -0.98857 0.00076 0.01085 0.01135 0.02220 -0.96638 D52 -2.01647 0.00016 0.00994 0.00646 0.01641 -2.00006 D53 1.11591 0.00038 0.00987 0.01088 0.02075 1.13667 D54 1.01695 0.00023 0.00349 -0.00453 -0.00104 1.01591 D55 3.11118 0.00021 0.00336 -0.00463 -0.00127 3.10990 D56 -1.07667 0.00021 0.00231 -0.00307 -0.00076 -1.07743 D57 -1.10629 -0.00032 0.00211 -0.00534 -0.00323 -1.10953 D58 0.98793 -0.00034 0.00197 -0.00544 -0.00347 0.98446 D59 3.08327 -0.00034 0.00093 -0.00388 -0.00295 3.08032 D60 3.09344 0.00009 0.00333 -0.00540 -0.00207 3.09137 D61 -1.09552 0.00007 0.00319 -0.00550 -0.00231 -1.09783 D62 0.99982 0.00007 0.00215 -0.00394 -0.00179 0.99803 D63 2.30999 0.00007 0.00703 -0.01477 -0.00774 2.30225 D64 -0.84300 0.00004 0.00609 -0.01687 -0.01077 -0.85377 D65 -1.83362 -0.00001 0.00728 -0.01353 -0.00625 -1.83987 D66 1.29657 -0.00004 0.00635 -0.01562 -0.00928 1.28729 D67 0.25836 -0.00011 0.00588 -0.01310 -0.00722 0.25114 D68 -2.89464 -0.00014 0.00495 -0.01519 -0.01024 -2.90488 D69 -0.01062 0.00000 0.00028 0.00130 0.00158 -0.00903 D70 3.14109 0.00001 0.00121 -0.00091 0.00030 3.14139 D71 3.11191 -0.00001 -0.00180 0.00396 0.00216 3.11407 D72 -0.01957 -0.00000 -0.00087 0.00175 0.00088 -0.01869 D73 2.91338 0.00008 -0.01056 0.02387 0.01331 2.92669 D74 -0.22732 0.00008 -0.01097 0.02472 0.01375 -0.21357 D75 -0.23883 0.00007 -0.01152 0.02617 0.01465 -0.22418 D76 2.90365 0.00007 -0.01193 0.02702 0.01509 2.91874 D77 3.13539 0.00001 -0.00123 0.00279 0.00156 3.13695 D78 -0.02230 0.00003 -0.00111 0.00323 0.00212 -0.02018 D79 -0.00709 0.00001 -0.00083 0.00195 0.00112 -0.00597 D80 3.11841 0.00003 -0.00071 0.00239 0.00168 3.12009 D81 -3.13842 -0.00002 0.00091 -0.00228 -0.00138 -3.13979 D82 -0.00398 -0.00002 0.00060 -0.00170 -0.00110 -0.00507 D83 0.00405 -0.00001 0.00051 -0.00145 -0.00095 0.00310 D84 3.13849 -0.00002 0.00021 -0.00088 -0.00067 3.13782 D85 0.00543 -0.00000 0.00056 -0.00104 -0.00048 0.00495 D86 3.13849 0.00001 0.00052 -0.00076 -0.00024 3.13825 D87 -3.12024 -0.00002 0.00044 -0.00148 -0.00104 -3.12128 D88 0.01281 -0.00001 0.00040 -0.00120 -0.00080 0.01201 D89 3.13775 0.00001 0.00025 -0.00062 -0.00037 3.13737 D90 -0.00069 -0.00000 0.00002 -0.00036 -0.00034 -0.00103 D91 0.00466 -0.00000 0.00029 -0.00091 -0.00062 0.00404 D92 -3.13378 -0.00001 0.00007 -0.00065 -0.00059 -3.13437 D93 -3.14074 -0.00001 -0.00056 0.00111 0.00055 -3.14019 D94 0.00365 -0.00000 -0.00002 0.00027 0.00025 0.00389 D95 -0.00230 0.00000 -0.00033 0.00085 0.00051 -0.00179 D96 -3.14110 0.00001 0.00020 0.00001 0.00021 -3.14089 D97 0.00058 0.00001 0.00007 0.00007 0.00014 0.00072 D98 -3.13381 0.00001 0.00036 -0.00051 -0.00014 -3.13395 D99 3.13937 0.00000 -0.00047 0.00091 0.00044 3.13981 D100 0.00498 0.00000 -0.00017 0.00033 0.00016 0.00514 D101 3.13273 0.00001 -0.00077 0.00230 0.00153 3.13426 D102 -0.01113 0.00012 0.00138 0.00059 0.00196 -0.00917 D103 -0.00011 -0.00019 -0.00070 -0.00190 -0.00260 -0.00271 D104 3.13921 -0.00009 0.00144 -0.00361 -0.00216 3.13705 D105 0.02724 0.00033 0.00423 -0.00455 -0.00032 0.02692 D106 -3.13206 -0.00007 -0.00015 -0.00148 -0.00163 -3.13369 D107 -3.12328 0.00054 0.00417 -0.00028 0.00389 -3.11938 D108 0.00061 0.00015 -0.00020 0.00278 0.00258 0.00319 D109 3.14084 0.00007 0.00008 0.00085 0.00094 -3.14141 D110 -0.00264 0.00011 0.00107 -0.00004 0.00103 -0.00162 D111 0.00154 -0.00003 -0.00208 0.00258 0.00050 0.00203 D112 3.14124 0.00000 -0.00109 0.00168 0.00059 -3.14136 D113 -3.13872 0.00007 0.00051 0.00033 0.00084 -3.13788 D114 -0.00125 -0.00002 0.00086 -0.00130 -0.00044 -0.00169 D115 0.00477 0.00004 -0.00048 0.00123 0.00075 0.00552 D116 -3.14094 -0.00005 -0.00013 -0.00040 -0.00053 -3.14147 D117 -0.00412 -0.00009 -0.00043 -0.00041 -0.00083 -0.00495 D118 3.13503 -0.00016 -0.00050 -0.00115 -0.00165 3.13338 D119 -3.14154 0.00000 -0.00078 0.00124 0.00046 -3.14108 D120 -0.00239 -0.00008 -0.00086 0.00050 -0.00036 -0.00275 D121 3.12560 -0.00040 -0.00356 0.00139 -0.00217 3.12343 D122 0.00155 -0.00000 0.00078 -0.00164 -0.00086 0.00069 D123 -0.01361 -0.00033 -0.00348 0.00212 -0.00137 -0.01498 D124 -3.13765 0.00007 0.00085 -0.00092 -0.00006 -3.13772 Item Value Threshold Converged? Maximum Force 0.001024 0.000002 NO RMS Force 0.000275 0.000001 NO Maximum Displacement 0.150148 0.000006 NO RMS Displacement 0.026160 0.000004 NO Predicted change in Energy=-4.873938D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902480 8.101932 6.707709 2 9 0 -1.684646 11.042370 3.033951 3 9 0 2.326694 9.150920 -0.065930 4 8 0 1.180994 8.321754 4.502474 5 7 0 1.070376 11.299492 4.978047 6 7 0 2.358899 11.093825 5.317932 7 7 0 2.130114 13.045267 4.199071 8 7 0 -0.479883 7.328571 6.513323 9 7 0 3.572433 3.994705 12.022824 10 6 0 2.948614 12.168437 4.830651 11 6 0 0.954720 12.457999 4.309706 12 6 0 0.045750 10.319342 5.243374 13 6 0 0.065984 9.137691 4.244432 14 6 0 -1.254562 8.323292 4.398902 15 6 0 -1.258206 7.091537 3.492710 16 6 0 -1.427133 7.899327 5.826698 17 6 0 -2.170119 7.371463 8.072238 18 6 0 -0.876339 7.025921 7.795786 19 6 0 2.819002 4.509236 11.307672 20 6 0 0.069600 6.380547 8.711229 21 6 0 -0.196682 6.286482 10.080809 22 6 0 0.698134 5.671702 10.935018 23 6 0 1.888389 5.141020 10.428689 24 6 0 2.167825 5.232961 9.062782 25 6 0 1.263279 5.847522 8.216748 26 6 0 0.198312 9.629461 2.816348 27 6 0 1.225188 9.163910 2.002135 28 6 0 1.324926 9.616900 0.700094 29 6 0 0.436951 10.525306 0.156366 30 6 0 -0.589340 11.000489 0.961465 31 6 0 -0.686507 10.546912 2.261471 32 1 0 4.008374 12.327262 4.941798 33 1 0 0.010741 12.823579 3.941129 34 1 0 0.988939 7.851510 5.332471 35 1 0 -2.080493 8.979964 4.125929 36 1 0 -2.727207 7.225204 8.981172 37 1 0 -1.104136 6.709291 10.487870 38 1 0 0.486375 5.605926 11.992111 39 1 0 3.087502 4.821928 8.672932 40 1 0 1.473029 5.913903 7.159620 41 1 0 1.937671 8.454495 2.391315 42 1 0 0.550117 10.853767 -0.865725 43 1 0 -1.309350 11.717155 0.595281 44 1 0 -0.911417 10.832499 5.213276 45 1 0 0.203709 9.928644 6.245887 46 1 0 -0.405669 6.456764 3.726917 47 1 0 -2.171979 6.517464 3.636045 48 1 0 -1.195850 7.387364 2.447202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.860637 0.000000 3 F 8.621300 5.410887 0.000000 4 O 4.646089 4.215472 4.782307 0.000000 5 N 5.385137 3.381681 5.624624 3.017504 0.000000 6 N 6.210074 4.644295 5.723800 3.120386 1.348375 7 N 7.487111 4.463350 5.778824 4.827469 2.185768 8 N 2.550461 5.229703 7.381355 2.790777 4.530849 9 N 9.329751 12.574033 13.201378 8.999889 10.452229 10 C 7.368521 5.095415 5.785213 4.246074 2.074746 11 C 6.293149 3.255427 5.653784 4.146912 1.342458 12 C 3.969035 2.898033 5.895475 2.414139 1.442550 13 C 3.994034 2.856181 4.867258 1.405556 2.494069 14 C 2.845210 3.072694 5.783173 2.437758 3.820800 15 C 3.749766 4.000174 5.454951 2.912517 5.033428 16 C 1.730283 4.212418 7.097941 2.955391 4.303356 17 C 1.712272 6.252645 9.466655 4.987607 5.958543 18 C 2.539086 6.281743 8.751092 4.093618 5.476564 19 C 8.173279 11.463819 12.294162 7.970513 9.446132 20 C 3.976244 7.552580 9.476706 4.766246 6.255735 21 C 4.689884 8.630801 10.841067 6.095748 7.264564 22 C 6.061401 9.846247 11.652383 6.973776 8.203420 23 C 6.750195 10.113094 11.243151 6.762951 8.264710 24 C 6.283738 9.216159 9.935242 5.595614 7.395421 25 C 4.971228 7.908103 8.980314 4.463679 6.344318 26 C 5.204896 2.364148 3.614766 2.349209 2.867480 27 C 6.348848 3.613916 2.343155 2.638726 3.666160 28 C 7.500502 4.066495 1.344421 4.019479 4.603998 29 C 7.742392 3.612344 2.347229 4.929290 4.924348 30 C 6.838974 2.344493 3.602735 4.780005 4.356259 31 C 5.536921 1.355908 4.055240 3.668921 3.321566 32 H 8.290462 6.140139 6.163970 4.922517 3.112790 33 H 6.199578 2.621071 5.908349 4.685193 2.126233 34 H 4.134868 4.755296 5.711461 0.973093 3.467107 35 H 2.848191 2.366988 6.084752 3.348481 4.004284 36 H 2.442951 7.143328 10.540415 6.044435 6.859043 37 H 4.411702 8.641382 11.362871 6.606575 7.493771 38 H 6.755686 10.701256 12.702366 7.997054 9.052891 39 H 7.106364 9.657402 9.781958 5.768559 7.725271 40 H 4.912919 7.300221 7.963390 3.597701 5.824599 41 H 6.494814 4.497918 2.583486 2.246591 3.941750 42 H 8.766408 4.498579 2.587583 5.968807 5.883792 43 H 7.278027 2.557986 4.499287 5.744277 5.004615 44 H 3.695085 2.321936 6.417405 3.344737 2.049614 45 H 3.632983 3.888805 6.704547 2.564502 2.058580 46 H 4.222056 4.810797 5.395366 2.568497 5.214983 47 H 3.532603 4.590728 6.393573 3.904944 5.931410 48 H 4.644902 3.733935 4.672716 3.278203 5.181284 6 7 8 9 10 6 N 0.000000 7 N 2.261044 0.000000 8 N 4.864646 6.696900 0.000000 9 N 9.840007 12.050065 7.608583 0.000000 10 C 1.319089 1.355606 6.165248 10.905338 0.000000 11 C 2.202092 1.318589 5.764117 11.746146 2.081068 12 C 2.440501 3.586894 3.291469 9.919650 3.466426 13 C 3.199426 4.419485 2.952754 9.962373 4.223580 14 C 4.645167 5.813176 2.461782 10.008033 5.712988 15 C 5.695015 6.886694 3.128270 10.280481 6.727728 16 C 4.979729 6.464044 1.301729 8.867565 6.193913 17 C 6.477205 8.104657 2.299773 7.745097 7.727889 18 C 5.757983 7.629393 1.376040 6.844538 7.061710 19 C 8.913220 11.129717 6.466612 1.159242 10.031548 20 C 6.242623 8.308055 2.455906 5.378545 7.539713 21 C 7.233708 9.256889 3.727346 4.819740 8.488488 22 C 7.981805 10.089253 4.866655 3.501033 9.194320 23 C 7.859842 10.066961 5.071902 2.586756 9.046917 24 C 6.957740 9.202675 4.231038 3.502577 8.162193 25 C 6.093210 8.288586 2.851977 4.821964 7.366137 26 C 3.615304 4.160711 4.407002 11.309039 4.250644 27 C 4.000548 4.550862 5.160093 11.517137 4.471899 28 C 4.957302 4.964360 6.502878 12.839960 5.119395 29 C 5.537045 5.055737 7.174302 13.902979 5.554932 30 C 5.261144 4.696663 6.657183 13.738815 5.371389 31 C 4.349203 4.234315 5.336540 12.504159 4.737524 32 H 2.093708 2.143604 6.899352 10.943605 1.077345 33 H 3.225133 2.146491 6.087037 12.487933 3.138719 34 H 3.519888 5.437094 1.955841 8.143108 4.767390 35 H 5.059396 5.853311 3.314921 10.916471 5.996241 36 H 7.365734 8.962990 3.339376 7.705403 8.595191 37 H 7.612162 9.494944 4.070655 5.620975 8.844839 38 H 8.841269 10.898492 5.823940 3.481484 10.020762 39 H 7.150075 9.410384 4.865532 3.484427 8.291779 40 H 5.568498 7.749384 2.496568 5.633966 6.835249 41 H 3.963406 4.937631 4.909503 10.739094 4.556943 42 H 6.447243 5.740315 8.242466 14.909588 6.319006 43 H 6.012323 5.155686 7.414237 14.630679 6.022646 44 H 3.282410 3.895622 3.762161 10.640972 4.102557 45 H 2.619846 4.196884 2.701704 8.940522 3.814979 46 H 5.628188 7.075415 2.920549 9.524132 6.715106 47 H 6.655876 7.838189 3.435085 10.473807 7.718876 48 H 5.883467 6.792860 4.129092 11.222263 6.761366 11 12 13 14 15 11 C 0.000000 12 C 2.504359 0.000000 13 C 3.437813 1.547448 0.000000 14 C 4.688782 2.527481 1.559150 0.000000 15 C 5.862033 3.896646 2.550550 1.529188 0.000000 16 C 5.362459 2.892425 2.503299 1.499375 2.475592 17 C 7.056494 4.647852 4.771982 3.903539 4.677822 18 C 6.709172 4.267513 4.237884 3.655823 4.320485 19 C 10.753134 8.844431 8.882064 8.880993 9.185071 20 C 7.555942 5.247922 5.249203 4.911601 5.431529 21 C 8.527542 6.302659 6.500899 6.127950 6.721458 22 C 9.487593 7.377057 7.561524 7.318795 7.825033 23 C 9.583939 7.556311 7.585485 7.507552 7.862149 24 C 8.732956 6.705397 6.548370 6.558556 6.798360 25 C 7.684959 5.506405 5.295094 5.200472 5.497453 26 C 3.286776 2.527779 1.516170 2.514239 3.003326 27 C 4.031012 3.637544 2.524349 3.549689 3.561431 28 C 4.608492 4.771909 3.791689 4.691307 4.566041 29 C 4.610165 5.106184 4.333056 5.070424 5.078929 30 C 3.964741 4.382014 3.831101 4.407480 4.704730 31 C 3.246713 3.078918 2.546424 3.136205 3.712466 32 H 3.121128 4.452537 5.118801 6.635135 7.566342 33 H 1.077309 2.822813 3.698759 4.697141 5.887921 34 H 4.718788 2.643433 1.920921 2.475364 3.001989 35 H 4.619851 2.750187 2.155524 1.089906 2.154826 36 H 7.922204 5.588749 5.822047 4.936768 5.683225 37 H 8.686555 6.469887 6.800503 6.301044 7.007290 38 H 10.304833 8.243535 8.525058 8.250561 8.802864 39 H 9.049645 7.157910 6.882368 7.027119 7.132391 40 H 7.156524 5.011687 4.568469 4.567983 4.721514 41 H 4.546917 3.897597 2.721031 3.773324 3.644771 42 H 5.433447 6.153137 5.412301 6.113630 6.034928 43 H 4.412688 5.039340 4.675626 5.097925 5.458393 44 H 2.634608 1.086465 2.183196 2.660276 4.132239 45 H 3.272682 1.087487 2.156478 2.848695 4.215015 46 H 6.181029 4.174078 2.770856 2.157802 1.088398 47 H 6.746852 4.685734 3.499171 2.164398 1.088617 48 H 5.814225 4.237528 2.808185 2.165304 1.088342 16 17 18 19 20 16 C 0.000000 17 C 2.423452 0.000000 18 C 2.223403 1.367367 0.000000 19 C 7.717736 6.599372 5.685296 0.000000 20 C 3.587119 2.531120 1.466064 4.219305 0.000000 21 C 4.713040 3.017615 2.496004 3.709197 1.398394 22 C 5.964395 4.394494 3.763995 2.447096 2.417179 23 C 6.307081 5.196079 4.257788 1.427515 2.791790 24 C 5.523176 4.936813 3.753254 2.446904 2.417248 25 C 4.142530 3.759189 2.478668 3.710134 1.397675 26 C 3.833750 6.191316 5.720847 10.256086 6.732134 27 C 4.822993 7.182418 6.523328 10.526122 7.354892 28 C 6.066791 8.462023 7.868137 11.867654 8.730871 29 C 6.520984 8.910924 8.504773 12.892591 9.513131 30 C 5.830059 8.138291 7.911226 12.680582 9.046375 31 C 4.502118 6.785984 6.562168 11.426980 7.715547 32 H 7.066427 8.516653 7.753056 10.151871 8.067588 33 H 5.465447 7.179678 7.018414 11.457774 8.016856 34 H 2.466566 4.209087 3.198246 7.086815 3.798015 35 H 2.118318 4.262471 4.328524 9.775986 5.692526 36 H 3.477836 1.076058 2.206936 6.599206 2.934015 37 H 4.821519 2.722145 2.720196 4.572016 2.154573 38 H 6.850804 5.053660 4.634924 2.666896 3.396752 39 H 6.160630 5.873971 4.619416 2.666782 3.396835 40 H 3.758927 4.028633 2.675971 4.581601 2.143563 41 H 4.840658 7.093643 6.258416 9.789955 6.908853 42 H 7.578044 9.970622 9.576479 13.913752 10.581051 43 H 6.477453 8.690848 8.604792 13.555541 9.810683 44 H 3.040681 4.662270 4.600067 9.541558 5.746124 45 H 2.636947 3.938247 3.463306 7.863295 4.322602 46 H 2.744714 4.778260 4.135355 8.465176 5.007499 47 H 2.695051 4.517646 4.386417 9.369991 5.549857 48 H 3.425871 5.708807 5.370296 10.144485 6.469395 21 22 23 24 25 21 C 0.000000 22 C 1.381421 0.000000 23 C 2.404293 1.398106 0.000000 24 C 2.781578 2.420279 1.397225 0.000000 25 C 2.408089 2.781958 2.404702 1.382629 0.000000 26 C 8.006493 9.045799 8.997233 7.888354 6.678438 27 C 8.692887 9.605712 9.361106 8.135949 7.044239 28 C 10.069995 10.986862 10.723645 9.479660 8.409049 29 C 10.810351 11.823918 11.688364 10.503766 9.355974 30 C 10.273192 11.380919 11.406176 10.319771 9.089796 31 C 8.918141 10.045662 10.127054 9.090826 7.832704 32 H 8.976801 9.548448 9.286678 8.408284 7.761951 33 H 8.970637 10.026782 10.229161 9.407541 8.277387 34 H 5.138261 6.018693 5.841850 4.707632 3.522823 35 H 6.801779 8.064060 8.379398 7.514038 6.142296 36 H 2.914440 4.238378 5.267149 5.285549 4.290260 37 H 1.080712 2.127137 3.379080 3.862143 3.391945 38 H 2.140746 1.080099 2.150830 3.398138 3.862034 39 H 3.861722 3.398268 2.149971 1.080156 2.141900 40 H 3.385277 3.861704 3.384773 2.137394 1.079779 41 H 8.269465 9.070570 8.693729 7.412134 6.417693 42 H 11.884629 12.889269 12.727539 11.523268 10.395307 43 H 10.986605 12.144450 12.254265 11.217580 9.957799 44 H 6.698507 7.871646 8.211723 7.460245 6.212901 45 H 5.303988 6.352477 6.576879 5.817396 4.654303 46 H 6.359608 7.334263 7.204695 6.049134 4.828576 47 H 6.744637 7.888464 8.032509 7.066351 5.764777 48 H 7.777032 8.864180 8.846623 7.727979 6.458025 26 27 28 29 30 26 C 0.000000 27 C 1.390739 0.000000 28 C 2.397488 1.382193 0.000000 29 C 2.816912 2.425197 1.381790 0.000000 30 C 2.437356 2.783618 2.376352 1.388257 0.000000 31 C 1.390147 2.373716 2.710846 2.386230 1.380286 32 H 5.129546 5.137561 5.704298 6.237185 6.224336 33 H 3.391564 4.315989 4.744912 4.448387 3.544313 34 H 3.180735 3.587387 4.968743 5.852003 5.613619 35 H 2.707361 3.933429 4.872259 4.948033 4.039788 36 H 7.234927 8.251483 9.524508 9.938801 9.118056 37 H 8.311198 9.135569 10.495480 11.121012 10.460965 38 H 10.023294 10.630367 12.012523 12.817472 12.326135 39 H 8.109215 8.174384 9.469138 10.587060 10.543268 40 H 5.856132 6.101116 7.447120 8.448909 8.279121 41 H 2.141627 1.078130 2.141698 3.396383 3.861650 42 H 3.896197 3.396462 2.140551 1.079519 2.158359 43 H 3.400684 3.862924 3.370678 2.159333 1.079868 44 H 2.902424 4.202463 5.181479 5.242595 4.267300 45 H 3.442568 4.431441 5.666580 6.123126 5.450036 46 H 3.355583 3.600446 4.705643 5.478310 5.322302 47 H 3.996837 4.605875 5.518574 5.914176 5.454873 48 H 2.665887 3.035725 3.791771 4.214339 3.953472 31 32 33 34 35 31 C 0.000000 32 H 5.691723 0.000000 33 H 2.913867 4.150752 0.000000 34 H 4.416259 5.413130 5.254919 0.000000 35 H 2.806194 6.996024 4.379588 3.485766 0.000000 36 H 7.768692 9.365660 8.014998 5.245476 5.202962 37 H 9.087100 9.405226 9.027031 5.680121 6.825213 38 H 10.976080 10.357979 10.823079 7.045993 8.935869 39 H 9.387513 8.432046 9.791978 4.974034 8.041932 40 H 7.079564 7.244162 7.761482 2.706868 5.588518 41 H 3.358776 5.078494 5.020347 3.148663 4.408021 42 H 3.376796 6.917952 5.222732 6.900996 5.945406 43 H 2.129223 6.895116 3.763178 6.531945 4.533470 44 H 2.974104 5.149016 2.536363 3.537210 2.445598 45 H 4.129202 4.682894 3.705374 2.401125 3.257575 46 H 4.353815 7.444626 6.384013 2.543236 3.054633 47 H 4.509161 8.582279 6.680152 3.827393 2.512421 48 H 3.205724 7.596680 5.765424 3.648768 2.477315 36 37 38 39 40 36 H 0.000000 37 H 2.273910 0.000000 38 H 4.692006 2.451505 0.000000 39 H 6.299332 4.942263 4.289226 0.000000 40 H 4.762305 4.283886 4.941792 2.467599 0.000000 41 H 8.166912 8.823408 10.119085 7.346860 5.422843 42 H 10.994030 12.199072 13.887686 11.567514 9.468906 43 H 9.618270 11.089821 13.056013 11.494560 9.192927 44 H 5.523288 6.697711 8.673147 8.005469 5.802277 45 H 4.835353 5.483531 7.196171 6.347075 4.308622 46 H 5.795449 6.801626 8.356619 6.272001 3.950652 47 H 5.420291 6.937189 8.815984 7.477112 5.105482 48 H 6.712981 8.069730 9.854373 7.980493 5.612564 41 42 43 44 45 41 H 0.000000 42 H 4.276695 0.000000 43 H 4.941036 2.517459 0.000000 44 H 4.662153 6.252262 4.718775 0.000000 45 H 4.476323 7.179894 6.116982 1.768260 0.000000 46 H 3.356487 6.429582 6.188336 4.648881 4.332493 47 H 4.710697 6.817570 6.084995 4.764052 4.908290 48 H 3.310717 5.102924 4.710583 4.427304 4.779841 46 47 48 46 H 0.000000 47 H 1.769687 0.000000 48 H 1.768636 1.767173 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388514 0.0703019 0.0657870 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.8838507623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.8439907627 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.030108 0.001755 0.002654 Rot= 1.000000 0.000110 -0.000334 0.000703 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2490 554. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3101 1661. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55970183 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000076479 0.000099910 0.000364256 2 9 -0.000030234 -0.000139700 -0.000029244 3 9 -0.000134109 0.000086274 0.000103246 4 8 -0.000189389 -0.000254270 0.000110805 5 7 -0.000888513 -0.000554412 -0.000015409 6 7 -0.000149592 0.000907521 -0.000428822 7 7 -0.000039270 -0.000503026 0.000282958 8 7 0.000251484 -0.000068686 -0.000205305 9 7 0.000303443 -0.000093467 0.000167029 10 6 0.001568445 -0.000018341 0.000222214 11 6 -0.000330749 0.000212231 -0.000193892 12 6 -0.000230351 0.000406473 0.000090949 13 6 0.000605288 -0.000311628 0.000233361 14 6 -0.000576988 -0.000110801 -0.000019629 15 6 -0.000017134 0.000040352 -0.000100978 16 6 0.000386898 -0.000244500 0.000138236 17 6 -0.000085890 -0.000048292 0.000127541 18 6 -0.000288588 0.000253048 -0.000116164 19 6 -0.000634784 0.000170079 -0.000339535 20 6 -0.000215628 0.000155369 -0.000063734 21 6 -0.000152371 -0.000009832 0.000446935 22 6 -0.000460006 0.000215020 0.000272314 23 6 0.000378714 -0.000092183 -0.000073159 24 6 0.000114218 0.000018654 -0.000396837 25 6 0.000522123 -0.000224281 -0.000120965 26 6 -0.000039813 0.000375562 0.000104393 27 6 0.000008846 0.000027253 -0.000084071 28 6 0.000407791 -0.000292708 -0.000413414 29 6 -0.000286709 0.000265420 0.000211109 30 6 0.000006843 0.000116243 -0.000125688 31 6 0.000099168 -0.000320984 -0.000163928 32 1 0.000138319 0.000027873 0.000014828 33 1 -0.000021915 -0.000143818 0.000160299 34 1 0.000041066 0.000342307 -0.000133363 35 1 0.000017636 -0.000162858 0.000023014 36 1 -0.000074551 -0.000024394 0.000052668 37 1 0.000054013 -0.000095885 0.000085922 38 1 -0.000144123 0.000057800 0.000025401 39 1 0.000048998 -0.000006479 -0.000155730 40 1 0.000076128 -0.000062975 0.000044542 41 1 -0.000055634 0.000001470 -0.000010949 42 1 0.000010578 -0.000006870 -0.000064164 43 1 0.000015559 -0.000018118 -0.000014523 44 1 0.000027307 -0.000227346 0.000174740 45 1 -0.000065490 0.000086766 -0.000083420 46 1 -0.000005775 -0.000000917 0.000025582 47 1 0.000123073 0.000175965 0.000001876 48 1 -0.000011855 -0.000004819 -0.000131296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568445 RMS 0.000270397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052174 RMS 0.000192110 Search for a local minimum. Step number 7 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.34D-05 DEPred=-4.87D-05 R= 6.86D-01 TightC=F SS= 1.41D+00 RLast= 9.42D-02 DXNew= 2.1213D-01 2.8253D-01 Trust test= 6.86D-01 RLast= 9.42D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00282 0.00311 0.00387 0.00783 0.01010 Eigenvalues --- 0.01122 0.01238 0.01391 0.01629 0.01731 Eigenvalues --- 0.01747 0.01824 0.01847 0.01972 0.02008 Eigenvalues --- 0.02117 0.02124 0.02178 0.02185 0.02193 Eigenvalues --- 0.02226 0.02228 0.02231 0.02256 0.02262 Eigenvalues --- 0.02263 0.02272 0.02282 0.02297 0.02301 Eigenvalues --- 0.02313 0.02317 0.02337 0.02400 0.02500 Eigenvalues --- 0.02548 0.02585 0.03524 0.04503 0.04982 Eigenvalues --- 0.05231 0.05464 0.05508 0.05634 0.05693 Eigenvalues --- 0.05948 0.07076 0.08137 0.09616 0.12832 Eigenvalues --- 0.15756 0.15849 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16014 0.16054 0.16184 0.17533 Eigenvalues --- 0.18872 0.19228 0.21169 0.21988 0.22280 Eigenvalues --- 0.22458 0.22910 0.23468 0.23530 0.23738 Eigenvalues --- 0.23929 0.24566 0.24590 0.24938 0.24995 Eigenvalues --- 0.24998 0.25000 0.25105 0.25610 0.25952 Eigenvalues --- 0.26531 0.29193 0.29524 0.30237 0.30759 Eigenvalues --- 0.31150 0.33422 0.34660 0.34885 0.34976 Eigenvalues --- 0.35045 0.35106 0.35233 0.35713 0.35837 Eigenvalues --- 0.35950 0.35992 0.36000 0.36016 0.36065 Eigenvalues --- 0.36219 0.36295 0.36390 0.36472 0.38028 Eigenvalues --- 0.38968 0.39629 0.41521 0.42176 0.42917 Eigenvalues --- 0.43637 0.44089 0.44759 0.46082 0.47067 Eigenvalues --- 0.47297 0.47432 0.47733 0.47832 0.48047 Eigenvalues --- 0.48409 0.48867 0.49869 0.51365 0.52706 Eigenvalues --- 0.53145 0.53899 0.54961 0.56478 0.60558 Eigenvalues --- 0.64336 0.67962 1.28709 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-3.00026339D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61630 0.20034 0.21667 -0.03558 -0.00616 RFO-DIIS coefs: -0.03996 0.04840 Iteration 1 RMS(Cart)= 0.01010286 RMS(Int)= 0.00002308 Iteration 2 RMS(Cart)= 0.00003813 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26976 0.00039 0.00085 0.00039 0.00124 3.27100 R2 3.23573 -0.00023 -0.00001 -0.00031 -0.00032 3.23540 R3 2.56229 -0.00005 0.00005 -0.00019 -0.00014 2.56216 R4 2.54059 -0.00019 -0.00037 0.00007 -0.00030 2.54029 R5 2.65611 -0.00017 -0.00038 0.00001 -0.00037 2.65575 R6 1.83888 -0.00029 -0.00048 -0.00005 -0.00053 1.83835 R7 2.54806 0.00062 -0.00007 0.00061 0.00053 2.54859 R8 2.53688 -0.00010 0.00034 -0.00037 -0.00003 2.53684 R9 2.72602 0.00012 -0.00021 0.00023 0.00002 2.72605 R10 2.49272 -0.00006 -0.00019 0.00002 -0.00017 2.49254 R11 2.56172 0.00015 0.00031 0.00011 0.00042 2.56214 R12 2.49177 0.00062 -0.00042 0.00072 0.00030 2.49207 R13 2.45991 -0.00014 -0.00022 -0.00005 -0.00026 2.45965 R14 2.60034 0.00015 0.00008 0.00014 0.00022 2.60056 R15 2.19065 0.00034 0.00005 0.00013 0.00019 2.19084 R16 2.03589 0.00014 -0.00006 0.00022 0.00016 2.03604 R17 2.03582 -0.00008 -0.00003 -0.00003 -0.00005 2.03576 R18 2.92425 0.00030 0.00035 0.00000 0.00036 2.92461 R19 2.05312 -0.00013 -0.00004 -0.00018 -0.00021 2.05291 R20 2.05505 -0.00012 -0.00012 -0.00012 -0.00024 2.05481 R21 2.94637 0.00040 0.00047 0.00056 0.00103 2.94740 R22 2.86515 0.00049 0.00019 0.00069 0.00088 2.86603 R23 2.88975 -0.00004 -0.00002 -0.00006 -0.00008 2.88967 R24 2.83341 0.00024 0.00001 0.00032 0.00033 2.83374 R25 2.05962 -0.00012 -0.00007 -0.00021 -0.00028 2.05935 R26 2.05677 0.00001 -0.00004 0.00003 -0.00001 2.05676 R27 2.05719 -0.00020 -0.00007 -0.00024 -0.00031 2.05688 R28 2.05667 0.00012 0.00006 0.00013 0.00019 2.05686 R29 2.58395 -0.00003 -0.00009 -0.00003 -0.00012 2.58383 R30 2.03345 0.00009 0.00004 0.00011 0.00015 2.03361 R31 2.77046 -0.00014 -0.00006 -0.00019 -0.00024 2.77022 R32 2.69761 -0.00035 -0.00015 -0.00038 -0.00053 2.69709 R33 2.64258 0.00038 0.00007 0.00035 0.00042 2.64300 R34 2.64122 0.00054 0.00015 0.00051 0.00066 2.64188 R35 2.61051 -0.00032 -0.00003 -0.00026 -0.00029 2.61022 R36 2.04225 -0.00005 0.00002 -0.00008 -0.00006 2.04219 R37 2.64204 0.00057 0.00018 0.00053 0.00071 2.64275 R38 2.04109 0.00005 0.00001 0.00005 0.00006 2.04115 R39 2.64037 0.00032 0.00012 0.00032 0.00044 2.64081 R40 2.61279 -0.00035 -0.00009 -0.00030 -0.00039 2.61240 R41 2.04120 0.00010 0.00003 0.00011 0.00014 2.04134 R42 2.04049 -0.00003 0.00000 -0.00003 -0.00003 2.04046 R43 2.62812 0.00026 0.00014 0.00028 0.00043 2.62854 R44 2.62700 -0.00011 -0.00015 -0.00005 -0.00020 2.62680 R45 2.61197 0.00028 0.00006 0.00021 0.00027 2.61224 R46 2.03737 -0.00004 0.00004 -0.00007 -0.00003 2.03734 R47 2.61120 0.00024 0.00023 0.00017 0.00040 2.61161 R48 2.62343 -0.00017 -0.00020 -0.00013 -0.00033 2.62310 R49 2.04000 0.00006 0.00005 0.00007 0.00011 2.04011 R50 2.60836 0.00006 0.00006 0.00008 0.00015 2.60851 R51 2.04066 -0.00002 -0.00002 -0.00003 -0.00005 2.04061 A1 1.56191 0.00011 -0.00012 0.00024 0.00012 1.56203 A2 1.85516 -0.00021 0.00028 -0.00078 -0.00050 1.85466 A3 1.91713 -0.00055 0.00008 -0.00111 -0.00103 1.91610 A4 2.12793 0.00009 -0.00110 0.00076 -0.00034 2.12760 A5 2.23538 0.00047 0.00102 0.00037 0.00139 2.23677 A6 1.78221 0.00103 -0.00024 0.00222 0.00198 1.78419 A7 1.78345 0.00073 -0.00020 0.00163 0.00143 1.78488 A8 1.95884 -0.00027 -0.00025 -0.00044 -0.00069 1.95816 A9 2.01431 -0.00105 0.00030 -0.00246 -0.00216 2.01215 A10 2.11970 0.00054 -0.00009 0.00129 0.00121 2.12091 A11 2.14915 0.00051 -0.00021 0.00116 0.00095 2.15010 A12 1.92765 -0.00015 0.00006 -0.00028 -0.00022 1.92743 A13 2.13965 -0.00012 -0.00039 -0.00046 -0.00086 2.13879 A14 2.21585 0.00027 0.00032 0.00074 0.00106 2.21691 A15 1.97232 -0.00012 0.00006 -0.00069 -0.00063 1.97169 A16 1.87522 0.00025 0.00142 0.00086 0.00229 1.87751 A17 1.88651 -0.00008 -0.00132 0.00009 -0.00123 1.88527 A18 1.93297 0.00001 0.00025 -0.00000 0.00025 1.93321 A19 1.89532 0.00003 -0.00012 0.00023 0.00010 1.89543 A20 1.89990 -0.00009 -0.00034 -0.00049 -0.00083 1.89907 A21 1.91255 -0.00013 0.00034 -0.00011 0.00022 1.91278 A22 1.92888 0.00008 -0.00017 0.00006 -0.00011 1.92877 A23 1.86709 0.00011 -0.00052 0.00080 0.00028 1.86736 A24 1.90057 0.00002 0.00029 -0.00037 -0.00008 1.90049 A25 1.94067 0.00011 0.00034 -0.00059 -0.00025 1.94042 A26 1.91416 -0.00018 -0.00029 0.00024 -0.00005 1.91411 A27 1.94340 -0.00019 -0.00039 -0.00033 -0.00072 1.94268 A28 1.91720 -0.00000 -0.00002 -0.00001 -0.00002 1.91718 A29 1.87791 0.00010 0.00029 0.00038 0.00067 1.87858 A30 1.91375 0.00023 0.00061 0.00058 0.00118 1.91493 A31 1.91250 -0.00005 -0.00013 -0.00041 -0.00054 1.91195 A32 1.89826 -0.00009 -0.00037 -0.00022 -0.00059 1.89767 A33 1.91813 -0.00001 -0.00001 0.00006 0.00005 1.91818 A34 1.92703 -0.00013 -0.00004 -0.00048 -0.00052 1.92651 A35 1.92857 0.00009 -0.00009 0.00030 0.00022 1.92879 A36 1.89822 0.00005 0.00018 0.00005 0.00023 1.89845 A37 1.89691 -0.00001 0.00004 0.00017 0.00021 1.89712 A38 1.89433 0.00000 -0.00008 -0.00010 -0.00018 1.89415 A39 1.98585 0.00000 0.00006 -0.00002 0.00003 1.98588 A40 2.15303 -0.00016 -0.00127 -0.00012 -0.00139 2.15164 A41 2.14423 0.00016 0.00123 0.00015 0.00138 2.14561 A42 1.92984 -0.00022 -0.00009 -0.00041 -0.00051 1.92934 A43 2.10563 0.00008 0.00052 0.00011 0.00063 2.10626 A44 2.24757 0.00013 -0.00043 0.00030 -0.00013 2.24744 A45 1.98828 0.00038 0.00040 0.00064 0.00103 1.98931 A46 2.08619 -0.00020 -0.00001 -0.00032 -0.00034 2.08586 A47 2.20868 -0.00018 -0.00039 -0.00031 -0.00071 2.20798 A48 2.11566 -0.00010 -0.00013 -0.00023 -0.00036 2.11530 A49 2.09211 -0.00011 -0.00010 -0.00018 -0.00028 2.09183 A50 2.07541 0.00021 0.00023 0.00041 0.00064 2.07605 A51 2.10855 -0.00013 -0.00013 -0.00024 -0.00038 2.10817 A52 2.09725 0.00019 -0.00012 0.00043 0.00032 2.09757 A53 2.07728 -0.00006 0.00025 -0.00018 0.00006 2.07734 A54 2.09028 -0.00014 -0.00010 -0.00029 -0.00039 2.08990 A55 2.10052 -0.00008 0.00001 -0.00033 -0.00032 2.10020 A56 2.09236 0.00022 0.00009 0.00061 0.00071 2.09306 A57 2.09438 -0.00019 -0.00016 -0.00034 -0.00050 2.09389 A58 2.09519 -0.00011 -0.00006 -0.00028 -0.00034 2.09485 A59 2.09361 0.00030 0.00021 0.00063 0.00084 2.09445 A60 2.09047 -0.00020 -0.00013 -0.00044 -0.00057 2.08990 A61 2.09217 0.00023 0.00010 0.00061 0.00071 2.09288 A62 2.10055 -0.00003 0.00003 -0.00017 -0.00014 2.10040 A63 2.10803 -0.00004 -0.00008 -0.00006 -0.00014 2.10789 A64 2.08154 0.00012 -0.00011 0.00037 0.00025 2.08179 A65 2.09360 -0.00009 0.00019 -0.00031 -0.00011 2.09348 A66 2.10285 0.00038 0.00006 0.00068 0.00074 2.10360 A67 2.13467 -0.00017 0.00013 -0.00028 -0.00015 2.13452 A68 2.04565 -0.00022 -0.00020 -0.00040 -0.00060 2.04505 A69 2.08872 0.00008 0.00019 0.00019 0.00038 2.08910 A70 2.09080 -0.00006 -0.00008 -0.00005 -0.00013 2.09067 A71 2.10367 -0.00002 -0.00011 -0.00014 -0.00025 2.10342 A72 2.06794 0.00008 0.00016 0.00005 0.00021 2.06815 A73 2.07430 0.00005 0.00008 0.00006 0.00014 2.07444 A74 2.14095 -0.00014 -0.00024 -0.00011 -0.00035 2.14060 A75 2.06223 0.00005 0.00014 0.00002 0.00016 2.06239 A76 2.10044 -0.00005 -0.00025 0.00002 -0.00023 2.10021 A77 2.12050 -0.00000 0.00012 -0.00004 0.00008 2.12058 A78 2.07804 -0.00003 -0.00008 -0.00007 -0.00015 2.07789 A79 2.12165 -0.00001 0.00013 -0.00006 0.00006 2.12171 A80 2.08349 0.00004 -0.00004 0.00013 0.00009 2.08358 A81 2.07408 -0.00018 0.00003 -0.00029 -0.00026 2.07382 A82 2.05819 -0.00007 -0.00024 -0.00008 -0.00032 2.05787 A83 2.15077 0.00025 0.00020 0.00036 0.00057 2.15133 A84 3.13972 0.00015 -0.00021 0.00367 0.00346 3.14318 A85 3.14389 -0.00016 -0.00086 -0.00209 -0.00295 3.14094 D1 0.00219 -0.00007 -0.00127 -0.00015 -0.00142 0.00077 D2 3.13053 -0.00002 -0.00047 0.00070 0.00023 3.13076 D3 0.00390 0.00007 0.00125 0.00024 0.00148 0.00538 D4 -3.12094 0.00004 0.00158 0.00017 0.00175 -3.11919 D5 1.25809 -0.00016 -0.00881 -0.00116 -0.00997 1.24812 D6 -0.83642 -0.00015 -0.00928 -0.00066 -0.00994 -0.84636 D7 -2.91939 -0.00004 -0.00852 -0.00146 -0.00998 -2.92938 D8 0.00739 -0.00004 -0.00021 -0.00036 -0.00057 0.00682 D9 3.07544 0.00002 -0.00012 -0.00004 -0.00016 3.07528 D10 -0.00897 0.00003 0.00010 0.00034 0.00044 -0.00853 D11 -3.14096 0.00006 0.00095 0.00075 0.00170 -3.13926 D12 -3.07126 -0.00000 0.00013 -0.00003 0.00010 -3.07116 D13 0.07994 0.00003 0.00097 0.00039 0.00136 0.08130 D14 -1.34765 0.00008 -0.00550 -0.00053 -0.00603 -1.35367 D15 2.79802 -0.00003 -0.00685 -0.00069 -0.00754 2.79048 D16 0.75034 -0.00001 -0.00651 -0.00062 -0.00713 0.74322 D17 1.70604 0.00009 -0.00547 -0.00020 -0.00567 1.70037 D18 -0.43148 -0.00002 -0.00682 -0.00036 -0.00718 -0.43866 D19 -2.47916 0.00000 -0.00648 -0.00029 -0.00677 -2.48593 D20 -0.00372 0.00004 0.00025 0.00030 0.00055 -0.00317 D21 3.13029 -0.00000 0.00019 -0.00018 0.00000 3.13029 D22 -0.00139 -0.00003 -0.00019 -0.00011 -0.00031 -0.00170 D23 -3.13525 0.00002 -0.00013 0.00038 0.00025 -3.13500 D24 0.00612 0.00000 0.00005 -0.00013 -0.00008 0.00604 D25 3.13759 -0.00003 -0.00085 -0.00058 -0.00143 3.13616 D26 -0.00767 0.00005 0.00093 0.00001 0.00094 -0.00672 D27 -3.13608 0.00000 0.00015 -0.00082 -0.00067 -3.13676 D28 0.01087 0.00001 0.00007 0.00018 0.00025 0.01111 D29 -3.13888 -0.00002 -0.00071 -0.00013 -0.00083 -3.13972 D30 1.25875 -0.00015 -0.00871 0.00045 -0.00826 1.25049 D31 -2.91271 -0.00012 -0.00853 0.00022 -0.00831 -2.92102 D32 -0.80167 -0.00027 -0.00849 -0.00010 -0.00858 -0.81025 D33 -2.91950 0.00010 -0.00666 0.00108 -0.00557 -2.92507 D34 -0.80777 0.00012 -0.00648 0.00085 -0.00562 -0.81340 D35 1.30327 -0.00002 -0.00643 0.00053 -0.00590 1.29737 D36 -0.83419 0.00000 -0.00701 0.00063 -0.00638 -0.84057 D37 1.27753 0.00003 -0.00683 0.00040 -0.00643 1.27111 D38 -2.89461 -0.00012 -0.00678 0.00008 -0.00671 -2.90131 D39 -0.98192 -0.00016 -0.00049 -0.00072 -0.00120 -0.98312 D40 1.14152 0.00001 0.00001 -0.00021 -0.00020 1.14131 D41 -3.07793 -0.00004 -0.00028 -0.00026 -0.00054 -3.07847 D42 -3.08361 -0.00006 -0.00098 -0.00038 -0.00136 -3.08496 D43 -0.96017 0.00011 -0.00049 0.00013 -0.00036 -0.96053 D44 1.10357 0.00006 -0.00077 0.00008 -0.00069 1.10287 D45 1.07236 -0.00009 -0.00140 0.00044 -0.00096 1.07140 D46 -3.08739 0.00007 -0.00090 0.00094 0.00004 -3.08735 D47 -1.02365 0.00003 -0.00119 0.00090 -0.00030 -1.02394 D48 0.09238 -0.00006 -0.00454 -0.00008 -0.00462 0.08776 D49 -3.05408 -0.00015 -0.00569 -0.00095 -0.00664 -3.06072 D50 2.18008 -0.00009 -0.00426 -0.00006 -0.00432 2.17575 D51 -0.96638 -0.00018 -0.00542 -0.00093 -0.00634 -0.97272 D52 -2.00006 -0.00011 -0.00387 -0.00075 -0.00462 -2.00469 D53 1.13667 -0.00021 -0.00503 -0.00162 -0.00664 1.13002 D54 1.01591 0.00005 0.00081 0.00087 0.00167 1.01759 D55 3.10990 0.00003 0.00100 0.00066 0.00166 3.11156 D56 -1.07743 0.00001 0.00082 0.00042 0.00124 -1.07619 D57 -1.10953 0.00002 0.00067 0.00070 0.00137 -1.10815 D58 0.98446 0.00000 0.00087 0.00050 0.00137 0.98583 D59 3.08032 -0.00002 0.00069 0.00026 0.00095 3.08126 D60 3.09137 0.00002 0.00084 0.00087 0.00171 3.09308 D61 -1.09783 -0.00000 0.00104 0.00067 0.00170 -1.09613 D62 0.99803 -0.00002 0.00086 0.00042 0.00128 0.99931 D63 2.30225 -0.00001 0.00307 -0.00070 0.00238 2.30463 D64 -0.85377 0.00005 0.00394 0.00022 0.00416 -0.84961 D65 -1.83987 -0.00009 0.00297 -0.00074 0.00224 -1.83763 D66 1.28729 -0.00004 0.00384 0.00018 0.00402 1.29131 D67 0.25114 -0.00007 0.00295 -0.00102 0.00193 0.25307 D68 -2.90488 -0.00002 0.00381 -0.00011 0.00371 -2.90117 D69 -0.00903 -0.00006 -0.00102 -0.00029 -0.00131 -0.01034 D70 3.14139 -0.00003 -0.00018 0.00005 -0.00014 3.14125 D71 3.11407 -0.00003 -0.00138 -0.00021 -0.00159 3.11248 D72 -0.01869 0.00001 -0.00054 0.00012 -0.00042 -0.01911 D73 2.92669 0.00009 -0.00711 0.00183 -0.00529 2.92140 D74 -0.21357 0.00007 -0.00739 0.00166 -0.00572 -0.21929 D75 -0.22418 0.00005 -0.00799 0.00148 -0.00651 -0.23069 D76 2.91874 0.00004 -0.00826 0.00132 -0.00694 2.91180 D77 3.13695 -0.00001 -0.00088 -0.00008 -0.00096 3.13599 D78 -0.02018 0.00001 -0.00125 0.00037 -0.00088 -0.02106 D79 -0.00597 0.00000 -0.00061 0.00009 -0.00052 -0.00649 D80 3.12009 0.00003 -0.00098 0.00054 -0.00045 3.11965 D81 -3.13979 0.00001 0.00080 -0.00002 0.00079 -3.13901 D82 -0.00507 0.00000 0.00062 -0.00005 0.00058 -0.00450 D83 0.00310 -0.00001 0.00054 -0.00018 0.00036 0.00346 D84 3.13782 -0.00001 0.00036 -0.00021 0.00015 3.13797 D85 0.00495 -0.00000 0.00022 0.00004 0.00027 0.00522 D86 3.13825 0.00002 0.00010 0.00026 0.00035 3.13860 D87 -3.12128 -0.00003 0.00060 -0.00041 0.00019 -3.12110 D88 0.01201 -0.00001 0.00047 -0.00019 0.00027 0.01229 D89 3.13737 0.00002 0.00027 0.00017 0.00044 3.13781 D90 -0.00103 0.00000 0.00024 -0.00008 0.00016 -0.00087 D91 0.00404 0.00000 0.00040 -0.00004 0.00036 0.00440 D92 -3.13437 -0.00001 0.00037 -0.00029 0.00007 -3.13429 D93 -3.14019 -0.00002 -0.00034 -0.00026 -0.00060 -3.14079 D94 0.00389 -0.00001 -0.00020 -0.00006 -0.00026 0.00364 D95 -0.00179 -0.00000 -0.00031 -0.00001 -0.00032 -0.00211 D96 -3.14089 0.00001 -0.00016 0.00019 0.00002 -3.14087 D97 0.00072 0.00001 -0.00008 0.00014 0.00005 0.00078 D98 -3.13395 0.00001 0.00010 0.00017 0.00027 -3.13368 D99 3.13981 -0.00000 -0.00023 -0.00005 -0.00029 3.13952 D100 0.00514 -0.00000 -0.00005 -0.00003 -0.00007 0.00507 D101 3.13426 -0.00001 -0.00053 -0.00033 -0.00086 3.13340 D102 -0.00917 -0.00002 -0.00065 0.00013 -0.00052 -0.00969 D103 -0.00271 0.00007 0.00057 0.00049 0.00106 -0.00165 D104 3.13705 0.00006 0.00045 0.00095 0.00140 3.13845 D105 0.02692 -0.00005 0.00103 0.00048 0.00152 0.02844 D106 -3.13369 -0.00000 0.00048 -0.00006 0.00042 -3.13327 D107 -3.11938 -0.00013 -0.00009 -0.00035 -0.00044 -3.11982 D108 0.00319 -0.00009 -0.00064 -0.00089 -0.00154 0.00166 D109 -3.14141 -0.00003 -0.00016 -0.00025 -0.00041 3.14137 D110 -0.00162 -0.00000 -0.00021 0.00028 0.00008 -0.00154 D111 0.00203 -0.00002 -0.00003 -0.00072 -0.00075 0.00128 D112 -3.14136 0.00001 -0.00008 -0.00018 -0.00027 3.14156 D113 -3.13788 -0.00003 -0.00017 -0.00014 -0.00032 -3.13820 D114 -0.00169 0.00003 0.00004 0.00047 0.00050 -0.00118 D115 0.00552 -0.00005 -0.00012 -0.00068 -0.00080 0.00471 D116 -3.14147 0.00000 0.00009 -0.00007 0.00002 -3.14145 D117 -0.00495 0.00004 0.00007 0.00029 0.00036 -0.00459 D118 3.13338 0.00007 0.00016 0.00055 0.00071 3.13409 D119 -3.14108 -0.00002 -0.00014 -0.00033 -0.00047 -3.14155 D120 -0.00275 0.00001 -0.00005 -0.00007 -0.00012 -0.00287 D121 3.12343 0.00008 -0.00023 -0.00003 -0.00026 3.12317 D122 0.00069 0.00004 0.00032 0.00051 0.00083 0.00152 D123 -0.01498 0.00005 -0.00031 -0.00029 -0.00060 -0.01558 D124 -3.13772 0.00001 0.00023 0.00025 0.00049 -3.13723 Item Value Threshold Converged? Maximum Force 0.001052 0.000002 NO RMS Force 0.000192 0.000001 NO Maximum Displacement 0.058027 0.000006 NO RMS Displacement 0.010107 0.000004 NO Predicted change in Energy=-1.495321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.904432 8.093870 6.704085 2 9 0 -1.697200 11.031334 3.031038 3 9 0 2.326160 9.166789 -0.069104 4 8 0 1.179816 8.322168 4.498360 5 7 0 1.074108 11.293665 4.982884 6 7 0 2.358726 11.084080 5.336019 7 7 0 2.150439 13.031518 4.209106 8 7 0 -0.478450 7.328907 6.512152 9 7 0 3.576696 4.006206 12.023718 10 6 0 2.959697 12.153504 4.851334 11 6 0 0.970828 12.450605 4.309854 12 6 0 0.043372 10.318269 5.242053 13 6 0 0.064143 9.137374 4.241933 14 6 0 -1.256030 8.321368 4.396621 15 6 0 -1.258958 7.091726 3.487631 16 6 0 -1.427032 7.895577 5.824246 17 6 0 -2.171695 7.365228 8.069174 18 6 0 -0.876193 7.025322 7.794122 19 6 0 2.819630 4.517885 11.310198 20 6 0 0.070424 6.383128 8.710895 21 6 0 -0.195088 6.294184 10.081194 22 6 0 0.699828 5.681384 10.936475 23 6 0 1.889335 5.148032 10.430158 24 6 0 2.168325 5.235252 9.063614 25 6 0 1.263535 5.847702 8.216649 26 6 0 0.194802 9.631064 2.813862 27 6 0 1.224410 9.172023 1.999018 28 6 0 1.321574 9.626070 0.696998 29 6 0 0.428002 10.529668 0.153885 30 6 0 -0.601392 10.997688 0.958921 31 6 0 -0.695878 10.542441 2.258623 32 1 0 4.019115 12.307781 4.972504 33 1 0 0.031778 12.819519 3.932205 34 1 0 0.992278 7.858231 5.332600 35 1 0 -2.083145 8.977111 4.125590 36 1 0 -2.729391 7.215479 8.977261 37 1 0 -1.101709 6.719268 10.487654 38 1 0 0.488602 5.619258 11.993928 39 1 0 3.087265 4.822182 8.673977 40 1 0 1.472355 5.910436 7.159128 41 1 0 1.940942 8.466425 2.387663 42 1 0 0.539189 10.859206 -0.868139 43 1 0 -1.326042 11.709761 0.593001 44 1 0 -0.912120 10.834128 5.209105 45 1 0 0.195735 9.926258 6.244780 46 1 0 -0.406336 6.456645 3.720670 47 1 0 -2.172645 6.517506 3.629673 48 1 0 -1.196730 7.389784 2.442642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.855654 0.000000 3 F 8.624752 5.410623 0.000000 4 O 4.647410 4.215429 4.784268 0.000000 5 N 5.387949 3.399804 5.622618 3.012596 0.000000 6 N 6.205948 4.665432 5.735192 3.117637 1.348656 7 N 7.493798 4.493652 5.768024 4.817028 2.185716 8 N 2.550960 5.226038 7.386243 2.791374 4.524202 9 N 9.328050 12.571185 13.207263 9.000198 10.437593 10 C 7.368943 5.124396 5.790730 4.239305 2.076554 11 C 6.303263 3.281475 5.638763 4.138019 1.342440 12 C 3.971780 2.902867 5.894525 2.414333 1.442561 13 C 3.995439 2.855815 4.868535 1.405362 2.493718 14 C 2.844886 3.066490 5.787013 2.437970 3.822015 15 C 3.749327 3.990118 5.459791 2.912590 5.033415 16 C 1.730938 4.208084 7.101691 2.955607 4.302394 17 C 1.712101 6.248863 9.471425 4.989897 5.957603 18 C 2.538450 6.277671 8.756213 4.095244 5.470419 19 C 8.171219 11.461730 12.302209 7.972621 9.433607 20 C 3.975385 7.549244 9.482906 4.768236 6.246505 21 C 4.688739 8.625638 10.846064 6.096812 7.252478 22 C 6.060025 9.841932 11.658292 6.975202 8.190423 23 C 6.748465 10.110561 11.250588 6.764967 8.252648 24 C 6.282670 9.215684 9.944267 5.598905 7.386071 25 C 4.970419 7.907373 8.988839 4.467176 6.336532 26 C 5.205963 2.363809 3.615209 2.349680 2.870902 27 C 6.351961 3.613573 2.343291 2.640257 3.664343 28 C 7.502790 4.066388 1.344264 4.021270 4.605533 29 C 7.742309 3.611947 2.347375 4.930796 4.931569 30 C 6.836890 2.344270 3.602719 4.781082 4.368888 31 C 5.534921 1.355835 4.055052 3.669369 3.334485 32 H 8.287999 6.170484 6.176549 4.916457 3.114740 33 H 6.215819 2.645576 5.883630 4.675970 2.125702 34 H 4.137735 4.753848 5.715765 0.972812 3.454158 35 H 2.846623 2.359413 6.088794 3.348854 4.008693 36 H 2.443264 7.140289 10.545280 6.047083 6.859537 37 H 4.410752 8.634213 11.365992 6.606533 7.480760 38 H 6.754170 10.695872 12.707413 7.997939 9.038608 39 H 7.105269 9.658542 9.792669 5.772697 7.717322 40 H 4.912302 7.301425 7.973716 3.603014 5.820120 41 H 6.499842 4.497640 2.583526 2.248370 3.934445 42 H 8.766082 4.498294 2.587663 5.970451 5.891466 43 H 7.274018 2.557743 4.499297 5.745167 5.020451 44 H 3.703146 2.323621 6.412953 3.345339 2.051207 45 H 3.630378 3.890056 6.706761 2.567392 2.057601 46 H 4.221582 4.803093 5.401278 2.569213 5.213603 47 H 3.531636 4.578106 6.398351 3.905178 5.931634 48 H 4.644554 3.722575 4.677325 3.277696 5.181681 6 7 8 9 10 6 N 0.000000 7 N 2.259608 0.000000 8 N 4.851204 6.688412 0.000000 9 N 9.813515 12.023254 7.606702 0.000000 10 C 1.318997 1.355826 6.152716 10.872086 0.000000 11 C 2.201514 1.318746 5.760409 11.730393 2.082563 12 C 2.440525 3.587260 3.289641 9.915519 3.467810 13 C 3.201843 4.417926 2.952770 9.961079 4.225239 14 C 4.645590 5.815901 2.462738 10.007421 5.715276 15 C 5.695881 6.886628 3.132598 10.284394 6.728917 16 C 4.973618 6.464122 1.301590 8.865549 6.190306 17 C 6.467202 8.104801 2.300590 7.743736 7.720962 18 C 5.742864 7.621498 1.376158 6.843447 7.047858 19 C 8.889216 11.106542 6.465325 1.159343 10.001961 20 C 6.222947 8.294194 2.455653 5.377593 7.519398 21 C 7.209838 9.239837 3.726796 4.820228 8.463790 22 C 7.956517 10.069073 4.865933 3.502098 9.166476 23 C 7.836278 10.045845 5.070838 2.586579 9.019179 24 C 6.938301 9.184135 4.230694 3.500897 8.138291 25 C 6.075947 8.273706 2.851980 4.820332 7.346118 26 C 3.626996 4.163450 4.408009 11.309186 4.261296 27 C 4.009764 4.542876 5.163834 11.520136 4.476176 28 C 4.972122 4.961754 6.506386 12.843794 5.131265 29 C 5.557839 5.066642 7.175937 13.905494 5.577844 30 C 5.284765 4.719401 6.656834 13.739249 5.400754 31 C 4.369708 4.254576 5.335409 12.503374 4.762448 32 H 2.094392 2.144416 6.883880 10.900986 1.077427 33 H 3.224457 2.147171 6.087962 12.478522 3.140237 34 H 3.503327 5.419085 1.958205 8.141767 4.748866 35 H 5.063069 5.862459 3.314709 10.914400 6.003868 36 H 7.356198 8.965174 3.340115 7.703705 8.589126 37 H 7.587195 9.478456 4.069979 5.622070 8.820093 38 H 8.814158 10.876890 5.823054 3.484128 9.990962 39 H 7.133309 9.391800 4.865335 3.482259 8.269048 40 H 5.556615 7.737715 2.497254 5.631925 6.820117 41 H 3.964778 4.919514 4.915161 10.743500 4.549955 42 H 6.469379 5.752695 8.244228 14.912748 6.344009 43 H 6.038643 5.187407 7.412600 14.630205 6.057877 44 H 3.282836 3.899716 3.764648 10.639969 4.106059 45 H 2.616281 4.196126 2.696711 8.937228 3.813371 46 H 5.627439 7.071395 2.925476 9.529418 6.712881 47 H 6.655715 7.839461 3.440545 10.479578 7.719965 48 H 5.887335 6.793607 4.132861 11.226362 6.765405 11 12 13 14 15 11 C 0.000000 12 C 2.505200 0.000000 13 C 3.435723 1.547638 0.000000 14 C 4.692230 2.528006 1.559696 0.000000 15 C 5.862216 3.896747 2.550342 1.529147 0.000000 16 C 5.365762 2.893177 2.503872 1.499551 2.476730 17 C 7.061798 4.649686 4.773599 3.903882 4.679576 18 C 6.707109 4.266399 4.238283 3.656094 4.323978 19 C 10.740155 8.841632 8.882159 8.881162 9.189782 20 C 7.549448 5.245849 5.249527 4.912150 5.436162 21 C 8.518759 6.298207 6.499838 6.127760 6.726289 22 C 9.476703 7.372793 7.560744 7.318783 7.830145 23 C 9.572322 7.553500 7.585532 7.507792 7.866916 24 C 8.723162 6.704985 6.550019 6.559813 6.803260 25 C 7.677699 5.506632 5.297061 5.201908 5.502197 26 C 3.284817 2.528101 1.516637 2.515023 3.002602 27 C 4.019124 3.636757 2.525488 3.553124 3.565210 28 C 4.599321 4.771841 3.792957 4.693985 4.568334 29 C 4.610502 5.107061 4.333937 5.070834 5.077316 30 C 3.976380 4.384353 3.831693 4.405567 4.699288 31 C 3.259839 3.081818 2.546638 3.133365 3.706070 32 H 3.122748 4.453914 5.121232 6.637039 7.567703 33 H 1.077280 2.823488 3.695290 4.701861 5.888230 34 H 4.704931 2.638259 1.920208 2.479000 3.009901 35 H 4.628808 2.750866 2.156401 1.089760 2.154287 36 H 7.929871 5.591717 5.824160 4.937211 5.684499 37 H 8.678067 6.463772 6.798196 6.300097 7.011688 38 H 10.292951 8.238128 8.523539 8.250104 8.807906 39 H 9.039785 7.158936 6.884995 7.028818 7.137133 40 H 7.151482 5.014595 4.572331 4.570352 4.726035 41 H 4.528755 3.895849 2.722290 3.778569 3.652271 42 H 5.434195 6.154096 5.413244 6.114011 6.033239 43 H 4.431643 5.042344 4.675949 5.094471 5.450654 44 H 2.639535 1.086351 2.183456 2.663150 4.133925 45 H 3.273688 1.087359 2.156629 2.845872 4.213380 46 H 6.178290 4.174803 2.771168 2.157795 1.088393 47 H 6.748758 4.685755 3.498827 2.163865 1.088452 48 H 5.813492 4.236812 2.807369 2.165501 1.088445 16 17 18 19 20 16 C 0.000000 17 C 2.423942 0.000000 18 C 2.222877 1.367302 0.000000 19 C 7.716127 6.597342 5.684112 0.000000 20 C 3.586450 2.530498 1.465936 4.218251 0.000000 21 C 4.712086 3.017007 2.495829 3.708667 1.398616 22 C 5.963310 4.393448 3.763561 2.446826 2.416981 23 C 6.305690 5.194436 4.256882 1.427237 2.791015 24 C 5.522448 4.935735 3.753005 2.446621 2.417276 25 C 4.142045 3.758382 2.478659 3.709432 1.398025 26 C 3.834667 6.192950 5.721880 10.257780 6.733465 27 C 4.826161 7.186434 6.527181 10.531087 7.359274 28 C 6.069441 8.465419 7.871673 11.873405 8.735250 29 C 6.521700 8.912009 8.506149 12.896694 9.515465 30 C 5.828907 8.137341 7.910448 12.682278 9.046469 31 C 4.500461 6.784926 6.560823 11.427383 7.714851 32 H 7.060703 8.505546 7.734982 10.113734 8.041719 33 H 5.472947 7.191599 7.022217 11.450940 8.016514 34 H 2.469043 4.212198 3.200627 7.087228 3.799819 35 H 2.117931 4.261205 4.327163 9.774482 5.691364 36 H 3.478531 1.076138 2.206881 6.596305 2.933040 37 H 4.820468 2.722348 2.720228 4.571604 2.154937 38 H 6.849544 5.052651 4.634442 2.667246 3.396568 39 H 6.160000 5.872778 4.619195 2.667187 3.396947 40 H 3.758875 4.027866 2.676166 4.581019 2.144023 41 H 4.845536 7.099717 6.264409 9.796667 6.915362 42 H 7.578729 9.971577 9.577930 13.918501 10.583615 43 H 6.474884 8.688110 8.602469 13.556105 9.809350 44 H 3.046082 4.669025 4.603326 9.541709 5.747985 45 H 2.633228 3.935990 3.459035 7.860902 4.318703 46 H 2.745428 4.780324 4.139706 8.471516 5.013487 47 H 2.696511 4.519713 4.391048 9.376127 5.555919 48 H 3.426968 5.710431 5.373445 10.149507 6.473796 21 22 23 24 25 21 C 0.000000 22 C 1.381269 0.000000 23 C 2.404217 1.398481 0.000000 24 C 2.782540 2.421389 1.397456 0.000000 25 C 2.409036 2.782603 2.404326 1.382422 0.000000 26 C 8.006304 9.046096 8.998721 7.891601 6.681776 27 C 8.695890 9.609260 9.365829 8.142338 7.050644 28 C 10.072977 10.990632 10.728913 9.486650 8.415735 29 C 10.811060 11.825564 11.691846 10.509178 9.360934 30 C 10.271509 11.380151 11.407301 10.322938 9.092575 31 C 8.915778 10.044052 10.127041 9.092735 7.834409 32 H 8.945478 9.512925 9.251159 8.377546 7.736299 33 H 8.968920 10.022926 10.223777 9.403048 8.275260 34 H 5.138602 6.018937 5.842515 4.709944 3.526123 35 H 6.799417 8.061942 8.377948 7.514026 6.142494 36 H 2.913785 4.236922 5.264777 5.283596 4.288683 37 H 1.080679 2.127012 3.379117 3.863071 3.392855 38 H 2.140446 1.080131 2.151623 3.399363 3.862711 39 H 3.862757 3.399556 2.150671 1.080229 2.141689 40 H 3.386163 3.862332 3.384489 2.137128 1.079765 41 H 8.274761 9.076287 8.700351 7.420277 6.426015 42 H 11.885558 12.891259 12.731532 11.529209 10.400636 43 H 10.983321 12.142196 12.254166 11.219677 9.959401 44 H 6.697946 7.870954 8.212139 7.462828 6.216369 45 H 5.297432 6.347052 6.573972 5.817429 4.654362 46 H 6.366104 7.341148 7.211088 6.055388 4.834574 47 H 6.751499 7.895540 8.038765 7.072193 5.770297 48 H 7.781459 8.869090 8.851534 7.733232 6.462977 26 27 28 29 30 26 C 0.000000 27 C 1.390964 0.000000 28 C 2.398073 1.382337 0.000000 29 C 2.817330 2.425279 1.382003 0.000000 30 C 2.437702 2.783595 2.376497 1.388083 0.000000 31 C 1.390040 2.373383 2.710816 2.386040 1.380363 32 H 5.142949 5.146356 5.722610 6.267126 6.258936 33 H 3.382827 4.296953 4.725279 4.435776 3.544064 34 H 3.181658 3.590641 4.972172 5.854406 5.614717 35 H 2.708750 3.937031 4.875295 4.948811 4.038083 36 H 7.236950 8.255694 9.528065 9.940067 9.117416 37 H 8.309427 9.136945 10.496606 11.119619 10.457148 38 H 10.022700 10.633051 12.015365 12.818050 12.324243 39 H 8.113731 8.182079 9.477721 10.594292 10.548230 40 H 5.861446 6.109514 7.455722 8.455850 8.283907 41 H 2.141736 1.078115 2.141668 3.396428 3.861613 42 H 3.896674 3.396572 2.140655 1.079580 2.158298 43 H 3.400908 3.862875 3.370824 2.159193 1.079845 44 H 2.899970 4.199048 5.177634 5.238689 4.264665 45 H 3.443594 4.433230 5.668819 6.125116 5.451943 46 H 3.355682 3.605093 4.708876 5.477918 5.318493 47 H 3.995571 4.609282 5.520264 5.911168 5.447364 48 H 2.664113 3.038930 3.793429 4.211535 3.946242 31 32 33 34 35 31 C 0.000000 32 H 5.719505 0.000000 33 H 2.918123 4.152464 0.000000 34 H 4.416356 5.393506 5.243858 0.000000 35 H 2.803629 7.003442 4.390261 3.488122 0.000000 36 H 7.768137 9.354782 8.030063 5.248572 5.201893 37 H 9.082858 9.373963 9.026171 5.679489 6.821798 38 H 10.973463 10.319944 10.818679 7.045564 8.933073 39 H 9.390970 8.402585 9.786613 4.977083 8.042661 40 H 7.083196 7.224495 7.760394 2.713039 5.590030 41 H 3.358469 5.075059 4.997994 3.153175 4.412988 42 H 3.376739 6.951358 5.209952 6.903645 5.946112 43 H 2.129328 6.936021 3.771674 6.532434 4.529875 44 H 2.972740 5.152156 2.542281 3.535244 2.448227 45 H 4.130872 4.680659 3.707538 2.396517 3.253481 46 H 4.349155 7.442278 6.381446 2.553210 3.054242 47 H 4.501191 8.583028 6.683291 3.835915 2.510697 48 H 3.197493 7.602101 5.762816 3.655551 2.477428 36 37 38 39 40 36 H 0.000000 37 H 2.275272 0.000000 38 H 4.690808 2.451117 0.000000 39 H 6.297090 4.943264 4.290740 0.000000 40 H 4.760612 4.284752 4.942453 2.467184 0.000000 41 H 8.173107 8.827238 10.124029 7.356107 5.433188 42 H 10.995102 12.197773 13.888570 11.575419 9.476188 43 H 9.615809 11.084201 13.052521 11.498617 9.196587 44 H 5.531374 6.695603 8.671258 8.008989 5.807844 45 H 4.834371 5.474498 7.189487 6.349294 4.311916 46 H 5.796910 6.807685 8.363547 6.277895 3.956111 47 H 5.421608 6.944028 8.823256 7.482365 5.109953 48 H 6.714215 8.073465 9.859116 7.985908 5.617626 41 42 43 44 45 41 H 0.000000 42 H 4.276747 0.000000 43 H 4.940974 2.517431 0.000000 44 H 4.659024 6.248185 4.716617 0.000000 45 H 4.478192 7.182059 6.118766 1.767539 0.000000 46 H 3.365388 6.429131 6.182507 4.651194 4.332647 47 H 4.718312 6.814302 6.074341 4.766209 4.905874 48 H 3.317705 5.100154 4.701073 4.426942 4.777961 46 47 48 46 H 0.000000 47 H 1.769698 0.000000 48 H 1.768849 1.767009 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387035 0.0703784 0.0657693 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.5196593057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4798098638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.008791 -0.000260 -0.001157 Rot= 1.000000 -0.000039 0.000077 -0.000228 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1467. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1301 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1467. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2730 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55971984 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 -0.000028065 0.000015634 0.000121337 2 9 0.000014663 0.000011865 -0.000024483 3 9 -0.000090256 0.000045477 0.000064154 4 8 -0.000130074 -0.000043244 -0.000042455 5 7 -0.000182593 -0.000246661 -0.000009929 6 7 -0.000043656 0.000200281 -0.000104525 7 7 -0.000110946 -0.000127234 0.000040577 8 7 0.000073248 -0.000082232 -0.000076547 9 7 0.000032412 -0.000073449 0.000127299 10 6 0.000340383 -0.000036595 0.000083783 11 6 0.000004605 0.000128728 -0.000093441 12 6 -0.000009985 0.000187139 0.000037738 13 6 0.000307041 -0.000158543 0.000117451 14 6 -0.000264215 -0.000045610 0.000007387 15 6 0.000011512 0.000015232 -0.000031323 16 6 0.000100239 -0.000036622 0.000035760 17 6 0.000003869 0.000044915 0.000063197 18 6 -0.000104112 0.000063031 -0.000032170 19 6 -0.000077171 0.000129008 -0.000271779 20 6 -0.000088270 0.000067476 -0.000034357 21 6 -0.000058465 -0.000026088 0.000163152 22 6 -0.000192160 0.000094072 0.000073802 23 6 0.000076593 -0.000075568 0.000058200 24 6 0.000044276 -0.000007931 -0.000139112 25 6 0.000215205 -0.000053923 -0.000028379 26 6 -0.000008927 0.000131110 0.000053490 27 6 0.000001870 0.000031515 -0.000004838 28 6 0.000214196 -0.000129856 -0.000194534 29 6 -0.000118299 0.000094145 0.000096552 30 6 0.000000905 0.000049702 -0.000047148 31 6 0.000011425 -0.000117199 -0.000054284 32 1 0.000028951 -0.000003056 0.000004048 33 1 0.000026856 0.000010044 0.000080299 34 1 0.000007564 0.000105024 -0.000050588 35 1 0.000006809 -0.000120913 0.000024799 36 1 -0.000034964 0.000017438 0.000008148 37 1 0.000024326 -0.000060862 0.000040290 38 1 -0.000052912 0.000017582 0.000008133 39 1 0.000016792 -0.000006358 -0.000057726 40 1 0.000027284 -0.000030094 0.000023511 41 1 -0.000017886 -0.000008020 0.000008380 42 1 0.000009736 -0.000002860 -0.000025415 43 1 0.000007814 -0.000005336 -0.000002640 44 1 0.000009938 -0.000076078 0.000029013 45 1 -0.000046109 0.000040923 -0.000007171 46 1 -0.000001039 0.000002016 0.000009037 47 1 0.000044852 0.000068503 0.000000319 48 1 -0.000003259 0.000003470 -0.000047010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340383 RMS 0.000092233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000218897 RMS 0.000058750 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= -1.80D-05 DEPred=-1.50D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 3.5676D-01 1.1787D-01 Trust test= 1.20D+00 RLast= 3.93D-02 DXMaxT set to 2.12D-01 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00278 0.00311 0.00386 0.00755 0.01004 Eigenvalues --- 0.01054 0.01232 0.01338 0.01641 0.01733 Eigenvalues --- 0.01742 0.01814 0.01847 0.01975 0.02060 Eigenvalues --- 0.02116 0.02123 0.02184 0.02192 0.02222 Eigenvalues --- 0.02226 0.02227 0.02243 0.02256 0.02262 Eigenvalues --- 0.02265 0.02281 0.02292 0.02297 0.02300 Eigenvalues --- 0.02316 0.02317 0.02388 0.02492 0.02545 Eigenvalues --- 0.02579 0.02695 0.03686 0.04506 0.04977 Eigenvalues --- 0.05075 0.05442 0.05591 0.05637 0.05696 Eigenvalues --- 0.05943 0.07083 0.08062 0.09613 0.12805 Eigenvalues --- 0.15796 0.15849 0.15993 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16019 0.16055 0.16152 0.17236 Eigenvalues --- 0.18823 0.19194 0.21085 0.21996 0.22380 Eigenvalues --- 0.22502 0.22953 0.23373 0.23532 0.23729 Eigenvalues --- 0.23937 0.24472 0.24577 0.24872 0.24997 Eigenvalues --- 0.24998 0.25000 0.25031 0.25628 0.25854 Eigenvalues --- 0.26739 0.28708 0.29513 0.30208 0.30875 Eigenvalues --- 0.31141 0.33505 0.34855 0.34934 0.34979 Eigenvalues --- 0.35042 0.35097 0.35237 0.35316 0.35837 Eigenvalues --- 0.35948 0.35950 0.35995 0.36009 0.36039 Eigenvalues --- 0.36219 0.36274 0.36356 0.36476 0.37527 Eigenvalues --- 0.38946 0.39587 0.41335 0.42178 0.42919 Eigenvalues --- 0.43523 0.44071 0.44640 0.46076 0.46742 Eigenvalues --- 0.47176 0.47313 0.47473 0.47814 0.47955 Eigenvalues --- 0.48410 0.48854 0.49097 0.50114 0.52794 Eigenvalues --- 0.53105 0.53756 0.54541 0.56537 0.60261 Eigenvalues --- 0.64320 0.67191 1.28646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.27718919D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.28893 0.49545 0.39861 0.06681 -0.27654 RFO-DIIS coefs: 0.04039 -0.02851 0.01486 Iteration 1 RMS(Cart)= 0.00655676 RMS(Int)= 0.00001310 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27100 0.00012 -0.00065 0.00081 0.00016 3.27115 R2 3.23540 -0.00007 0.00061 -0.00070 -0.00009 3.23531 R3 2.56216 -0.00002 0.00064 -0.00052 0.00012 2.56227 R4 2.54029 -0.00012 -0.00057 0.00017 -0.00040 2.53989 R5 2.65575 -0.00015 -0.00047 -0.00006 -0.00053 2.65522 R6 1.83835 -0.00010 -0.00020 -0.00001 -0.00021 1.83814 R7 2.54859 0.00010 -0.00068 0.00080 0.00013 2.54872 R8 2.53684 0.00006 0.00075 -0.00051 0.00024 2.53709 R9 2.72605 -0.00002 -0.00076 0.00043 -0.00033 2.72571 R10 2.49254 -0.00004 0.00004 -0.00006 -0.00001 2.49253 R11 2.56214 0.00006 -0.00036 0.00036 -0.00001 2.56213 R12 2.49207 0.00004 -0.00114 0.00102 -0.00012 2.49195 R13 2.45965 -0.00002 -0.00007 0.00006 -0.00001 2.45963 R14 2.60056 0.00006 -0.00036 0.00042 0.00006 2.60062 R15 2.19084 0.00013 -0.00034 0.00036 0.00002 2.19086 R16 2.03604 0.00002 -0.00025 0.00030 0.00005 2.03609 R17 2.03576 -0.00004 0.00004 -0.00012 -0.00008 2.03569 R18 2.92461 0.00011 -0.00033 0.00048 0.00015 2.92476 R19 2.05291 -0.00004 0.00037 -0.00037 -0.00000 2.05291 R20 2.05481 -0.00003 0.00044 -0.00043 0.00001 2.05482 R21 2.94740 0.00020 -0.00164 0.00240 0.00076 2.94816 R22 2.86603 0.00016 -0.00068 0.00112 0.00044 2.86647 R23 2.88967 -0.00002 0.00004 -0.00011 -0.00007 2.88960 R24 2.83374 0.00009 -0.00099 0.00121 0.00022 2.83396 R25 2.05935 -0.00009 0.00049 -0.00070 -0.00021 2.05914 R26 2.05676 0.00000 -0.00004 0.00004 -0.00000 2.05676 R27 2.05688 -0.00008 0.00039 -0.00056 -0.00016 2.05671 R28 2.05686 0.00005 -0.00021 0.00032 0.00012 2.05698 R29 2.58383 0.00000 0.00018 -0.00013 0.00005 2.58387 R30 2.03361 0.00002 -0.00019 0.00021 0.00003 2.03363 R31 2.77022 -0.00002 0.00026 -0.00027 -0.00000 2.77021 R32 2.69709 -0.00014 0.00074 -0.00095 -0.00021 2.69688 R33 2.64300 0.00015 -0.00063 0.00087 0.00023 2.64324 R34 2.64188 0.00022 -0.00090 0.00124 0.00034 2.64223 R35 2.61022 -0.00012 0.00029 -0.00056 -0.00027 2.60995 R36 2.04219 -0.00003 0.00018 -0.00023 -0.00005 2.04214 R37 2.64275 0.00022 -0.00088 0.00123 0.00035 2.64310 R38 2.04115 0.00002 -0.00002 0.00009 0.00006 2.04122 R39 2.64081 0.00010 -0.00060 0.00070 0.00010 2.64091 R40 2.61240 -0.00013 0.00042 -0.00065 -0.00022 2.61218 R41 2.04134 0.00004 -0.00012 0.00022 0.00011 2.04145 R42 2.04046 -0.00002 0.00006 -0.00011 -0.00006 2.04040 R43 2.62854 0.00008 -0.00051 0.00058 0.00008 2.62862 R44 2.62680 0.00000 0.00018 -0.00012 0.00005 2.62685 R45 2.61224 0.00010 -0.00022 0.00045 0.00023 2.61247 R46 2.03734 -0.00000 0.00003 -0.00006 -0.00003 2.03732 R47 2.61161 0.00009 -0.00036 0.00046 0.00010 2.61171 R48 2.62310 -0.00006 0.00025 -0.00031 -0.00006 2.62304 R49 2.04011 0.00002 -0.00012 0.00017 0.00005 2.04016 R50 2.60851 0.00002 -0.00024 0.00021 -0.00003 2.60847 R51 2.04061 -0.00001 0.00008 -0.00008 -0.00000 2.04061 A1 1.56203 0.00004 -0.00052 0.00070 0.00017 1.56221 A2 1.85466 -0.00007 0.00171 -0.00195 -0.00023 1.85443 A3 1.91610 -0.00013 0.00103 -0.00152 -0.00049 1.91561 A4 2.12760 -0.00004 -0.00062 0.00079 0.00017 2.12776 A5 2.23677 0.00017 -0.00041 0.00083 0.00042 2.23718 A6 1.78419 0.00022 -0.00235 0.00316 0.00082 1.78501 A7 1.78488 0.00016 -0.00157 0.00226 0.00069 1.78556 A8 1.95816 -0.00007 0.00054 -0.00062 -0.00008 1.95807 A9 2.01215 -0.00022 0.00261 -0.00349 -0.00089 2.01126 A10 2.12091 0.00011 -0.00140 0.00180 0.00040 2.12131 A11 2.15010 0.00011 -0.00120 0.00168 0.00048 2.15058 A12 1.92743 -0.00003 0.00028 -0.00040 -0.00012 1.92731 A13 2.13879 0.00000 0.00083 -0.00067 0.00016 2.13895 A14 2.21691 0.00003 -0.00110 0.00105 -0.00005 2.21685 A15 1.97169 -0.00006 0.00140 -0.00153 -0.00013 1.97156 A16 1.87751 0.00009 -0.00093 0.00163 0.00071 1.87821 A17 1.88527 -0.00002 0.00009 -0.00006 0.00003 1.88530 A18 1.93321 0.00000 -0.00049 0.00023 -0.00026 1.93295 A19 1.89543 0.00002 -0.00090 0.00076 -0.00014 1.89529 A20 1.89907 -0.00003 0.00085 -0.00106 -0.00021 1.89886 A21 1.91278 0.00001 -0.00025 0.00047 0.00022 1.91300 A22 1.92877 -0.00003 -0.00138 0.00101 -0.00036 1.92841 A23 1.86736 -0.00001 -0.00017 0.00009 -0.00007 1.86729 A24 1.90049 0.00000 -0.00017 0.00032 0.00015 1.90064 A25 1.94042 -0.00001 0.00159 -0.00207 -0.00048 1.93994 A26 1.91411 0.00003 0.00036 0.00017 0.00053 1.91465 A27 1.94268 -0.00010 0.00038 -0.00103 -0.00065 1.94203 A28 1.91718 -0.00004 -0.00220 0.00203 -0.00017 1.91701 A29 1.87858 0.00009 0.00020 0.00049 0.00069 1.87927 A30 1.91493 0.00013 -0.00102 0.00146 0.00043 1.91536 A31 1.91195 -0.00003 0.00150 -0.00168 -0.00018 1.91177 A32 1.89767 -0.00004 0.00122 -0.00133 -0.00011 1.89756 A33 1.91818 -0.00001 -0.00050 0.00032 -0.00018 1.91800 A34 1.92651 -0.00004 0.00098 -0.00109 -0.00011 1.92640 A35 1.92879 0.00003 -0.00035 0.00052 0.00017 1.92896 A36 1.89845 0.00002 -0.00004 0.00013 0.00009 1.89854 A37 1.89712 -0.00000 -0.00048 0.00040 -0.00008 1.89705 A38 1.89415 0.00000 0.00038 -0.00028 0.00010 1.89425 A39 1.98588 -0.00001 0.00030 -0.00040 -0.00010 1.98578 A40 2.15164 -0.00002 0.00104 -0.00071 0.00033 2.15196 A41 2.14561 0.00004 -0.00130 0.00110 -0.00021 2.14540 A42 1.92934 -0.00006 0.00062 -0.00085 -0.00023 1.92911 A43 2.10626 -0.00000 -0.00032 0.00012 -0.00021 2.10605 A44 2.24744 0.00006 -0.00028 0.00073 0.00045 2.24789 A45 1.98931 0.00010 -0.00092 0.00116 0.00024 1.98955 A46 2.08586 -0.00008 0.00018 -0.00057 -0.00039 2.08547 A47 2.20798 -0.00002 0.00074 -0.00059 0.00015 2.20812 A48 2.11530 -0.00001 0.00060 -0.00049 0.00011 2.11541 A49 2.09183 -0.00004 0.00019 -0.00031 -0.00012 2.09171 A50 2.07605 0.00005 -0.00079 0.00080 0.00001 2.07606 A51 2.10817 -0.00004 0.00045 -0.00051 -0.00007 2.10810 A52 2.09757 0.00008 -0.00056 0.00106 0.00049 2.09806 A53 2.07734 -0.00004 0.00011 -0.00053 -0.00042 2.07692 A54 2.08990 -0.00004 0.00065 -0.00064 0.00000 2.08990 A55 2.10020 -0.00004 0.00062 -0.00079 -0.00017 2.10003 A56 2.09306 0.00007 -0.00127 0.00143 0.00017 2.09323 A57 2.09389 -0.00003 0.00063 -0.00062 0.00001 2.09390 A58 2.09485 -0.00007 0.00071 -0.00082 -0.00011 2.09474 A59 2.09445 0.00010 -0.00134 0.00144 0.00010 2.09455 A60 2.08990 -0.00007 0.00096 -0.00107 -0.00011 2.08979 A61 2.09288 0.00008 -0.00123 0.00144 0.00021 2.09309 A62 2.10040 -0.00001 0.00027 -0.00037 -0.00010 2.10030 A63 2.10789 0.00001 0.00008 -0.00002 0.00006 2.10795 A64 2.08179 0.00004 -0.00065 0.00085 0.00020 2.08199 A65 2.09348 -0.00005 0.00057 -0.00083 -0.00026 2.09322 A66 2.10360 0.00002 -0.00121 0.00111 -0.00010 2.10350 A67 2.13452 0.00006 0.00056 -0.00032 0.00024 2.13476 A68 2.04505 -0.00007 0.00066 -0.00080 -0.00014 2.04491 A69 2.08910 0.00005 -0.00026 0.00045 0.00019 2.08929 A70 2.09067 -0.00004 -0.00017 -0.00016 -0.00034 2.09033 A71 2.10342 -0.00001 0.00043 -0.00029 0.00015 2.10357 A72 2.06815 0.00004 0.00013 0.00010 0.00023 2.06838 A73 2.07444 0.00003 -0.00017 0.00023 0.00007 2.07450 A74 2.14060 -0.00007 0.00004 -0.00034 -0.00030 2.14030 A75 2.06239 0.00003 0.00007 0.00012 0.00019 2.06258 A76 2.10021 -0.00003 -0.00026 0.00001 -0.00025 2.09996 A77 2.12058 -0.00000 0.00019 -0.00012 0.00006 2.12064 A78 2.07789 -0.00000 0.00013 -0.00016 -0.00003 2.07786 A79 2.12171 -0.00001 0.00017 -0.00014 0.00002 2.12174 A80 2.08358 0.00001 -0.00030 0.00030 0.00001 2.08359 A81 2.07382 -0.00001 0.00064 -0.00055 0.00009 2.07390 A82 2.05787 -0.00006 0.00004 -0.00024 -0.00020 2.05767 A83 2.15133 0.00007 -0.00065 0.00074 0.00009 2.15142 A84 3.14318 -0.00015 -0.00451 -0.00465 -0.00916 3.13402 A85 3.14094 0.00004 0.00110 0.00217 0.00327 3.14421 D1 0.00077 -0.00000 -0.00123 0.00132 0.00008 0.00085 D2 3.13076 0.00002 0.00123 0.00083 0.00207 3.13283 D3 0.00538 0.00001 0.00059 -0.00069 -0.00010 0.00529 D4 -3.11919 -0.00000 -0.00015 -0.00050 -0.00065 -3.11984 D5 1.24812 -0.00003 0.00199 -0.00292 -0.00093 1.24719 D6 -0.84636 -0.00003 0.00322 -0.00425 -0.00103 -0.84739 D7 -2.92938 -0.00004 0.00366 -0.00508 -0.00143 -2.93080 D8 0.00682 -0.00001 0.00051 -0.00113 -0.00062 0.00621 D9 3.07528 0.00001 0.00038 0.00020 0.00058 3.07586 D10 -0.00853 0.00001 -0.00032 0.00092 0.00060 -0.00794 D11 -3.13926 0.00005 -0.00177 0.00325 0.00147 -3.13779 D12 -3.07116 -0.00001 -0.00017 -0.00051 -0.00068 -3.07183 D13 0.08130 0.00003 -0.00162 0.00182 0.00020 0.08150 D14 -1.35367 0.00004 0.00421 -0.00049 0.00372 -1.34996 D15 2.79048 0.00001 0.00457 -0.00094 0.00363 2.79411 D16 0.74322 0.00001 0.00402 -0.00053 0.00348 0.74670 D17 1.70037 0.00006 0.00411 0.00100 0.00510 1.70547 D18 -0.43866 0.00003 0.00447 0.00055 0.00502 -0.43365 D19 -2.48593 0.00003 0.00392 0.00096 0.00487 -2.48106 D20 -0.00317 0.00001 -0.00057 0.00104 0.00047 -0.00270 D21 3.13029 0.00000 0.00012 -0.00008 0.00004 3.13032 D22 -0.00170 -0.00001 0.00040 -0.00053 -0.00013 -0.00183 D23 -3.13500 0.00001 -0.00030 0.00061 0.00031 -3.13469 D24 0.00604 -0.00000 -0.00004 -0.00024 -0.00028 0.00576 D25 3.13616 -0.00004 0.00151 -0.00271 -0.00120 3.13496 D26 -0.00672 0.00000 0.00151 -0.00156 -0.00005 -0.00677 D27 -3.13676 -0.00003 -0.00097 -0.00106 -0.00203 -3.13879 D28 0.01111 0.00001 -0.00106 0.00103 -0.00003 0.01108 D29 -3.13972 0.00001 -0.00024 0.00081 0.00058 -3.13914 D30 1.25049 -0.00006 -0.00293 -0.00324 -0.00617 1.24433 D31 -2.92102 -0.00008 -0.00488 -0.00151 -0.00638 -2.92740 D32 -0.81025 -0.00005 -0.00354 -0.00239 -0.00593 -0.81618 D33 -2.92507 0.00002 -0.00350 -0.00203 -0.00553 -2.93060 D34 -0.81340 -0.00000 -0.00545 -0.00030 -0.00575 -0.81915 D35 1.29737 0.00003 -0.00411 -0.00118 -0.00529 1.29208 D36 -0.84057 -0.00001 -0.00331 -0.00272 -0.00603 -0.84660 D37 1.27111 -0.00004 -0.00526 -0.00099 -0.00625 1.26486 D38 -2.90131 -0.00000 -0.00392 -0.00187 -0.00579 -2.90710 D39 -0.98312 -0.00003 0.00404 -0.00269 0.00135 -0.98177 D40 1.14131 0.00004 0.00149 -0.00015 0.00135 1.14266 D41 -3.07847 0.00001 0.00186 -0.00034 0.00152 -3.07695 D42 -3.08496 -0.00003 0.00531 -0.00411 0.00120 -3.08376 D43 -0.96053 0.00004 0.00276 -0.00156 0.00120 -0.95933 D44 1.10287 0.00001 0.00312 -0.00175 0.00137 1.10425 D45 1.07140 -0.00004 0.00324 -0.00187 0.00137 1.07277 D46 -3.08735 0.00003 0.00069 0.00068 0.00137 -3.08599 D47 -1.02394 0.00001 0.00105 0.00049 0.00154 -1.02241 D48 0.08776 -0.00002 -0.00447 0.00492 0.00045 0.08821 D49 -3.06072 -0.00004 -0.00319 0.00393 0.00074 -3.05998 D50 2.17575 -0.00002 -0.00397 0.00436 0.00040 2.17615 D51 -0.97272 -0.00003 -0.00269 0.00338 0.00069 -0.97203 D52 -2.00469 -0.00000 -0.00292 0.00355 0.00063 -2.00406 D53 1.13002 -0.00002 -0.00165 0.00257 0.00092 1.13094 D54 1.01759 -0.00001 -0.00401 0.00418 0.00017 1.01776 D55 3.11156 -0.00002 -0.00376 0.00386 0.00010 3.11167 D56 -1.07619 -0.00002 -0.00287 0.00314 0.00027 -1.07592 D57 -1.10815 0.00002 -0.00079 0.00131 0.00052 -1.10763 D58 0.98583 0.00002 -0.00054 0.00099 0.00046 0.98628 D59 3.08126 0.00001 0.00035 0.00027 0.00062 3.08188 D60 3.09308 0.00001 -0.00257 0.00307 0.00051 3.09359 D61 -1.09613 0.00001 -0.00232 0.00276 0.00044 -1.09569 D62 0.99931 0.00000 -0.00143 0.00203 0.00061 0.99991 D63 2.30463 0.00001 -0.00200 -0.00307 -0.00507 2.29956 D64 -0.84961 0.00004 0.00070 -0.00361 -0.00290 -0.85252 D65 -1.83763 -0.00006 -0.00365 -0.00206 -0.00571 -1.84335 D66 1.29131 -0.00003 -0.00095 -0.00260 -0.00355 1.28776 D67 0.25307 -0.00004 -0.00170 -0.00404 -0.00574 0.24733 D68 -2.90117 -0.00001 0.00100 -0.00458 -0.00358 -2.90475 D69 -0.01034 -0.00001 0.00012 -0.00002 0.00009 -0.01025 D70 3.14125 -0.00001 -0.00077 0.00021 -0.00056 3.14069 D71 3.11248 0.00000 0.00093 -0.00024 0.00069 3.11317 D72 -0.01911 0.00000 0.00005 -0.00001 0.00004 -0.01907 D73 2.92140 0.00007 0.00309 0.00668 0.00977 2.93118 D74 -0.21929 0.00007 0.00344 0.00656 0.01000 -0.20929 D75 -0.23069 0.00007 0.00402 0.00644 0.01046 -0.22023 D76 2.91180 0.00008 0.00437 0.00632 0.01069 2.92249 D77 3.13599 0.00001 0.00057 0.00026 0.00083 3.13682 D78 -0.02106 0.00002 0.00007 0.00143 0.00150 -0.01956 D79 -0.00649 0.00001 0.00022 0.00038 0.00060 -0.00589 D80 3.11965 0.00002 -0.00027 0.00155 0.00127 3.12092 D81 -3.13901 -0.00001 -0.00038 -0.00044 -0.00082 -3.13983 D82 -0.00450 -0.00001 -0.00013 -0.00044 -0.00057 -0.00506 D83 0.00346 -0.00001 -0.00004 -0.00056 -0.00060 0.00286 D84 3.13797 -0.00001 0.00021 -0.00056 -0.00034 3.13763 D85 0.00522 -0.00000 -0.00026 0.00011 -0.00015 0.00507 D86 3.13860 0.00000 -0.00043 0.00051 0.00008 3.13868 D87 -3.12110 -0.00001 0.00024 -0.00105 -0.00082 -3.12191 D88 0.01229 -0.00001 0.00006 -0.00065 -0.00059 0.01170 D89 3.13781 -0.00000 -0.00011 -0.00005 -0.00016 3.13765 D90 -0.00087 -0.00001 0.00012 -0.00044 -0.00033 -0.00120 D91 0.00440 -0.00001 0.00006 -0.00044 -0.00038 0.00401 D92 -3.13429 -0.00001 0.00028 -0.00083 -0.00055 -3.13484 D93 -3.14079 0.00000 0.00029 -0.00013 0.00016 -3.14063 D94 0.00364 -0.00000 -0.00013 0.00010 -0.00003 0.00361 D95 -0.00211 0.00000 0.00006 0.00027 0.00033 -0.00178 D96 -3.14087 0.00000 -0.00036 0.00049 0.00014 -3.14073 D97 0.00078 0.00000 -0.00010 0.00024 0.00014 0.00091 D98 -3.13368 -0.00000 -0.00035 0.00023 -0.00012 -3.13380 D99 3.13952 0.00000 0.00032 0.00002 0.00033 3.13986 D100 0.00507 0.00000 0.00007 0.00001 0.00007 0.00514 D101 3.13340 -0.00000 0.00072 -0.00059 0.00013 3.13353 D102 -0.00969 -0.00000 -0.00080 0.00093 0.00013 -0.00955 D103 -0.00165 0.00001 -0.00049 0.00034 -0.00015 -0.00180 D104 3.13845 0.00002 -0.00202 0.00187 -0.00015 3.13830 D105 0.02844 0.00001 -0.00210 0.00275 0.00065 0.02909 D106 -3.13327 -0.00000 -0.00013 -0.00044 -0.00057 -3.13384 D107 -3.11982 -0.00001 -0.00088 0.00181 0.00093 -3.11889 D108 0.00166 -0.00002 0.00109 -0.00138 -0.00029 0.00137 D109 3.14137 -0.00000 0.00033 -0.00017 0.00016 3.14152 D110 -0.00154 0.00001 -0.00040 0.00092 0.00052 -0.00102 D111 0.00128 -0.00001 0.00187 -0.00171 0.00016 0.00144 D112 3.14156 0.00000 0.00114 -0.00062 0.00052 -3.14111 D113 -3.13820 -0.00001 -0.00001 -0.00006 -0.00007 -3.13827 D114 -0.00118 0.00001 -0.00082 0.00084 0.00001 -0.00117 D115 0.00471 -0.00001 0.00072 -0.00116 -0.00044 0.00428 D116 -3.14145 -0.00000 -0.00009 -0.00026 -0.00035 3.14138 D117 -0.00459 0.00001 -0.00014 0.00013 -0.00000 -0.00460 D118 3.13409 0.00001 -0.00042 0.00038 -0.00005 3.13404 D119 -3.14155 -0.00001 0.00069 -0.00078 -0.00009 3.14154 D120 -0.00287 -0.00000 0.00040 -0.00053 -0.00013 -0.00300 D121 3.12317 -0.00000 0.00118 -0.00201 -0.00084 3.12233 D122 0.00152 0.00001 -0.00078 0.00115 0.00037 0.00189 D123 -0.01558 -0.00001 0.00146 -0.00225 -0.00080 -0.01637 D124 -3.13723 0.00001 -0.00050 0.00091 0.00041 -3.13682 Item Value Threshold Converged? Maximum Force 0.000219 0.000002 NO RMS Force 0.000059 0.000001 NO Maximum Displacement 0.031183 0.000006 NO RMS Displacement 0.006558 0.000004 NO Predicted change in Energy=-5.704441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903852 8.098053 6.705284 2 9 0 -1.699783 11.031659 3.029611 3 9 0 2.323048 9.168342 -0.071971 4 8 0 1.177836 8.322135 4.495560 5 7 0 1.075011 11.289350 4.985052 6 7 0 2.358277 11.074090 5.339938 7 7 0 2.159790 13.025590 4.219595 8 7 0 -0.480130 7.326713 6.510564 9 7 0 3.573668 4.012298 12.029297 10 6 0 2.964886 12.142496 4.860077 11 6 0 0.977624 12.449316 4.316109 12 6 0 0.040173 10.317390 5.239766 13 6 0 0.061683 9.136377 4.239680 14 6 0 -1.257863 8.318694 4.394907 15 6 0 -1.258135 7.088389 3.486872 16 6 0 -1.428505 7.894248 5.823101 17 6 0 -2.170605 7.370710 8.070732 18 6 0 -0.876464 7.026983 7.793910 19 6 0 2.823397 4.523582 11.308337 20 6 0 0.070705 6.385092 8.710321 21 6 0 -0.197534 6.289401 10.079760 22 6 0 0.698462 5.677814 10.934548 23 6 0 1.891876 5.152277 10.428734 24 6 0 2.173369 5.245764 9.063063 25 6 0 1.267466 5.856939 8.216560 26 6 0 0.191873 9.630821 2.811578 27 6 0 1.221555 9.172435 1.996389 28 6 0 1.318696 9.627021 0.694426 29 6 0 0.425070 10.531137 0.152125 30 6 0 -0.604330 10.998615 0.957413 31 6 0 -0.698919 10.542377 2.256740 32 1 0 4.024679 12.292225 4.983886 33 1 0 0.040735 12.824010 3.938899 34 1 0 0.991172 7.858831 5.330216 35 1 0 -2.086105 8.972459 4.122983 36 1 0 -2.727129 7.225019 8.980213 37 1 0 -1.107357 6.707577 10.486160 38 1 0 0.484979 5.610445 11.991261 39 1 0 3.095166 4.838684 8.673712 40 1 0 1.478425 5.924509 7.159792 41 1 0 1.938133 8.466854 2.384942 42 1 0 0.536374 10.861342 -0.869698 43 1 0 -1.328885 11.711046 0.592005 44 1 0 -0.913871 10.835652 5.202865 45 1 0 0.187036 9.924783 6.243085 46 1 0 -0.404615 6.454981 3.721168 47 1 0 -2.170939 6.512899 3.628787 48 1 0 -1.195502 7.385588 2.441599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.854524 0.000000 3 F 8.625381 5.410631 0.000000 4 O 4.646856 4.215592 4.784340 0.000000 5 N 5.382836 3.404356 5.624034 3.009077 0.000000 6 N 6.197658 4.669825 5.737759 3.111217 1.348723 7 N 7.489977 4.504234 5.772569 4.812784 2.185681 8 N 2.550943 5.227927 7.387772 2.792840 4.521963 9 N 9.327206 12.572791 13.213233 9.003994 10.431690 10 C 7.362364 5.132612 5.795054 4.233389 2.077283 11 C 6.301388 3.291403 5.641826 4.135929 1.342568 12 C 3.967428 2.902140 5.894606 2.414366 1.442385 13 C 3.993960 2.856418 4.868791 1.405084 2.493533 14 C 2.845313 3.069122 5.787731 2.437780 3.823006 15 C 3.753130 3.994186 5.460443 2.910933 5.033506 16 C 1.731021 4.209576 7.102770 2.956090 4.300772 17 C 1.712053 6.247969 9.472487 4.989902 5.950729 18 C 2.538228 6.278044 8.757533 4.095935 5.464953 19 C 8.171065 11.460870 12.301851 7.971876 9.424245 20 C 3.975223 7.549549 9.484101 4.768866 6.240033 21 C 4.688546 8.628463 10.848930 6.099749 7.250856 22 C 6.059777 9.843946 11.660469 6.977306 8.187040 23 C 6.748383 10.110103 11.250755 6.764644 8.244065 24 C 6.282742 9.213058 9.942729 5.596180 7.373025 25 C 4.970557 7.904855 8.987735 4.464422 6.323826 26 C 5.205174 2.363948 3.615335 2.349591 2.873090 27 C 6.351927 3.613652 2.343377 2.640222 3.665367 28 C 7.503204 4.066609 1.344051 4.021341 4.607840 29 C 7.742448 3.611848 2.347286 4.930697 4.935027 30 C 6.836600 2.344166 3.602648 4.781019 4.373396 31 C 5.534076 1.355896 4.055016 3.669332 3.338935 32 H 8.280027 6.178809 6.181900 4.909644 3.115494 33 H 6.217568 2.658709 5.887270 4.676511 2.125875 34 H 4.137542 4.754037 5.715972 0.972700 3.448859 35 H 2.846327 2.363263 6.089059 3.348888 4.012955 36 H 2.443096 7.138321 10.546224 6.046861 6.851012 37 H 4.410877 8.639952 11.370891 6.611822 7.484488 38 H 6.753808 10.699249 12.710574 8.001178 9.037979 39 H 7.105379 9.654033 9.789232 5.767802 7.700541 40 H 4.912761 7.296738 7.970836 3.596817 5.802909 41 H 6.499707 4.497583 2.583925 2.248044 3.933452 42 H 8.766487 4.498224 2.587436 5.970347 5.895034 43 H 7.273680 2.557548 4.499203 5.745094 5.025475 44 H 3.702937 2.319291 6.409482 3.345637 2.051569 45 H 3.619966 3.887374 6.709298 2.569827 2.057472 46 H 4.225023 4.806422 5.402812 2.567118 5.211317 47 H 3.537614 4.582597 6.398664 3.903706 5.932128 48 H 4.648127 3.727451 4.677226 3.275456 5.183025 6 7 8 9 10 6 N 0.000000 7 N 2.258965 0.000000 8 N 4.844559 6.685426 0.000000 9 N 9.802734 12.009577 7.607565 0.000000 10 C 1.318990 1.355822 6.146870 10.856724 0.000000 11 C 2.201290 1.318683 5.760359 11.722456 2.083087 12 C 2.440540 3.587182 3.290865 9.916527 3.468302 13 C 3.199944 4.419099 2.953872 9.963350 4.224953 14 C 4.643464 5.819447 2.462701 10.008628 5.715721 15 C 5.691932 6.889808 3.131262 10.285022 6.727822 16 C 4.968356 6.463573 1.301583 8.866124 6.186834 17 C 6.456239 8.096990 2.300818 7.742470 7.710481 18 C 5.732765 7.614319 1.376189 6.843281 7.037885 19 C 8.873966 11.089400 6.464477 1.159354 9.982381 20 C 6.211213 8.284149 2.455402 5.377406 7.506555 21 C 7.203563 9.234433 3.727605 4.817453 8.456046 22 C 7.948235 10.060611 4.866168 3.498460 9.155763 23 C 7.821844 10.030666 5.070172 2.586461 9.001359 24 C 6.918470 9.164337 4.229262 3.504400 8.115202 25 C 6.056689 8.256000 2.850395 4.822679 7.324987 26 C 3.628903 4.168894 4.409422 11.312413 4.265498 27 C 4.010953 4.546398 5.165287 11.524699 4.478970 28 C 4.975492 4.968352 6.508045 12.848708 5.137140 29 C 5.562867 5.076993 7.177566 13.909570 5.586766 30 C 5.290488 4.731894 6.658512 13.742304 5.410966 31 C 4.374389 4.265134 5.336982 12.505990 4.770872 32 H 2.094642 2.144709 6.876073 10.881104 1.077455 33 H 3.224303 2.147049 6.091391 12.473268 3.140651 34 H 3.493846 5.412444 1.959873 8.145108 4.739870 35 H 5.064619 5.870676 3.314843 10.915404 6.008740 36 H 7.343589 8.955004 3.340436 7.701852 8.576488 37 H 7.586873 9.479524 4.072113 5.617632 8.818975 38 H 8.809129 10.871438 5.823663 3.477862 9.983557 39 H 7.108962 9.366938 4.863357 3.488815 8.240537 40 H 5.532105 7.715852 2.494716 5.635484 6.794234 41 H 3.963105 4.919061 4.916164 10.748564 4.548721 42 H 6.474888 5.763710 8.245918 14.917059 6.353688 43 H 6.045142 5.201758 7.414317 14.632750 6.069519 44 H 3.283686 3.900005 3.769730 10.644075 4.107323 45 H 2.617416 4.195388 2.695668 8.939071 3.814108 46 H 5.620512 7.070892 2.923414 9.529871 6.708091 47 H 6.651789 7.843432 3.438861 10.479603 7.719141 48 H 5.885131 6.799183 4.131791 11.227112 6.766539 11 12 13 14 15 11 C 0.000000 12 C 2.505406 0.000000 13 C 3.438073 1.547716 0.000000 14 C 4.697409 2.528532 1.560098 0.000000 15 C 5.867349 3.896753 2.550077 1.529110 0.000000 16 C 5.367413 2.892907 2.504150 1.499670 2.477176 17 C 7.056966 4.645948 4.772593 3.904287 4.682315 18 C 6.703315 4.265051 4.238185 3.656119 4.324352 19 C 10.729184 8.839802 8.880926 8.880037 9.187625 20 C 7.543634 5.244869 5.249407 4.911894 5.435518 21 C 8.517348 6.301328 6.502230 6.128611 6.725283 22 C 9.472851 7.374928 7.562301 7.319041 7.828530 23 C 9.562783 7.551992 7.584658 7.506938 7.865147 24 C 8.709451 6.699964 6.546840 6.558043 6.801793 25 C 7.665308 5.501197 5.293789 5.200245 5.501370 26 C 3.290127 2.527942 1.516872 2.516018 3.003748 27 C 4.022257 3.636768 2.525660 3.553770 3.565620 28 C 4.604157 4.771933 3.793368 4.695097 4.569733 29 C 4.617736 5.106654 4.334225 5.072314 5.079982 30 C 3.985969 4.383834 3.832073 4.407432 4.702711 31 C 3.269283 3.081448 2.547038 3.135115 3.708905 32 H 3.123324 4.454407 5.120406 6.636347 7.564991 33 H 1.077239 2.824075 3.699939 4.710858 5.898198 34 H 4.701186 2.637630 1.919725 2.478798 3.008468 35 H 4.638131 2.752654 2.157194 1.089650 2.154041 36 H 7.922899 5.586740 5.822664 4.937600 5.688006 37 H 8.682409 6.470875 6.803251 6.302516 7.011261 38 H 10.291783 8.242322 8.526335 8.250861 8.806100 39 H 9.021885 7.151307 6.879885 7.026201 7.135524 40 H 7.135154 5.005244 4.566213 4.567710 4.725856 41 H 4.529016 3.895736 2.722018 3.778399 3.651101 42 H 5.441412 6.153670 5.413556 6.115589 6.036153 43 H 4.442293 5.041654 4.676337 5.096583 5.454742 44 H 2.639696 1.086351 2.183338 2.665747 4.135835 45 H 3.272848 1.087363 2.156601 2.843065 4.210743 46 H 6.180338 4.173988 2.770591 2.157633 1.088391 47 H 6.754769 4.685982 3.498633 2.163687 1.088366 48 H 5.820447 4.236992 2.806934 2.165638 1.088507 16 17 18 19 20 16 C 0.000000 17 C 2.424180 0.000000 18 C 2.222834 1.367326 0.000000 19 C 7.715431 6.597597 5.683940 0.000000 20 C 3.586255 2.530611 1.465934 4.218082 0.000000 21 C 4.712746 3.016361 2.496013 3.708577 1.398740 22 C 5.963512 4.393051 3.763543 2.446899 2.416921 23 C 6.305172 5.194745 4.256820 1.427126 2.790956 24 C 5.521352 4.936621 3.752994 2.446495 2.417372 25 C 4.140958 3.759402 2.478723 3.709157 1.398206 26 C 3.835437 6.192584 5.722321 10.256887 6.733841 27 C 4.827039 7.186835 6.528085 10.530437 7.360069 28 C 6.070660 8.466171 7.872839 11.872839 8.736255 29 C 6.522950 8.912359 8.507054 12.895881 9.516195 30 C 5.830204 8.137212 7.911108 12.681364 9.046981 31 C 4.501534 6.784381 6.561232 11.426461 7.715183 32 H 7.055757 8.493025 7.722708 10.089281 8.025862 33 H 5.478270 7.190309 7.021958 11.443292 8.014177 34 H 2.469621 4.212544 3.201535 7.086527 3.800562 35 H 2.117871 4.261157 4.327103 9.773691 5.691219 36 H 3.478743 1.076151 2.207146 6.597443 2.933632 37 H 4.822390 2.721128 2.720944 4.571283 2.155326 38 H 6.850065 5.051852 4.634421 2.667556 3.396509 39 H 6.158414 5.873933 4.619150 2.667283 3.397069 40 H 3.757241 4.029483 2.676388 4.580609 2.144283 41 H 4.845933 7.100103 6.265151 9.795920 6.916027 42 H 7.580103 9.972138 9.578964 13.917695 10.584443 43 H 6.476282 8.687828 8.603056 13.555104 9.809775 44 H 3.049820 4.670103 4.606612 9.543908 5.751446 45 H 2.628580 3.927092 3.454466 7.860035 4.316271 46 H 2.745535 4.782885 4.139693 8.468500 5.012231 47 H 2.697100 4.524015 4.391834 9.374234 5.555474 48 H 3.427474 5.712984 5.373791 10.147004 6.473110 21 22 23 24 25 21 C 0.000000 22 C 1.381127 0.000000 23 C 2.404260 1.398668 0.000000 24 C 2.782810 2.421667 1.397510 0.000000 25 C 2.409307 2.782680 2.404194 1.382304 0.000000 26 C 8.008945 9.047958 8.998246 7.888987 6.679290 27 C 8.698654 9.611279 9.365652 8.140182 7.048769 28 C 10.075870 10.992772 10.728868 9.484723 8.414193 29 C 10.813782 11.827516 11.691550 10.506975 9.359106 30 C 10.274211 11.382066 11.406868 10.320488 9.090416 31 C 8.918454 10.045944 10.126543 9.090114 7.831951 32 H 8.934703 9.498660 9.228981 8.349830 7.711376 33 H 8.970399 10.021967 10.217640 9.393348 8.267002 34 H 5.141430 6.020885 5.842224 4.707425 3.523477 35 H 6.800640 8.062626 8.377388 7.512375 6.140870 36 H 2.912600 4.236502 5.265898 5.285754 4.290873 37 H 1.080652 2.126605 3.379001 3.863322 3.393294 38 H 2.140243 1.080165 2.151922 3.399705 3.862825 39 H 3.863085 3.399957 2.150896 1.080287 2.141570 40 H 3.386473 3.862381 3.384268 2.136840 1.079736 41 H 8.277234 9.078066 8.700066 7.418090 6.424112 42 H 11.888310 12.893234 12.731276 11.527108 10.398973 43 H 10.985976 12.144061 12.253652 11.217151 9.957180 44 H 6.705643 7.877506 8.214784 7.461838 6.215157 45 H 5.299431 6.348868 6.572895 5.813003 4.648579 46 H 6.364118 7.338503 7.208492 6.053433 4.833431 47 H 6.749766 7.893350 8.037228 7.071775 5.770665 48 H 7.780686 8.867570 8.849515 7.731231 6.461669 26 27 28 29 30 26 C 0.000000 27 C 1.391005 0.000000 28 C 2.398348 1.382459 0.000000 29 C 2.817381 2.425236 1.382058 0.000000 30 C 2.437771 2.783570 2.376649 1.388051 0.000000 31 C 1.390068 2.373341 2.710991 2.385976 1.380345 32 H 5.147077 5.149343 5.729321 6.277303 6.270059 33 H 3.389714 4.301359 4.730807 4.443494 3.554918 34 H 3.181567 3.590687 4.972355 5.854427 5.614738 35 H 2.709688 3.937386 4.876077 4.950069 4.040025 36 H 7.236057 8.255806 9.528514 9.939915 9.116558 37 H 8.314599 9.141967 10.501758 11.124756 10.462460 38 H 10.025763 10.636154 12.018588 12.821152 12.327400 39 H 8.109149 8.177924 9.473807 10.590131 10.543827 40 H 5.856529 6.105385 7.452185 8.452098 8.279730 41 H 2.141556 1.078101 2.141853 3.396483 3.861577 42 H 3.896750 3.396519 2.140575 1.079606 2.158329 43 H 3.400962 3.862847 3.370955 2.159175 1.079843 44 H 2.896989 4.196168 5.174086 5.234067 4.259840 45 H 3.444079 4.435164 5.670708 6.125693 5.451395 46 H 3.356949 3.606085 4.710924 5.481011 5.321921 47 H 3.996517 4.609433 5.521393 5.913770 5.450886 48 H 2.665101 3.038618 3.794447 4.214548 3.950476 31 32 33 34 35 31 C 0.000000 32 H 5.728148 0.000000 33 H 2.929607 4.152903 0.000000 34 H 4.416343 5.383038 5.243291 0.000000 35 H 2.805671 7.007403 4.403610 3.488154 0.000000 36 H 7.766826 9.339921 8.026495 5.248806 5.201648 37 H 9.088226 9.370225 9.033022 5.684449 6.824783 38 H 10.976633 10.309170 10.820046 7.048475 8.934395 39 H 9.386412 8.368637 9.773098 4.972629 8.040075 40 H 7.078520 7.194844 7.748820 2.706725 5.587315 41 H 3.358315 5.073623 4.999972 3.152945 4.412586 42 H 3.376730 6.962769 5.217311 6.903684 5.947449 43 H 2.129316 6.948887 3.783682 6.532447 4.532222 44 H 2.968479 5.153526 2.542135 3.536506 2.451891 45 H 4.130047 4.681653 3.706238 2.397524 3.250988 46 H 4.351778 7.435491 6.388292 2.551089 3.053942 47 H 4.504004 8.580361 6.694610 3.834755 2.510153 48 H 3.200950 7.601882 5.774654 3.653713 2.477577 36 37 38 39 40 36 H 0.000000 37 H 2.271406 0.000000 38 H 4.689445 2.450421 0.000000 39 H 6.299814 4.943574 4.291250 0.000000 40 H 4.763606 4.285345 4.942537 2.466743 0.000000 41 H 8.173397 8.831749 10.126801 7.351936 5.428999 42 H 10.995184 12.202915 13.891683 11.571366 9.472724 43 H 9.614653 11.089547 13.055668 11.494154 9.192432 44 H 5.531088 6.707581 8.679971 8.005172 5.802755 45 H 4.824205 5.479922 7.193317 6.342994 4.302351 46 H 5.800395 6.806083 8.360566 6.276032 3.956182 47 H 5.427175 6.942094 8.820391 7.482387 5.111952 48 H 6.717525 8.073564 9.857546 7.983470 5.616581 41 42 43 44 45 41 H 0.000000 42 H 4.276820 0.000000 43 H 4.940932 2.517492 0.000000 44 H 4.656804 6.243388 4.711537 0.000000 45 H 4.480755 7.182679 6.117471 1.767410 0.000000 46 H 3.364758 6.432537 6.186449 4.652424 4.330086 47 H 4.716944 6.817249 6.078802 4.769082 4.902607 48 H 3.315421 5.103426 4.706206 4.427962 4.776005 46 47 48 46 H 0.000000 47 H 1.769686 0.000000 48 H 1.768850 1.767054 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386612 0.0704179 0.0657842 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.4794264118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.4395833030 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-115073.chk" B after Tr= -0.007333 -0.000505 0.001979 Rot= 1.000000 0.000050 -0.000106 0.000152 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 3.44D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3561 3311. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3072. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2407 1380. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972156 A.U. after 8 cycles NFock= 8 Conv=0.93D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000055053 0.000041768 0.000048054 2 9 0.000025436 -0.000081541 -0.000094084 3 9 0.000021292 -0.000009596 -0.000004835 4 8 -0.000090387 -0.000091872 0.000004731 5 7 0.000101300 0.000053201 -0.000085383 6 7 0.000027131 -0.000058320 0.000027353 7 7 -0.000056455 0.000122561 -0.000078667 8 7 0.000024897 -0.000011410 -0.000048678 9 7 0.000308641 -0.000029417 -0.000138336 10 6 -0.000126419 -0.000101127 0.000079764 11 6 0.000085063 -0.000015859 -0.000048889 12 6 -0.000035580 -0.000042281 0.000103348 13 6 0.000127587 0.000042313 0.000025891 14 6 -0.000170748 -0.000030845 -0.000016676 15 6 0.000050839 0.000016445 -0.000026067 16 6 0.000116879 -0.000017244 0.000000739 17 6 0.000019857 0.000045985 -0.000024672 18 6 -0.000022862 -0.000008247 0.000009480 19 6 -0.000615480 0.000027711 0.000344123 20 6 -0.000017582 0.000027973 -0.000044935 21 6 -0.000027558 -0.000030882 0.000024026 22 6 -0.000009160 0.000003753 0.000141519 23 6 0.000301077 -0.000024616 -0.000271803 24 6 0.000009598 0.000005135 -0.000024130 25 6 0.000054011 0.000014610 -0.000030725 26 6 -0.000040942 0.000089508 0.000078821 27 6 -0.000008394 0.000017567 -0.000057958 28 6 0.000044826 -0.000042391 0.000014005 29 6 -0.000073631 0.000042462 0.000033686 30 6 0.000011701 0.000027970 -0.000056448 31 6 -0.000009586 0.000001730 0.000082857 32 1 -0.000008642 -0.000013617 -0.000008752 33 1 -0.000007005 0.000006819 0.000020383 34 1 0.000033765 0.000035513 0.000000847 35 1 -0.000009566 0.000012921 -0.000004760 36 1 -0.000017872 0.000015344 -0.000015437 37 1 0.000019683 -0.000041251 0.000020214 38 1 -0.000013937 0.000006506 -0.000010686 39 1 -0.000013783 0.000003824 -0.000022153 40 1 -0.000005354 -0.000015392 0.000020387 41 1 0.000003503 -0.000024991 -0.000015227 42 1 -0.000003939 0.000001538 -0.000012558 43 1 0.000009679 -0.000003585 0.000000309 44 1 0.000083090 -0.000046035 0.000055581 45 1 -0.000010661 0.000046830 0.000014016 46 1 -0.000019552 -0.000012087 -0.000002693 47 1 0.000000047 0.000031422 -0.000004392 48 1 -0.000009752 0.000011198 -0.000001189 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615480 RMS 0.000087308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000654969 RMS 0.000054863 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.72D-06 DEPred=-5.70D-06 R= 3.02D-01 Trust test= 3.02D-01 RLast= 3.36D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00341 0.00382 0.00747 0.00912 Eigenvalues --- 0.01075 0.01224 0.01352 0.01659 0.01732 Eigenvalues --- 0.01737 0.01844 0.01897 0.01915 0.02113 Eigenvalues --- 0.02123 0.02176 0.02184 0.02193 0.02225 Eigenvalues --- 0.02227 0.02231 0.02255 0.02256 0.02262 Eigenvalues --- 0.02268 0.02281 0.02296 0.02300 0.02316 Eigenvalues --- 0.02318 0.02332 0.02402 0.02498 0.02547 Eigenvalues --- 0.02595 0.03365 0.04512 0.04718 0.04972 Eigenvalues --- 0.05363 0.05462 0.05641 0.05697 0.05920 Eigenvalues --- 0.06499 0.07078 0.08067 0.09677 0.12785 Eigenvalues --- 0.15800 0.15839 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16016 0.16034 0.16082 0.16158 0.17153 Eigenvalues --- 0.18776 0.19164 0.21094 0.22010 0.22398 Eigenvalues --- 0.22536 0.22985 0.23286 0.23536 0.23776 Eigenvalues --- 0.24080 0.24385 0.24615 0.24801 0.24998 Eigenvalues --- 0.25000 0.25012 0.25173 0.25773 0.26216 Eigenvalues --- 0.26614 0.28915 0.29511 0.30154 0.30910 Eigenvalues --- 0.31138 0.33590 0.34893 0.34934 0.34976 Eigenvalues --- 0.35047 0.35081 0.35136 0.35553 0.35845 Eigenvalues --- 0.35949 0.35956 0.35996 0.36016 0.36038 Eigenvalues --- 0.36220 0.36297 0.36364 0.36478 0.38133 Eigenvalues --- 0.38902 0.39625 0.41343 0.42187 0.42922 Eigenvalues --- 0.43484 0.44098 0.44563 0.46102 0.46825 Eigenvalues --- 0.47274 0.47364 0.47468 0.47823 0.47966 Eigenvalues --- 0.48463 0.48888 0.49091 0.50090 0.53059 Eigenvalues --- 0.53128 0.53746 0.54518 0.56587 0.60255 Eigenvalues --- 0.64336 0.67467 1.28835 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.67138279D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07142 1.38149 -0.68471 -0.24959 -0.55346 RFO-DIIS coefs: 0.00163 0.02851 0.07641 -0.07170 Iteration 1 RMS(Cart)= 0.00467466 RMS(Int)= 0.00000946 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27115 0.00004 0.00014 -0.00010 0.00005 3.27120 R2 3.23531 -0.00005 -0.00021 0.00009 -0.00011 3.23520 R3 2.56227 -0.00010 0.00006 -0.00011 -0.00005 2.56222 R4 2.53989 0.00002 -0.00022 0.00004 -0.00017 2.53971 R5 2.65522 -0.00001 -0.00029 -0.00002 -0.00031 2.65491 R6 1.83814 -0.00002 -0.00013 0.00006 -0.00007 1.83806 R7 2.54872 -0.00008 0.00080 -0.00087 -0.00006 2.54865 R8 2.53709 0.00002 -0.00029 0.00046 0.00017 2.53725 R9 2.72571 0.00001 -0.00010 -0.00009 -0.00018 2.72553 R10 2.49253 -0.00005 0.00011 -0.00015 -0.00004 2.49249 R11 2.56213 0.00009 -0.00011 0.00017 0.00006 2.56219 R12 2.49195 -0.00008 0.00075 -0.00092 -0.00017 2.49178 R13 2.45963 0.00001 -0.00007 0.00011 0.00004 2.45967 R14 2.60062 0.00004 0.00004 0.00003 0.00007 2.60069 R15 2.19086 0.00013 0.00002 0.00004 0.00006 2.19093 R16 2.03609 -0.00002 0.00029 -0.00030 -0.00001 2.03608 R17 2.03569 0.00001 -0.00001 -0.00005 -0.00005 2.03563 R18 2.92476 0.00002 -0.00034 0.00045 0.00012 2.92488 R19 2.05291 -0.00009 -0.00008 -0.00005 -0.00013 2.05277 R20 2.05482 -0.00001 0.00006 -0.00004 0.00001 2.05483 R21 2.94816 0.00002 0.00023 0.00025 0.00049 2.94864 R22 2.86647 0.00003 0.00088 -0.00062 0.00026 2.86674 R23 2.88960 -0.00001 -0.00008 0.00003 -0.00005 2.88955 R24 2.83396 -0.00003 0.00015 -0.00007 0.00009 2.83405 R25 2.05914 0.00001 -0.00007 -0.00007 -0.00014 2.05900 R26 2.05676 -0.00000 0.00003 -0.00003 0.00000 2.05676 R27 2.05671 -0.00002 -0.00021 0.00009 -0.00012 2.05659 R28 2.05698 0.00000 0.00012 -0.00006 0.00007 2.05705 R29 2.58387 0.00002 0.00005 0.00000 0.00006 2.58393 R30 2.03363 -0.00001 0.00009 -0.00009 -0.00000 2.03363 R31 2.77021 0.00003 -0.00018 0.00026 0.00007 2.77029 R32 2.69688 -0.00007 -0.00023 0.00002 -0.00021 2.69667 R33 2.64324 0.00008 0.00027 -0.00005 0.00023 2.64346 R34 2.64223 0.00005 0.00040 -0.00014 0.00026 2.64249 R35 2.60995 -0.00001 -0.00035 0.00019 -0.00016 2.60979 R36 2.04214 -0.00003 -0.00004 -0.00004 -0.00008 2.04206 R37 2.64310 0.00003 0.00044 -0.00021 0.00024 2.64334 R38 2.04122 -0.00001 0.00008 -0.00006 0.00002 2.04124 R39 2.64091 0.00005 0.00020 -0.00011 0.00009 2.64100 R40 2.61218 0.00001 -0.00032 0.00021 -0.00011 2.61206 R41 2.04145 -0.00000 0.00014 -0.00009 0.00005 2.04150 R42 2.04040 -0.00002 -0.00002 -0.00005 -0.00007 2.04033 R43 2.62862 0.00006 0.00019 -0.00010 0.00009 2.62871 R44 2.62685 -0.00002 0.00005 0.00001 0.00007 2.62691 R45 2.61247 -0.00001 0.00030 -0.00019 0.00011 2.61258 R46 2.03732 0.00001 -0.00013 0.00014 0.00001 2.03733 R47 2.61171 0.00005 0.00006 0.00002 0.00008 2.61180 R48 2.62304 -0.00004 -0.00005 -0.00001 -0.00006 2.62298 R49 2.04016 0.00001 0.00005 -0.00001 0.00004 2.04020 R50 2.60847 0.00004 -0.00002 0.00004 0.00002 2.60850 R51 2.04061 -0.00001 0.00000 -0.00002 -0.00002 2.04059 A1 1.56221 -0.00002 0.00025 -0.00020 0.00005 1.56226 A2 1.85443 0.00003 -0.00055 0.00043 -0.00012 1.85431 A3 1.91561 0.00007 -0.00164 0.00158 -0.00005 1.91555 A4 2.12776 -0.00002 0.00149 -0.00145 0.00004 2.12780 A5 2.23718 -0.00005 0.00020 -0.00011 0.00009 2.23727 A6 1.78501 -0.00010 0.00308 -0.00302 0.00006 1.78506 A7 1.78556 -0.00010 0.00238 -0.00234 0.00004 1.78561 A8 1.95807 -0.00004 -0.00035 0.00028 -0.00007 1.95800 A9 2.01126 0.00011 -0.00341 0.00337 -0.00004 2.01122 A10 2.12131 -0.00006 0.00176 -0.00178 -0.00002 2.12129 A11 2.15058 -0.00005 0.00165 -0.00158 0.00007 2.15065 A12 1.92731 0.00002 -0.00040 0.00041 0.00000 1.92731 A13 2.13895 -0.00002 -0.00029 0.00048 0.00019 2.13915 A14 2.21685 -0.00000 0.00070 -0.00091 -0.00021 2.21665 A15 1.97156 -0.00010 -0.00060 0.00029 -0.00031 1.97125 A16 1.87821 0.00001 0.00067 -0.00060 0.00008 1.87829 A17 1.88530 0.00004 0.00070 -0.00036 0.00034 1.88565 A18 1.93295 0.00003 -0.00056 0.00042 -0.00015 1.93281 A19 1.89529 0.00007 0.00009 0.00020 0.00029 1.89558 A20 1.89886 -0.00004 -0.00026 0.00002 -0.00025 1.89861 A21 1.91300 -0.00000 -0.00029 0.00051 0.00022 1.91322 A22 1.92841 0.00001 -0.00038 0.00005 -0.00033 1.92808 A23 1.86729 0.00001 0.00147 -0.00167 -0.00020 1.86709 A24 1.90064 0.00002 -0.00075 0.00094 0.00018 1.90082 A25 1.93994 0.00002 -0.00063 0.00040 -0.00023 1.93971 A26 1.91465 -0.00005 0.00061 -0.00027 0.00034 1.91499 A27 1.94203 -0.00003 -0.00039 -0.00012 -0.00051 1.94153 A28 1.91701 -0.00004 -0.00075 0.00038 -0.00036 1.91665 A29 1.87927 0.00002 0.00058 -0.00004 0.00054 1.87981 A30 1.91536 0.00007 0.00031 0.00014 0.00045 1.91582 A31 1.91177 -0.00001 -0.00000 -0.00011 -0.00011 1.91166 A32 1.89756 -0.00000 0.00026 -0.00026 0.00000 1.89756 A33 1.91800 0.00003 -0.00026 0.00029 0.00003 1.91803 A34 1.92640 -0.00002 -0.00027 0.00011 -0.00016 1.92624 A35 1.92896 -0.00001 0.00040 -0.00034 0.00006 1.92902 A36 1.89854 -0.00000 0.00006 -0.00001 0.00005 1.89859 A37 1.89705 0.00000 -0.00001 0.00002 0.00001 1.89705 A38 1.89425 0.00000 0.00010 -0.00008 0.00002 1.89427 A39 1.98578 0.00004 0.00000 -0.00000 -0.00000 1.98578 A40 2.15196 -0.00009 0.00069 -0.00051 0.00018 2.15214 A41 2.14540 0.00005 -0.00067 0.00051 -0.00016 2.14524 A42 1.92911 0.00004 -0.00044 0.00041 -0.00003 1.92908 A43 2.10605 -0.00004 -0.00010 -0.00024 -0.00033 2.10572 A44 2.24789 0.00001 0.00055 -0.00018 0.00037 2.24826 A45 1.98955 -0.00000 0.00055 -0.00049 0.00006 1.98961 A46 2.08547 0.00002 -0.00053 0.00034 -0.00019 2.08528 A47 2.20812 -0.00002 -0.00002 0.00016 0.00014 2.20826 A48 2.11541 -0.00000 -0.00003 0.00012 0.00009 2.11551 A49 2.09171 0.00002 -0.00019 0.00017 -0.00002 2.09168 A50 2.07606 -0.00002 0.00022 -0.00029 -0.00007 2.07599 A51 2.10810 0.00003 -0.00016 0.00019 0.00003 2.10814 A52 2.09806 0.00002 0.00055 -0.00014 0.00041 2.09847 A53 2.07692 -0.00005 -0.00039 -0.00005 -0.00043 2.07649 A54 2.08990 -0.00003 -0.00010 0.00005 -0.00005 2.08985 A55 2.10003 -0.00000 -0.00024 0.00011 -0.00014 2.09989 A56 2.09323 0.00003 0.00034 -0.00016 0.00019 2.09342 A57 2.09390 -0.00016 -0.00021 -0.00000 -0.00021 2.09369 A58 2.09474 0.00013 -0.00007 0.00018 0.00010 2.09484 A59 2.09455 0.00003 0.00028 -0.00017 0.00011 2.09465 A60 2.08979 -0.00001 -0.00020 0.00011 -0.00009 2.08969 A61 2.09309 0.00003 0.00036 -0.00015 0.00021 2.09330 A62 2.10030 -0.00002 -0.00016 0.00004 -0.00012 2.10019 A63 2.10795 0.00000 -0.00004 0.00012 0.00008 2.10803 A64 2.08199 0.00001 0.00035 -0.00020 0.00015 2.08214 A65 2.09322 -0.00001 -0.00030 0.00007 -0.00023 2.09299 A66 2.10350 -0.00001 0.00054 -0.00079 -0.00025 2.10325 A67 2.13476 0.00005 -0.00025 0.00065 0.00040 2.13516 A68 2.04491 -0.00004 -0.00029 0.00014 -0.00015 2.04476 A69 2.08929 0.00003 0.00018 0.00001 0.00019 2.08948 A70 2.09033 -0.00000 -0.00026 0.00006 -0.00020 2.09013 A71 2.10357 -0.00003 0.00008 -0.00007 0.00001 2.10357 A72 2.06838 -0.00000 0.00018 -0.00006 0.00012 2.06850 A73 2.07450 0.00002 -0.00000 0.00010 0.00009 2.07459 A74 2.14030 -0.00002 -0.00017 -0.00004 -0.00021 2.14009 A75 2.06258 0.00001 0.00009 0.00003 0.00011 2.06269 A76 2.09996 -0.00000 -0.00011 -0.00001 -0.00012 2.09984 A77 2.12064 -0.00000 0.00003 -0.00002 0.00001 2.12065 A78 2.07786 0.00000 -0.00003 0.00004 0.00001 2.07786 A79 2.12174 -0.00001 -0.00003 0.00000 -0.00003 2.12171 A80 2.08359 0.00000 0.00006 -0.00004 0.00002 2.08361 A81 2.07390 0.00001 -0.00016 0.00032 0.00015 2.07406 A82 2.05767 -0.00004 -0.00007 -0.00014 -0.00021 2.05746 A83 2.15142 0.00002 0.00024 -0.00019 0.00005 2.15148 A84 3.13402 0.00065 0.00320 0.00406 0.00726 3.14128 A85 3.14421 -0.00018 -0.00209 0.00147 -0.00062 3.14359 D1 0.00085 -0.00002 0.00015 0.00001 0.00016 0.00101 D2 3.13283 -0.00001 0.00230 -0.00059 0.00170 3.13453 D3 0.00529 0.00001 -0.00024 -0.00002 -0.00026 0.00503 D4 -3.11984 0.00000 -0.00051 -0.00021 -0.00072 -3.12056 D5 1.24719 -0.00003 0.00049 -0.00047 0.00002 1.24721 D6 -0.84739 -0.00005 0.00185 -0.00199 -0.00014 -0.84753 D7 -2.93080 0.00000 0.00044 -0.00069 -0.00025 -2.93105 D8 0.00621 0.00001 -0.00039 0.00027 -0.00012 0.00609 D9 3.07586 0.00002 0.00026 0.00064 0.00090 3.07676 D10 -0.00794 -0.00001 0.00045 -0.00024 0.00020 -0.00773 D11 -3.13779 0.00001 0.00013 0.00130 0.00143 -3.13637 D12 -3.07183 -0.00002 -0.00031 -0.00058 -0.00089 -3.07272 D13 0.08150 0.00000 -0.00063 0.00096 0.00033 0.08183 D14 -1.34996 -0.00004 0.00259 -0.00008 0.00251 -1.34745 D15 2.79411 -0.00002 0.00322 -0.00038 0.00284 2.79695 D16 0.74670 0.00001 0.00280 0.00011 0.00291 0.74961 D17 1.70547 -0.00003 0.00330 0.00042 0.00372 1.70919 D18 -0.43365 -0.00001 0.00393 0.00012 0.00405 -0.42960 D19 -2.48106 0.00002 0.00351 0.00060 0.00412 -2.47694 D20 -0.00270 -0.00001 0.00024 -0.00024 -0.00000 -0.00270 D21 3.13032 0.00000 -0.00037 0.00048 0.00011 3.13043 D22 -0.00183 0.00001 0.00001 0.00011 0.00012 -0.00171 D23 -3.13469 -0.00001 0.00063 -0.00063 0.00001 -3.13469 D24 0.00576 0.00000 -0.00026 0.00007 -0.00019 0.00557 D25 3.13496 -0.00002 0.00007 -0.00154 -0.00147 3.13349 D26 -0.00677 0.00001 -0.00002 0.00001 -0.00002 -0.00678 D27 -3.13879 0.00001 -0.00217 0.00061 -0.00155 -3.14034 D28 0.01108 -0.00001 -0.00017 -0.00003 -0.00019 0.01089 D29 -3.13914 -0.00000 0.00010 0.00045 0.00055 -3.13859 D30 1.24433 0.00005 0.00248 -0.00064 0.00185 1.24617 D31 -2.92740 0.00007 0.00137 0.00032 0.00169 -2.92571 D32 -0.81618 0.00003 0.00124 0.00086 0.00209 -0.81408 D33 -2.93060 0.00001 0.00253 -0.00090 0.00163 -2.92898 D34 -0.81915 0.00003 0.00142 0.00005 0.00147 -0.81767 D35 1.29208 -0.00001 0.00128 0.00059 0.00187 1.29395 D36 -0.84660 0.00002 0.00192 -0.00051 0.00141 -0.84519 D37 1.26486 0.00004 0.00081 0.00045 0.00126 1.26612 D38 -2.90710 -0.00000 0.00068 0.00099 0.00166 -2.90544 D39 -0.98177 -0.00002 0.00071 0.00059 0.00130 -0.98047 D40 1.14266 0.00002 0.00034 0.00095 0.00129 1.14395 D41 -3.07695 0.00001 0.00058 0.00082 0.00140 -3.07554 D42 -3.08376 -0.00003 0.00178 -0.00066 0.00112 -3.08264 D43 -0.95933 0.00001 0.00141 -0.00030 0.00111 -0.95823 D44 1.10425 -0.00001 0.00164 -0.00043 0.00122 1.10546 D45 1.07277 -0.00003 0.00266 -0.00158 0.00107 1.07384 D46 -3.08599 0.00001 0.00229 -0.00123 0.00106 -3.08493 D47 -1.02241 -0.00001 0.00252 -0.00135 0.00117 -1.02123 D48 0.08821 -0.00004 -0.00142 -0.00022 -0.00163 0.08657 D49 -3.05998 -0.00006 -0.00181 -0.00002 -0.00183 -3.06181 D50 2.17615 -0.00002 -0.00122 -0.00041 -0.00162 2.17453 D51 -0.97203 -0.00005 -0.00161 -0.00021 -0.00182 -0.97385 D52 -2.00406 -0.00003 -0.00217 0.00085 -0.00132 -2.00537 D53 1.13094 -0.00005 -0.00256 0.00105 -0.00151 1.12943 D54 1.01776 0.00000 -0.00071 0.00130 0.00059 1.01834 D55 3.11167 0.00001 -0.00097 0.00154 0.00057 3.11223 D56 -1.07592 -0.00001 -0.00078 0.00130 0.00052 -1.07540 D57 -1.10763 0.00002 0.00028 0.00080 0.00108 -1.10655 D58 0.98628 0.00003 0.00001 0.00104 0.00105 0.98734 D59 3.08188 0.00001 0.00021 0.00080 0.00101 3.08289 D60 3.09359 -0.00000 -0.00023 0.00110 0.00087 3.09446 D61 -1.09569 -0.00000 -0.00050 0.00135 0.00085 -1.09484 D62 0.99991 -0.00002 -0.00030 0.00110 0.00080 1.00072 D63 2.29956 -0.00000 -0.00446 0.00108 -0.00339 2.29617 D64 -0.85252 0.00000 -0.00212 0.00042 -0.00170 -0.85422 D65 -1.84335 -0.00002 -0.00523 0.00127 -0.00396 -1.84731 D66 1.28776 -0.00001 -0.00289 0.00061 -0.00228 1.28549 D67 0.24733 0.00000 -0.00489 0.00106 -0.00383 0.24350 D68 -2.90475 0.00001 -0.00255 0.00040 -0.00215 -2.90690 D69 -0.01025 -0.00001 0.00028 0.00003 0.00031 -0.00994 D70 3.14069 -0.00001 -0.00001 -0.00048 -0.00049 3.14020 D71 3.11317 0.00000 0.00056 0.00025 0.00081 3.11398 D72 -0.01907 -0.00000 0.00027 -0.00027 0.00001 -0.01906 D73 2.93118 0.00005 0.00812 0.00108 0.00920 2.94038 D74 -0.20929 0.00005 0.00809 0.00136 0.00945 -0.19984 D75 -0.22023 0.00005 0.00843 0.00161 0.01004 -0.21019 D76 2.92249 0.00005 0.00840 0.00189 0.01029 2.93278 D77 3.13682 0.00000 0.00048 0.00038 0.00086 3.13767 D78 -0.01956 0.00001 0.00117 0.00032 0.00149 -0.01807 D79 -0.00589 0.00001 0.00050 0.00010 0.00060 -0.00528 D80 3.12092 0.00001 0.00119 0.00004 0.00123 3.12216 D81 -3.13983 -0.00000 -0.00053 -0.00028 -0.00081 -3.14063 D82 -0.00506 -0.00000 -0.00037 -0.00025 -0.00062 -0.00569 D83 0.00286 -0.00000 -0.00055 -0.00001 -0.00056 0.00231 D84 3.13763 -0.00001 -0.00039 0.00002 -0.00037 3.13725 D85 0.00507 -0.00001 -0.00014 -0.00008 -0.00022 0.00485 D86 3.13868 0.00000 0.00020 -0.00014 0.00006 3.13874 D87 -3.12191 -0.00001 -0.00083 -0.00002 -0.00085 -3.12277 D88 0.01170 -0.00001 -0.00049 -0.00008 -0.00057 0.01113 D89 3.13765 0.00001 0.00017 -0.00023 -0.00007 3.13759 D90 -0.00120 0.00001 -0.00018 -0.00003 -0.00021 -0.00141 D91 0.00401 0.00000 -0.00017 -0.00018 -0.00035 0.00367 D92 -3.13484 -0.00000 -0.00052 0.00002 -0.00049 -3.13533 D93 -3.14063 -0.00001 -0.00022 0.00033 0.00011 -3.14051 D94 0.00361 -0.00000 -0.00017 0.00016 -0.00001 0.00360 D95 -0.00178 -0.00000 0.00013 0.00013 0.00026 -0.00152 D96 -3.14073 0.00000 0.00018 -0.00004 0.00014 -3.14059 D97 0.00091 0.00000 0.00024 -0.00010 0.00013 0.00105 D98 -3.13380 0.00000 0.00008 -0.00013 -0.00006 -3.13386 D99 3.13986 -0.00000 0.00019 0.00006 0.00025 3.14011 D100 0.00514 0.00000 0.00003 0.00003 0.00006 0.00520 D101 3.13353 -0.00000 0.00003 0.00000 0.00003 3.13356 D102 -0.00955 -0.00000 -0.00010 0.00021 0.00011 -0.00944 D103 -0.00180 0.00002 0.00040 -0.00019 0.00021 -0.00159 D104 3.13830 0.00002 0.00028 0.00002 0.00030 3.13859 D105 0.02909 -0.00004 -0.00069 0.00061 -0.00008 0.02900 D106 -3.13384 0.00001 -0.00045 0.00025 -0.00020 -3.13405 D107 -3.11889 -0.00006 -0.00107 0.00080 -0.00027 -3.11916 D108 0.00137 -0.00002 -0.00083 0.00044 -0.00039 0.00097 D109 3.14152 -0.00001 -0.00020 0.00019 -0.00002 3.14151 D110 -0.00102 -0.00001 0.00044 -0.00033 0.00012 -0.00090 D111 0.00144 -0.00001 -0.00008 -0.00003 -0.00010 0.00134 D112 -3.14111 -0.00001 0.00057 -0.00054 0.00003 -3.14107 D113 -3.13827 -0.00001 -0.00022 0.00008 -0.00014 -3.13841 D114 -0.00117 0.00001 0.00036 -0.00027 0.00009 -0.00108 D115 0.00428 -0.00000 -0.00087 0.00060 -0.00028 0.00400 D116 3.14138 0.00001 -0.00029 0.00024 -0.00005 3.14133 D117 -0.00460 0.00001 0.00044 -0.00035 0.00010 -0.00450 D118 3.13404 0.00002 0.00072 -0.00046 0.00025 3.13430 D119 3.14154 -0.00000 -0.00015 0.00001 -0.00013 3.14141 D120 -0.00300 0.00001 0.00013 -0.00010 0.00002 -0.00298 D121 3.12233 0.00005 0.00064 -0.00052 0.00012 3.12245 D122 0.00189 0.00000 0.00041 -0.00017 0.00024 0.00213 D123 -0.01637 0.00003 0.00038 -0.00041 -0.00003 -0.01640 D124 -3.13682 -0.00001 0.00014 -0.00005 0.00009 -3.13673 Item Value Threshold Converged? Maximum Force 0.000655 0.000002 NO RMS Force 0.000055 0.000001 NO Maximum Displacement 0.023585 0.000006 NO RMS Displacement 0.004675 0.000004 NO Predicted change in Energy=-5.679265D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.903050 8.103924 6.707460 2 9 0 -1.700554 11.030151 3.028602 3 9 0 2.325121 9.169390 -0.070859 4 8 0 1.176730 8.319291 4.494453 5 7 0 1.075812 11.287445 4.983819 6 7 0 2.360247 11.070967 5.333570 7 7 0 2.158206 13.025708 4.219574 8 7 0 -0.481876 7.325084 6.510429 9 7 0 3.578790 4.012521 12.022933 10 6 0 2.965402 12.140616 4.854698 11 6 0 0.976315 12.449507 4.318662 12 6 0 0.041552 10.315477 5.240297 13 6 0 0.061505 9.134850 4.239629 14 6 0 -1.258827 8.317964 4.394965 15 6 0 -1.259028 7.087498 3.487195 16 6 0 -1.429551 7.894443 5.823471 17 6 0 -2.170041 7.376681 8.073012 18 6 0 -0.877369 7.028455 7.794797 19 6 0 2.822922 4.524614 11.308367 20 6 0 0.069555 6.385702 8.710919 21 6 0 -0.201851 6.283097 10.079356 22 6 0 0.694391 5.671677 10.933871 23 6 0 1.891270 5.152976 10.428844 24 6 0 2.175787 5.252891 9.064207 25 6 0 1.269595 5.863894 8.217984 26 6 0 0.192011 9.630173 2.811711 27 6 0 1.222310 9.172419 1.996861 28 6 0 1.320243 9.627454 0.695054 29 6 0 0.426682 10.531670 0.152698 30 6 0 -0.603427 10.998418 0.957449 31 6 0 -0.698816 10.541520 2.256500 32 1 0 4.025665 12.289700 4.975174 33 1 0 0.038123 12.826275 3.946878 34 1 0 0.989854 7.855778 5.328900 35 1 0 -2.086901 8.971649 4.122639 36 1 0 -2.725806 7.234823 8.983560 37 1 0 -1.114580 6.695096 10.485437 38 1 0 0.478270 5.598988 11.989708 39 1 0 3.100116 4.851028 8.675359 40 1 0 1.483048 5.936384 7.162080 41 1 0 1.938743 8.466822 2.385670 42 1 0 0.538560 10.862314 -0.868945 43 1 0 -1.328012 11.710679 0.591795 44 1 0 -0.912569 10.833569 5.205058 45 1 0 0.189830 9.922708 6.243352 46 1 0 -0.406143 6.453570 3.722397 47 1 0 -2.172324 6.512757 3.628496 48 1 0 -1.195291 7.384398 2.441867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.852092 0.000000 3 F 8.626390 5.410652 0.000000 4 O 4.646330 4.216188 4.783675 0.000000 5 N 5.379320 3.405479 5.621094 3.009918 0.000000 6 N 6.196225 4.669545 5.729318 3.110715 1.348689 7 N 7.485308 4.504519 5.771209 4.815518 2.185682 8 N 2.550980 5.228367 7.388779 2.793489 4.522968 9 N 9.327812 12.570465 13.206998 8.999787 10.427777 10 C 7.359778 5.132145 5.787854 4.234578 2.077288 11 C 6.296024 3.293092 5.643256 4.138811 1.342655 12 C 3.964116 2.904701 5.893775 2.414471 1.442289 13 C 3.992691 2.857203 4.868825 1.404919 2.493252 14 C 2.845508 3.068881 5.789058 2.437588 3.822971 15 C 3.755801 3.993716 5.462614 2.909432 5.032983 16 C 1.731045 4.209204 7.103955 2.956262 4.300503 17 C 1.711992 6.246145 9.473274 4.989536 5.947499 18 C 2.538172 6.277564 8.758315 4.096077 5.464019 19 C 8.171081 11.460295 12.300753 7.971132 9.422748 20 C 3.975238 7.549365 9.484520 4.768982 6.239464 21 C 4.688451 8.630977 10.850952 6.102271 7.255372 22 C 6.059699 9.845927 11.661791 6.979156 8.190571 23 C 6.748503 10.109696 11.250047 6.764105 8.242874 24 C 6.283091 9.210389 9.940357 5.593172 7.367181 25 C 4.970954 7.902004 8.985842 4.461197 6.317616 26 C 5.204392 2.364061 3.615480 2.349405 2.871534 27 C 6.352166 3.613695 2.343431 2.639672 3.662883 28 C 7.503757 4.066721 1.343959 4.020861 4.605304 29 C 7.742478 3.611709 2.347308 4.930317 4.932778 30 C 6.835860 2.344007 3.602659 4.780907 4.372075 31 C 5.532772 1.355869 4.055063 3.669388 3.338260 32 H 8.278201 6.177798 6.171760 4.910364 3.115480 33 H 6.210628 2.663135 5.894521 4.680723 2.126039 34 H 4.137234 4.754609 5.715410 0.972661 3.450045 35 H 2.846111 2.362966 6.090194 3.348896 4.013390 36 H 2.442823 7.135627 10.546892 6.046316 6.846457 37 H 4.410956 8.645256 11.374931 6.616645 7.493683 38 H 6.753530 10.702627 12.712824 8.004170 9.044229 39 H 7.105769 9.649551 9.784947 5.762658 7.691081 40 H 4.913528 7.291599 7.967234 3.590029 5.791762 41 H 6.500194 4.497611 2.584071 2.247086 3.930769 42 H 8.766716 4.498075 2.587418 5.969947 5.892727 43 H 7.272605 2.557330 4.499182 5.745083 5.024676 44 H 3.697321 2.323042 6.409947 3.345403 2.051490 45 H 3.617910 3.890321 6.707922 2.569740 2.057643 46 H 4.227152 4.806448 5.405948 2.565632 5.210923 47 H 3.542004 4.581407 6.400777 3.902513 5.931689 48 H 4.650747 3.727071 4.679027 3.273166 5.182008 6 7 8 9 10 6 N 0.000000 7 N 2.258942 0.000000 8 N 4.847092 6.686940 0.000000 9 N 9.800718 12.006165 7.605904 0.000000 10 C 1.318970 1.355852 6.149352 10.854758 0.000000 11 C 2.201291 1.318595 5.761066 11.717995 2.083079 12 C 2.440453 3.587123 3.290846 9.911784 3.468244 13 C 3.198354 4.419879 2.954158 9.959386 4.224401 14 C 4.643027 5.819770 2.462651 10.006262 5.715604 15 C 5.690015 6.890297 3.130552 10.281964 6.726803 16 C 4.969193 6.463309 1.301603 8.864882 6.187417 17 C 6.455679 8.092849 2.300919 7.743933 7.708787 18 C 5.734256 7.613407 1.376228 6.843270 7.038839 19 C 8.875077 11.088797 6.464095 1.159388 9.983668 20 C 6.213330 8.283980 2.455335 5.377374 7.508356 21 C 7.211833 9.239574 3.728457 4.819362 8.463987 22 C 7.955550 10.065103 4.866641 3.501230 9.163024 23 C 7.823322 10.030263 5.069896 2.586404 9.002887 24 C 6.913876 9.159009 4.228349 3.501571 8.110747 25 C 6.051691 8.250362 2.849292 4.820540 7.320156 26 C 3.624487 4.168652 4.409997 11.308178 4.262373 27 C 4.004124 4.545788 5.166158 11.519534 4.473902 28 C 4.968014 4.967147 6.509004 12.843261 5.130806 29 C 5.556163 5.075222 7.178330 13.904588 5.580557 30 C 5.285742 4.730537 6.659110 13.738218 5.406451 31 C 4.371103 4.264672 5.337456 12.502358 4.768044 32 H 2.094606 2.144770 6.879124 10.880363 1.077449 33 H 3.224327 2.146833 6.091411 12.467608 3.140578 34 H 3.495059 5.415148 1.960519 8.141455 4.742099 35 H 5.064643 5.870751 3.314940 10.913645 6.008663 36 H 7.342095 8.948938 3.340621 7.705125 8.573457 37 H 7.600289 9.489405 4.074050 5.620305 8.832053 38 H 8.819782 10.879032 5.824413 3.482988 9.994353 39 H 7.099478 9.357702 4.861947 3.484032 8.231262 40 H 5.520585 7.705367 2.492801 5.632165 6.783353 41 H 3.955926 4.918822 4.916971 10.742783 4.543886 42 H 6.467865 5.761645 8.246724 14.911847 6.346946 43 H 6.041268 5.200365 7.414824 14.629055 6.065525 44 H 3.283931 3.899527 3.768150 10.638723 4.107285 45 H 2.618571 4.195091 2.696325 8.934144 3.814614 46 H 5.618642 7.072203 2.922053 9.525613 6.707601 47 H 6.650470 7.843557 3.438463 10.478218 7.718329 48 H 5.881716 6.799306 4.131062 11.223112 6.764225 11 12 13 14 15 11 C 0.000000 12 C 2.505450 0.000000 13 C 3.439488 1.547778 0.000000 14 C 4.698013 2.528958 1.560355 0.000000 15 C 5.868495 3.896758 2.549826 1.529082 0.000000 16 C 5.366680 2.892342 2.504079 1.499715 2.477584 17 C 7.051827 4.642407 4.771349 3.904402 4.684366 18 C 6.701303 4.263144 4.237641 3.656118 4.324880 19 C 10.727063 8.836945 8.879569 8.879488 9.187025 20 C 7.542140 5.243008 5.248839 4.911791 5.435526 21 C 8.520464 6.303637 6.504173 6.129453 6.724677 22 C 9.475202 7.376168 7.563530 7.319507 7.827731 23 C 9.560901 7.549430 7.583517 7.506527 7.864683 24 C 8.703460 6.693805 6.543419 6.556909 6.801970 25 C 7.659049 5.494661 5.290173 5.199120 5.501954 26 C 3.291607 2.527906 1.517012 2.516647 3.004494 27 C 4.023752 3.636021 2.525646 3.554861 3.567216 28 C 4.605736 4.771547 3.793560 4.696350 4.571659 29 C 4.619031 5.106734 4.334451 5.073289 5.081614 30 C 3.987354 4.384654 3.832457 4.408049 4.703692 31 C 3.270931 3.082577 2.547471 3.135418 3.709274 32 H 3.123313 4.454324 5.119440 6.636051 7.563396 33 H 1.077210 2.824367 3.703089 4.712507 5.901480 34 H 4.703522 2.637659 1.919470 2.478389 3.006593 35 H 4.638665 2.754151 2.157770 1.089575 2.153877 36 H 7.915801 5.582179 5.821004 4.937654 5.690621 37 H 8.689891 6.477290 6.807766 6.304630 7.010723 38 H 10.296728 8.245638 8.528759 8.251694 8.804918 39 H 9.012670 7.142455 6.874589 7.024371 7.135893 40 H 7.124786 4.994759 4.559790 4.565821 4.727454 41 H 4.530399 3.894324 2.721663 3.779402 3.652620 42 H 5.442617 6.153770 5.413802 6.116622 6.037923 43 H 4.443571 5.042902 4.676788 5.096999 5.455447 44 H 2.639098 1.086282 2.183236 2.665410 4.135714 45 H 3.272263 1.087369 2.156871 2.844352 4.211176 46 H 6.182069 4.173581 2.770466 2.157633 1.088392 47 H 6.755388 4.686132 3.498406 2.163499 1.088303 48 H 5.821817 4.237005 2.806344 2.165681 1.088542 16 17 18 19 20 16 C 0.000000 17 C 2.424219 0.000000 18 C 2.222829 1.367357 0.000000 19 C 7.715139 6.597840 5.683885 0.000000 20 C 3.586220 2.530761 1.465973 4.217987 0.000000 21 C 4.713411 3.015811 2.496216 3.708366 1.398860 22 C 5.963892 4.392780 3.763650 2.446763 2.416975 23 C 6.304994 5.195098 4.256875 1.427017 2.790972 24 C 5.520745 4.937526 3.753104 2.446513 2.417496 25 C 4.140315 3.760403 2.478859 3.709039 1.398344 26 C 3.835742 6.191833 5.722207 10.255807 6.733665 27 C 4.827891 7.186955 6.528498 10.529397 7.360245 28 C 6.071685 8.466541 7.873414 11.871792 8.736548 29 C 6.523667 8.912255 8.507334 12.894791 9.516288 30 C 5.830549 8.136491 7.911066 12.680359 9.046897 31 C 4.501585 6.783252 6.560963 11.425502 7.714969 32 H 7.056719 8.492416 7.724682 10.092199 8.028935 33 H 5.477101 7.183247 7.018498 11.439589 8.011121 34 H 2.469740 4.212436 3.201817 7.085959 3.800806 35 H 2.117855 4.261019 4.327091 9.773289 5.691199 36 H 3.478727 1.076149 2.207366 6.598360 2.934175 37 H 4.824061 2.719991 2.721569 4.570791 2.155647 38 H 6.850648 5.051163 4.634480 2.667564 3.396531 39 H 6.157395 5.875056 4.619195 2.667605 3.397173 40 H 3.756208 4.031043 2.676661 4.580399 2.144470 41 H 4.846803 7.100449 6.265624 9.794759 6.916192 42 H 7.580907 9.972199 9.579340 13.916597 10.584603 43 H 6.476449 8.686838 8.602879 13.554139 9.809625 44 H 3.047649 4.664383 4.602920 9.539769 5.747969 45 H 2.629173 3.924143 3.452911 7.856652 4.314368 46 H 2.745540 4.784487 4.139685 8.467271 5.011611 47 H 2.697903 4.527702 4.393281 9.374733 5.556364 48 H 3.427866 5.714892 5.374163 10.145897 6.472885 21 22 23 24 25 21 C 0.000000 22 C 1.381042 0.000000 23 C 2.404260 1.398793 0.000000 24 C 2.782986 2.421892 1.397558 0.000000 25 C 2.409480 2.782778 2.404119 1.382245 0.000000 26 C 8.011037 9.049395 8.997415 7.886042 6.676363 27 C 8.700755 9.612702 9.364922 8.137517 7.046342 28 C 10.078027 10.994237 10.728173 9.482166 8.411981 29 C 10.815913 11.828985 11.690788 10.504278 9.356680 30 C 10.276415 11.383650 11.406139 10.317685 9.087734 31 C 8.920663 10.047545 10.125816 9.087233 7.829055 32 H 8.944487 9.507980 9.232063 8.346192 7.707316 33 H 8.970956 10.021827 10.214183 9.386842 8.260364 34 H 5.143960 6.022731 5.841842 4.704676 3.520321 35 H 6.801780 8.063392 8.377131 7.511242 6.139711 36 H 2.911512 4.236140 5.266908 5.287738 4.292876 37 H 1.080610 2.126230 3.378826 3.863465 3.393601 38 H 2.140096 1.080177 2.152159 3.399986 3.862936 39 H 3.863290 3.400273 2.151091 1.080315 2.141470 40 H 3.386679 3.862442 3.384098 2.136618 1.079699 41 H 8.279107 9.079262 8.699223 7.415416 6.421750 42 H 11.890448 12.894707 12.730530 11.524480 10.396677 43 H 10.988207 12.145706 12.252949 11.214338 9.954456 44 H 6.706020 7.876976 8.210882 7.454860 6.207836 45 H 5.302369 6.350340 6.569900 5.805897 4.641016 46 H 6.362525 7.336749 7.207363 6.053340 4.833851 47 H 6.749008 7.892653 8.037818 7.073915 5.773320 48 H 7.780169 8.866704 8.848610 7.730645 6.461511 26 27 28 29 30 26 C 0.000000 27 C 1.391055 0.000000 28 C 2.398573 1.382516 0.000000 29 C 2.817467 2.425186 1.382103 0.000000 30 C 2.437848 2.783517 2.376741 1.388021 0.000000 31 C 1.390103 2.373305 2.711131 2.385965 1.380358 32 H 5.143010 5.142624 5.720689 6.268941 6.264025 33 H 3.395196 4.307613 4.738211 4.451067 3.562209 34 H 3.181394 3.590273 4.971974 5.854112 5.614652 35 H 2.710281 3.938288 4.877197 4.950979 4.040657 36 H 7.234851 8.255656 9.528616 9.939392 9.115240 37 H 8.319129 9.146261 10.506126 11.129253 10.467206 38 H 10.028360 10.638608 12.021092 12.823760 12.330233 39 H 8.104298 8.173304 9.469290 10.585494 10.539106 40 H 5.851201 6.100770 7.448015 8.447721 8.274962 41 H 2.141488 1.078108 2.141913 3.396482 3.861531 42 H 3.896858 3.396484 2.140561 1.079628 2.158327 43 H 3.401029 3.862786 3.371015 2.159124 1.079834 44 H 2.897648 4.196385 5.174968 5.235559 4.262033 45 H 3.444087 4.434143 5.669975 6.125602 5.452263 46 H 3.358264 3.608527 4.713677 5.483361 5.323485 47 H 3.996936 4.610811 5.523083 5.915037 5.451338 48 H 2.665501 3.039711 3.796125 4.216208 3.951574 31 32 33 34 35 31 C 0.000000 32 H 5.724337 0.000000 33 H 2.936079 4.152806 0.000000 34 H 4.416385 5.385252 5.246105 0.000000 35 H 2.806020 7.007120 4.405083 3.488073 0.000000 36 H 7.765067 9.338164 8.016969 5.248643 5.201281 37 H 9.093032 9.385345 9.037302 5.689085 6.827393 38 H 10.979503 10.322467 10.821946 7.051325 8.935643 39 H 9.381648 8.359536 9.764163 4.967948 8.038154 40 H 7.073367 7.184155 7.739246 2.699604 5.585299 41 H 3.358240 5.067068 5.005453 3.152201 4.413357 42 H 3.376747 6.953492 5.224915 6.903348 5.948409 43 H 2.129334 6.943423 3.790443 6.532452 4.532665 44 H 2.970686 5.153573 2.541202 3.535787 2.453045 45 H 4.131296 4.682367 3.705065 2.397594 3.253527 46 H 4.352682 7.434432 6.392114 2.548694 3.053828 47 H 4.503835 8.579142 6.696861 3.833334 2.509507 48 H 3.201291 7.598553 5.779307 3.651303 2.477767 36 37 38 39 40 36 H 0.000000 37 H 2.267816 0.000000 38 H 4.688175 2.449787 0.000000 39 H 6.302288 4.943746 4.291670 0.000000 40 H 4.766360 4.285792 4.942611 2.466357 0.000000 41 H 8.173616 8.835611 10.128919 7.347308 5.424469 42 H 10.994846 12.207398 13.894286 11.566800 9.468590 43 H 9.612951 11.094402 13.058631 11.489435 9.187664 44 H 5.524118 6.711942 8.681402 7.995962 5.792351 45 H 4.820208 5.487645 7.197108 6.332958 4.290367 46 H 5.802674 6.804331 8.358285 6.276449 3.958275 47 H 5.431798 6.940440 8.818757 7.485371 5.116655 48 H 6.720015 8.073454 9.856458 7.982788 5.616997 41 42 43 44 45 41 H 0.000000 42 H 4.276846 0.000000 43 H 4.940879 2.517454 0.000000 44 H 4.656224 6.245007 4.714245 0.000000 45 H 4.478841 7.182565 6.118886 1.767203 0.000000 46 H 3.367270 6.435053 6.187706 4.651788 4.329585 47 H 4.718459 6.818689 6.078882 4.768851 4.903571 48 H 3.316168 5.105253 4.707131 4.428536 4.776281 46 47 48 46 H 0.000000 47 H 1.769666 0.000000 48 H 1.768885 1.767043 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2386768 0.0704390 0.0657921 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6090880059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.5692416526 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-115073.chk" B after Tr= -0.005563 -0.000317 0.001192 Rot= 1.000000 0.000042 -0.000086 0.000122 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1844. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2405 1380. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1844. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2405 1380. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972582 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000049206 0.000061231 0.000009376 2 9 0.000068871 -0.000087407 -0.000000754 3 9 0.000065254 -0.000032952 -0.000036360 4 8 -0.000030430 -0.000129661 0.000071755 5 7 0.000107224 0.000211370 -0.000047924 6 7 0.000033600 -0.000080274 0.000038050 7 7 0.000030836 0.000148759 -0.000052815 8 7 -0.000037030 0.000036115 -0.000022980 9 7 0.000075047 0.000035161 0.000038650 10 6 -0.000133372 -0.000099832 0.000033894 11 6 0.000038359 -0.000077576 0.000024536 12 6 -0.000028697 -0.000128733 0.000029699 13 6 -0.000029263 0.000107072 -0.000044834 14 6 -0.000069417 -0.000047577 -0.000044613 15 6 0.000051116 0.000011168 -0.000008561 16 6 0.000148332 -0.000003824 -0.000022990 17 6 0.000015201 0.000019898 -0.000063712 18 6 0.000028270 -0.000042684 0.000041288 19 6 -0.000121287 -0.000113090 -0.000046762 20 6 0.000017111 0.000006855 -0.000022911 21 6 -0.000020448 -0.000015212 -0.000066417 22 6 0.000081385 -0.000028137 0.000034174 23 6 0.000006924 0.000055954 0.000004855 24 6 0.000044690 -0.000031982 0.000054992 25 6 -0.000063844 0.000058427 0.000020465 26 6 -0.000077202 0.000028310 0.000024814 27 6 -0.000000896 0.000016217 -0.000072766 28 6 -0.000058571 0.000019173 0.000122969 29 6 -0.000028655 0.000006907 -0.000016284 30 6 0.000026909 -0.000003495 -0.000046949 31 6 -0.000010108 0.000034040 0.000123606 32 1 -0.000005770 -0.000009586 -0.000014114 33 1 -0.000035771 -0.000029038 -0.000040316 34 1 0.000046396 0.000021147 0.000018760 35 1 -0.000006695 0.000070792 -0.000007997 36 1 -0.000003414 0.000005090 -0.000025013 37 1 0.000001322 -0.000009406 0.000001592 38 1 0.000010059 -0.000003427 -0.000019091 39 1 -0.000026484 0.000002585 0.000009044 40 1 -0.000015541 -0.000007991 0.000014899 41 1 0.000007555 -0.000017202 -0.000029413 42 1 -0.000008797 0.000003979 -0.000000110 43 1 0.000005957 0.000001980 0.000005527 44 1 0.000019650 0.000008767 0.000017492 45 1 0.000004635 0.000029797 0.000008076 46 1 -0.000031901 -0.000013186 -0.000011452 47 1 -0.000033217 -0.000003460 -0.000007858 48 1 -0.000008688 0.000014937 0.000024483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211370 RMS 0.000052784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184659 RMS 0.000040137 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= -4.26D-06 DEPred=-5.68D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 3.5676D-01 7.6204D-02 Trust test= 7.49D-01 RLast= 2.54D-02 DXMaxT set to 2.12D-01 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00186 0.00377 0.00401 0.00757 0.00867 Eigenvalues --- 0.01059 0.01220 0.01387 0.01673 0.01726 Eigenvalues --- 0.01801 0.01814 0.01848 0.01950 0.02109 Eigenvalues --- 0.02124 0.02184 0.02191 0.02210 0.02225 Eigenvalues --- 0.02227 0.02242 0.02255 0.02261 0.02267 Eigenvalues --- 0.02281 0.02291 0.02299 0.02311 0.02317 Eigenvalues --- 0.02325 0.02336 0.02466 0.02494 0.02559 Eigenvalues --- 0.02663 0.03539 0.04532 0.04930 0.05152 Eigenvalues --- 0.05451 0.05637 0.05696 0.05926 0.05971 Eigenvalues --- 0.07055 0.07426 0.08111 0.09665 0.12757 Eigenvalues --- 0.15808 0.15859 0.15971 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16014 0.16041 0.16105 0.16134 0.16946 Eigenvalues --- 0.18895 0.19384 0.20618 0.22009 0.22374 Eigenvalues --- 0.22406 0.22937 0.23425 0.23538 0.23812 Eigenvalues --- 0.24111 0.24525 0.24594 0.24994 0.24998 Eigenvalues --- 0.25002 0.25109 0.25448 0.25998 0.26649 Eigenvalues --- 0.28013 0.29133 0.29517 0.30100 0.31048 Eigenvalues --- 0.31130 0.33551 0.34871 0.34893 0.34976 Eigenvalues --- 0.35049 0.35107 0.35359 0.35575 0.35833 Eigenvalues --- 0.35949 0.35976 0.35996 0.36026 0.36037 Eigenvalues --- 0.36220 0.36312 0.36422 0.36481 0.38283 Eigenvalues --- 0.39019 0.39894 0.41254 0.42172 0.42920 Eigenvalues --- 0.43578 0.44074 0.45158 0.46101 0.46455 Eigenvalues --- 0.47290 0.47452 0.47497 0.47908 0.48189 Eigenvalues --- 0.48422 0.48883 0.49816 0.50074 0.53116 Eigenvalues --- 0.53403 0.53703 0.54553 0.56742 0.60232 Eigenvalues --- 0.64346 0.67588 1.28594 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.27599340D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04315 0.06100 0.84076 -0.40337 -0.21304 RFO-DIIS coefs: -0.41737 0.04369 0.02593 0.06628 -0.04703 Iteration 1 RMS(Cart)= 0.00406867 RMS(Int)= 0.00000511 Iteration 2 RMS(Cart)= 0.00000915 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27120 0.00000 0.00012 -0.00015 -0.00004 3.27116 R2 3.23520 -0.00002 -0.00019 0.00012 -0.00008 3.23512 R3 2.56222 -0.00008 -0.00001 -0.00001 -0.00003 2.56220 R4 2.53971 0.00008 -0.00011 0.00003 -0.00007 2.53964 R5 2.65491 0.00009 -0.00018 0.00007 -0.00011 2.65480 R6 1.83806 -0.00000 -0.00005 0.00002 -0.00003 1.83803 R7 2.54865 -0.00006 0.00062 -0.00066 -0.00003 2.54862 R8 2.53725 -0.00004 -0.00027 0.00034 0.00006 2.53732 R9 2.72553 0.00006 -0.00002 -0.00004 -0.00006 2.72547 R10 2.49249 -0.00003 0.00008 -0.00010 -0.00001 2.49248 R11 2.56219 0.00007 -0.00006 0.00009 0.00003 2.56222 R12 2.49178 -0.00000 0.00063 -0.00068 -0.00005 2.49173 R13 2.45967 0.00000 -0.00003 0.00006 0.00003 2.45970 R14 2.60069 0.00004 0.00006 -0.00001 0.00005 2.60074 R15 2.19093 0.00006 0.00004 -0.00001 0.00003 2.19095 R16 2.03608 -0.00001 0.00023 -0.00023 -0.00000 2.03608 R17 2.03563 0.00004 -0.00001 0.00002 0.00001 2.03564 R18 2.92488 -0.00001 -0.00025 0.00030 0.00005 2.92493 R19 2.05277 -0.00001 -0.00009 0.00006 -0.00003 2.05274 R20 2.05483 -0.00000 0.00001 0.00001 0.00003 2.05486 R21 2.94864 -0.00007 0.00032 -0.00021 0.00011 2.94875 R22 2.86674 -0.00008 0.00068 -0.00062 0.00006 2.86680 R23 2.88955 0.00001 -0.00007 0.00005 -0.00002 2.88953 R24 2.83405 -0.00007 0.00020 -0.00023 -0.00003 2.83402 R25 2.05900 0.00005 -0.00010 0.00008 -0.00002 2.05898 R26 2.05676 -0.00001 0.00002 -0.00004 -0.00001 2.05675 R27 2.05659 0.00003 -0.00018 0.00015 -0.00003 2.05656 R28 2.05705 -0.00002 0.00010 -0.00009 0.00001 2.05706 R29 2.58393 0.00001 0.00003 0.00002 0.00005 2.58398 R30 2.03363 -0.00002 0.00008 -0.00010 -0.00002 2.03360 R31 2.77029 0.00004 -0.00014 0.00021 0.00007 2.77036 R32 2.69667 0.00000 -0.00023 0.00015 -0.00008 2.69659 R33 2.64346 -0.00001 0.00025 -0.00015 0.00010 2.64356 R34 2.64249 -0.00005 0.00037 -0.00028 0.00008 2.64257 R35 2.60979 0.00007 -0.00028 0.00022 -0.00005 2.60974 R36 2.04206 -0.00000 -0.00005 0.00001 -0.00004 2.04202 R37 2.64334 -0.00006 0.00039 -0.00032 0.00007 2.64340 R38 2.04124 -0.00002 0.00006 -0.00006 0.00000 2.04124 R39 2.64100 -0.00004 0.00019 -0.00019 -0.00000 2.64100 R40 2.61206 0.00007 -0.00026 0.00024 -0.00002 2.61205 R41 2.04150 -0.00003 0.00011 -0.00010 0.00001 2.04151 R42 2.04033 -0.00002 -0.00002 -0.00003 -0.00005 2.04028 R43 2.62871 0.00002 0.00018 -0.00014 0.00004 2.62875 R44 2.62691 -0.00012 0.00004 -0.00011 -0.00007 2.62685 R45 2.61258 -0.00006 0.00023 -0.00019 0.00004 2.61261 R46 2.03733 0.00001 -0.00009 0.00009 -0.00000 2.03733 R47 2.61180 0.00003 0.00006 -0.00002 0.00005 2.61184 R48 2.62298 -0.00002 -0.00005 0.00003 -0.00002 2.62296 R49 2.04020 0.00000 0.00004 -0.00003 0.00002 2.04022 R50 2.60850 0.00003 0.00001 -0.00000 0.00001 2.60850 R51 2.04059 -0.00001 -0.00000 -0.00000 -0.00001 2.04058 A1 1.56226 -0.00004 0.00023 -0.00025 -0.00002 1.56224 A2 1.85431 0.00006 -0.00055 0.00065 0.00010 1.85440 A3 1.91555 0.00009 -0.00125 0.00124 -0.00001 1.91554 A4 2.12780 -0.00001 0.00117 -0.00105 0.00011 2.12791 A5 2.23727 -0.00008 0.00013 -0.00021 -0.00008 2.23720 A6 1.78506 -0.00010 0.00239 -0.00236 0.00003 1.78509 A7 1.78561 -0.00011 0.00183 -0.00180 0.00003 1.78563 A8 1.95800 -0.00001 -0.00027 0.00025 -0.00002 1.95798 A9 2.01122 0.00011 -0.00265 0.00262 -0.00003 2.01119 A10 2.12129 -0.00005 0.00137 -0.00137 -0.00001 2.12128 A11 2.15065 -0.00006 0.00128 -0.00124 0.00004 2.15068 A12 1.92731 0.00002 -0.00031 0.00030 -0.00001 1.92730 A13 2.13915 -0.00004 -0.00024 0.00030 0.00006 2.13921 A14 2.21665 0.00002 0.00055 -0.00060 -0.00005 2.21659 A15 1.97125 -0.00002 -0.00059 0.00054 -0.00005 1.97120 A16 1.87829 -0.00003 0.00047 -0.00067 -0.00020 1.87809 A17 1.88565 0.00002 0.00060 -0.00022 0.00038 1.88602 A18 1.93281 -0.00001 -0.00040 0.00014 -0.00026 1.93254 A19 1.89558 0.00006 0.00019 0.00008 0.00027 1.89584 A20 1.89861 -0.00001 -0.00024 0.00012 -0.00013 1.89848 A21 1.91322 0.00001 -0.00018 0.00046 0.00029 1.91350 A22 1.92808 -0.00001 -0.00018 0.00010 -0.00008 1.92800 A23 1.86709 0.00007 0.00103 -0.00070 0.00033 1.86743 A24 1.90082 0.00003 -0.00051 0.00041 -0.00010 1.90072 A25 1.93971 -0.00005 -0.00064 0.00030 -0.00034 1.93936 A26 1.91499 -0.00006 0.00049 -0.00058 -0.00009 1.91489 A27 1.94153 0.00004 -0.00033 0.00021 -0.00013 1.94140 A28 1.91665 -0.00003 -0.00037 0.00007 -0.00029 1.91635 A29 1.87981 -0.00003 0.00044 -0.00037 0.00007 1.87988 A30 1.91582 0.00001 0.00029 0.00002 0.00031 1.91613 A31 1.91166 -0.00001 -0.00012 0.00012 0.00000 1.91166 A32 1.89756 0.00002 0.00009 -0.00005 0.00004 1.89760 A33 1.91803 0.00004 -0.00015 0.00022 0.00007 1.91811 A34 1.92624 -0.00000 -0.00027 0.00021 -0.00006 1.92618 A35 1.92902 -0.00003 0.00031 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2.08985 0.00001 -0.00012 0.00014 0.00002 2.08987 A55 2.09989 0.00000 -0.00023 0.00017 -0.00006 2.09983 A56 2.09342 -0.00001 0.00035 -0.00031 0.00004 2.09345 A57 2.09369 0.00000 -0.00019 0.00017 -0.00002 2.09367 A58 2.09484 0.00002 -0.00011 0.00016 0.00005 2.09489 A59 2.09465 -0.00002 0.00030 -0.00033 -0.00003 2.09462 A60 2.08969 0.00001 -0.00022 0.00021 -0.00001 2.08969 A61 2.09330 -0.00001 0.00036 -0.00029 0.00006 2.09337 A62 2.10019 -0.00000 -0.00014 0.00008 -0.00006 2.10013 A63 2.10803 0.00003 -0.00003 0.00012 0.00009 2.10812 A64 2.08214 -0.00002 0.00031 -0.00026 0.00005 2.08220 A65 2.09299 -0.00001 -0.00028 0.00014 -0.00015 2.09285 A66 2.10325 0.00016 0.00043 -0.00027 0.00017 2.10341 A67 2.13516 -0.00018 -0.00017 0.00002 -0.00015 2.13501 A68 2.04476 0.00002 -0.00026 0.00025 -0.00001 2.04475 A69 2.08948 -0.00002 0.00015 -0.00012 0.00003 2.08952 A70 2.09013 0.00004 -0.00018 0.00014 -0.00004 2.09009 A71 2.10357 -0.00002 0.00003 -0.00002 0.00001 2.10358 A72 2.06850 -0.00002 0.00012 -0.00008 0.00004 2.06854 A73 2.07459 0.00001 0.00001 0.00003 0.00004 2.07463 A74 2.14009 0.00001 -0.00013 0.00005 -0.00008 2.14001 A75 2.06269 -0.00002 0.00006 -0.00001 0.00005 2.06274 A76 2.09984 0.00002 -0.00006 0.00001 -0.00005 2.09979 A77 2.12065 -0.00000 0.00000 -0.00000 -0.00000 2.12065 A78 2.07786 -0.00001 -0.00003 0.00000 -0.00002 2.07784 A79 2.12171 0.00001 -0.00004 0.00005 0.00001 2.12172 A80 2.08361 0.00001 0.00007 -0.00005 0.00002 2.08363 A81 2.07406 -0.00010 -0.00014 0.00005 -0.00009 2.07396 A82 2.05746 0.00008 -0.00006 0.00013 0.00007 2.05753 A83 2.15148 0.00001 0.00021 -0.00018 0.00003 2.15151 A84 3.14128 0.00002 0.00191 -0.00201 -0.00010 3.14118 A85 3.14359 -0.00014 -0.00098 -0.00192 -0.00289 3.14070 D1 0.00101 -0.00003 0.00050 -0.00123 -0.00073 0.00029 D2 3.13453 -0.00004 0.00180 -0.00158 0.00022 3.13475 D3 0.00503 0.00002 -0.00050 0.00109 0.00058 0.00561 D4 -3.12056 0.00001 -0.00056 0.00045 -0.00011 -3.12066 D5 1.24721 -0.00001 0.00056 -0.00030 0.00026 1.24747 D6 -0.84753 -0.00005 0.00142 -0.00116 0.00025 -0.84728 D7 -2.93105 -0.00002 0.00031 -0.00010 0.00021 -2.93084 D8 0.00609 0.00001 -0.00031 0.00037 0.00006 0.00615 D9 3.07676 -0.00000 0.00023 0.00012 0.00035 3.07711 D10 -0.00773 -0.00002 0.00036 -0.00045 -0.00009 -0.00783 D11 -3.13637 -0.00003 0.00033 -0.00023 0.00009 -3.13627 D12 -3.07272 -0.00000 -0.00028 -0.00013 -0.00041 -3.07314 D13 0.08183 -0.00002 -0.00031 0.00008 -0.00023 0.08160 D14 -1.34745 -0.00006 0.00177 -0.00012 0.00165 -1.34580 D15 2.79695 -0.00001 0.00233 -0.00017 0.00216 2.79910 D16 0.74961 0.00001 0.00205 0.00016 0.00221 0.75182 D17 1.70919 -0.00007 0.00238 -0.00038 0.00200 1.71119 D18 -0.42960 -0.00002 0.00293 -0.00043 0.00251 -0.42709 D19 -2.47694 -0.00000 0.00265 -0.00009 0.00256 -2.47438 D20 -0.00270 -0.00001 0.00019 -0.00021 -0.00002 -0.00272 D21 3.13043 0.00000 -0.00028 0.00038 0.00010 3.13053 D22 -0.00171 -0.00000 0.00001 -0.00004 -0.00004 -0.00175 D23 -3.13469 -0.00001 0.00049 -0.00064 -0.00015 -3.13484 D24 0.00557 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-0.00042 0.00080 -3.08184 D43 -0.95823 -0.00004 0.00112 -0.00021 0.00091 -0.95732 D44 1.10546 -0.00005 0.00129 -0.00045 0.00083 1.10630 D45 1.07384 0.00003 0.00202 -0.00068 0.00134 1.07519 D46 -3.08493 0.00004 0.00193 -0.00047 0.00145 -3.08347 D47 -1.02123 0.00003 0.00209 -0.00072 0.00137 -1.01986 D48 0.08657 -0.00001 -0.00024 -0.00051 -0.00075 0.08582 D49 -3.06181 -0.00001 -0.00050 -0.00023 -0.00073 -3.06254 D50 2.17453 0.00002 -0.00018 -0.00021 -0.00039 2.17414 D51 -0.97385 0.00002 -0.00044 0.00007 -0.00037 -0.97422 D52 -2.00537 -0.00001 -0.00091 0.00011 -0.00080 -2.00617 D53 1.12943 -0.00001 -0.00117 0.00039 -0.00077 1.12866 D54 1.01834 0.00001 -0.00022 0.00080 0.00058 1.01893 D55 3.11223 0.00002 -0.00044 0.00104 0.00060 3.11283 D56 -1.07540 0.00000 -0.00036 0.00091 0.00056 -1.07484 D57 -1.10655 0.00002 0.00026 0.00056 0.00083 -1.10573 D58 0.98734 0.00002 0.00005 0.00079 0.00084 0.98818 D59 3.08289 0.00001 0.00012 0.00067 0.00080 3.08369 D60 3.09446 -0.00001 0.00004 0.00054 0.00059 3.09504 D61 -1.09484 -0.00000 -0.00017 0.00078 0.00060 -1.09424 D62 1.00072 -0.00002 -0.00010 0.00066 0.00056 1.00128 D63 2.29617 -0.00002 -0.00320 0.00047 -0.00273 2.29344 D64 -0.85422 -0.00003 -0.00178 0.00009 -0.00169 -0.85592 D65 -1.84731 0.00001 -0.00366 0.00079 -0.00287 -1.85018 D66 1.28549 0.00000 -0.00224 0.00040 -0.00184 1.28365 D67 0.24350 0.00002 -0.00358 0.00091 -0.00266 0.24083 D68 -2.90690 0.00001 -0.00216 0.00053 -0.00163 -2.90852 D69 -0.00994 -0.00001 0.00042 -0.00077 -0.00035 -0.01029 D70 3.14020 -0.00001 0.00012 -0.00072 -0.00060 3.13960 D71 3.11398 -0.00000 0.00048 -0.00007 0.00040 3.11438 D72 -0.01906 -0.00000 0.00017 -0.00002 0.00016 -0.01891 D73 2.94038 0.00003 0.00631 0.00069 0.00700 2.94738 D74 -0.19984 0.00003 0.00632 0.00071 0.00703 -0.19281 D75 -0.21019 0.00003 0.00663 0.00063 0.00726 -0.20293 D76 2.93278 0.00002 0.00664 0.00064 0.00729 2.94007 D77 3.13767 -0.00000 0.00041 0.00006 0.00046 3.13814 D78 -0.01807 -0.00000 0.00098 -0.00008 0.00090 -0.01717 D79 -0.00528 0.00000 0.00040 0.00004 0.00044 -0.00484 D80 3.12216 0.00001 0.00097 -0.00010 0.00088 3.12303 D81 -3.14063 0.00001 -0.00045 0.00008 -0.00037 -3.14100 D82 -0.00569 -0.00000 -0.00033 -0.00003 -0.00036 -0.00605 D83 0.00231 0.00000 -0.00045 0.00010 -0.00035 0.00196 D84 3.13725 -0.00001 -0.00033 -0.00001 -0.00034 3.13692 D85 0.00485 -0.00001 -0.00009 -0.00017 -0.00026 0.00459 D86 3.13874 0.00000 0.00017 -0.00011 0.00005 3.13879 D87 -3.12277 -0.00001 -0.00067 -0.00003 -0.00070 -3.12346 D88 0.01113 -0.00000 -0.00041 0.00002 -0.00038 0.01074 D89 3.13759 0.00001 0.00008 0.00006 0.00014 3.13772 D90 -0.00141 0.00001 -0.00018 0.00016 -0.00002 -0.00143 D91 0.00367 0.00000 -0.00018 0.00001 -0.00017 0.00349 D92 -3.13533 -0.00000 -0.00043 0.00010 -0.00033 -3.13566 D93 -3.14051 -0.00001 -0.00012 0.00008 -0.00005 -3.14056 D94 0.00360 -0.00000 -0.00008 0.00002 -0.00006 0.00354 D95 -0.00152 -0.00000 0.00013 -0.00002 0.00011 -0.00140 D96 -3.14059 0.00000 0.00017 -0.00007 0.00010 -3.14049 D97 0.00105 -0.00000 0.00018 -0.00011 0.00007 0.00112 D98 -3.13386 0.00001 0.00006 0.00000 0.00006 -3.13380 D99 3.14011 -0.00001 0.00014 -0.00005 0.00009 3.14020 D100 0.00520 0.00000 0.00002 0.00006 0.00008 0.00528 D101 3.13356 0.00000 -0.00000 0.00016 0.00016 3.13372 D102 -0.00944 0.00000 0.00006 0.00007 0.00013 -0.00931 D103 -0.00159 0.00000 0.00024 -0.00011 0.00014 -0.00145 D104 3.13859 0.00001 0.00031 -0.00020 0.00011 3.13870 D105 0.02900 -0.00002 -0.00034 -0.00005 -0.00039 0.02862 D106 -3.13405 0.00000 -0.00036 0.00019 -0.00017 -3.13422 D107 -3.11916 -0.00002 -0.00058 0.00022 -0.00036 -3.11952 D108 0.00097 0.00000 -0.00061 0.00046 -0.00015 0.00083 D109 3.14151 -0.00000 -0.00014 0.00009 -0.00005 3.14146 D110 -0.00090 -0.00001 0.00039 -0.00042 -0.00003 -0.00093 D111 0.00134 -0.00000 -0.00020 0.00019 -0.00002 0.00132 D112 -3.14107 -0.00001 0.00032 -0.00032 0.00000 -3.14107 D113 -3.13841 0.00000 -0.00014 0.00008 -0.00006 -3.13847 D114 -0.00108 0.00000 0.00032 -0.00028 0.00003 -0.00105 D115 0.00400 0.00001 -0.00067 0.00059 -0.00008 0.00392 D116 3.14133 0.00001 -0.00021 0.00023 0.00002 3.14135 D117 -0.00450 0.00000 0.00030 -0.00023 0.00007 -0.00443 D118 3.13430 0.00000 0.00051 -0.00037 0.00014 3.13444 D119 3.14141 0.00000 -0.00016 0.00013 -0.00002 3.14139 D120 -0.00298 0.00000 0.00005 -0.00000 0.00005 -0.00293 D121 3.12245 0.00001 0.00031 -0.00006 0.00025 3.12271 D122 0.00213 -0.00001 0.00034 -0.00029 0.00004 0.00217 D123 -0.01640 0.00001 0.00011 0.00007 0.00018 -0.01622 D124 -3.13673 -0.00001 0.00013 -0.00016 -0.00003 -3.13675 Item Value Threshold Converged? Maximum Force 0.000185 0.000002 NO RMS Force 0.000040 0.000001 NO Maximum Displacement 0.021419 0.000006 NO RMS Displacement 0.004069 0.000004 NO Predicted change in Energy=-1.281750D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900871 8.110043 6.709299 2 9 0 -1.699609 11.028909 3.030365 3 9 0 2.324954 9.170426 -0.071891 4 8 0 1.177637 8.317047 4.493866 5 7 0 1.076523 11.287333 4.981517 6 7 0 2.362418 11.071733 5.326341 7 7 0 2.154284 13.027944 4.216082 8 7 0 -0.481969 7.324434 6.510926 9 7 0 3.577249 4.011264 12.024070 10 6 0 2.964718 12.142765 4.846978 11 6 0 0.973407 12.450302 4.318429 12 6 0 0.044091 10.314133 5.240498 13 6 0 0.063054 9.133581 4.239679 14 6 0 -1.257891 8.317630 4.395306 15 6 0 -1.258583 7.086665 3.488228 16 6 0 -1.428823 7.895432 5.824164 17 6 0 -2.168873 7.381540 8.074670 18 6 0 -0.877256 7.029806 7.795846 19 6 0 2.820701 4.521734 11.309040 20 6 0 0.068886 6.385637 8.711842 21 6 0 -0.205398 6.277363 10.079321 22 6 0 0.690376 5.665156 10.933716 23 6 0 1.889652 5.151021 10.429606 24 6 0 2.176947 5.256289 9.065956 25 6 0 1.271229 5.868139 8.219852 26 6 0 0.193057 9.629497 2.811888 27 6 0 1.222992 9.172185 1.996297 28 6 0 1.320433 9.628009 0.694707 29 6 0 0.426624 10.532609 0.153337 30 6 0 -0.603180 10.998816 0.958773 31 6 0 -0.698022 10.541093 2.257577 32 1 0 4.025255 12.292752 4.963839 33 1 0 0.033507 12.826712 3.950608 34 1 0 0.990659 7.853254 5.328114 35 1 0 -2.085527 8.971626 4.122431 36 1 0 -2.724468 7.242244 8.985703 37 1 0 -1.120209 6.685114 10.484952 38 1 0 0.471892 5.588096 11.988756 39 1 0 3.103040 4.857909 8.677709 40 1 0 1.486944 5.944631 7.164719 41 1 0 1.939544 8.466324 2.384406 42 1 0 0.538079 10.863876 -0.868161 43 1 0 -1.327972 11.711225 0.593830 44 1 0 -0.910655 10.831156 5.207082 45 1 0 0.194652 9.921668 6.243348 46 1 0 -0.406470 6.452041 3.724320 47 1 0 -2.172517 6.512897 3.629241 48 1 0 -1.193872 7.382951 2.442777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847409 0.000000 3 F 8.626599 5.410644 0.000000 4 O 4.645990 4.215991 4.784425 0.000000 5 N 5.375879 3.403042 5.619324 3.011748 0.000000 6 N 6.195675 4.666198 5.723397 3.112075 1.348670 7 N 7.480406 4.500507 5.770294 4.819082 2.185677 8 N 2.551004 5.226863 7.390533 2.794299 4.524662 9 N 9.328066 12.568983 13.209749 9.000105 10.430358 10 C 7.357732 5.128031 5.782678 4.237270 2.077292 11 C 6.290003 3.290058 5.644394 4.142015 1.342689 12 C 3.960832 2.904494 5.893376 2.414692 1.442258 13 C 3.991429 2.856868 4.869002 1.404861 2.493210 14 C 2.845530 3.067445 5.789636 2.437521 3.822600 15 C 3.757621 3.993173 5.464270 2.908662 5.032718 16 C 1.731026 4.206818 7.104921 2.956532 4.300211 17 C 1.711950 6.242478 9.474231 4.989635 5.946042 18 C 2.538211 6.275261 8.760005 4.096663 5.464819 19 C 8.171289 11.459189 12.303726 7.971866 9.426189 20 C 3.975325 7.547631 9.486772 4.769800 6.241577 21 C 4.688426 8.631202 10.854473 6.104949 7.261593 22 C 6.059722 9.846057 11.665425 6.981520 8.196747 23 C 6.748749 10.108469 11.252846 6.764888 8.246041 24 C 6.283468 9.207562 9.941962 5.592036 7.366619 25 C 4.971350 7.898747 8.987126 4.459695 6.316042 26 C 5.202975 2.363953 3.615510 2.349675 2.869882 27 C 6.351912 3.613630 2.343443 2.640297 3.661535 28 C 7.503262 4.066752 1.343919 4.021519 4.603215 29 C 7.740910 3.611713 2.347324 4.930814 4.929838 30 C 6.833224 2.344047 3.602673 4.781222 4.368880 31 C 5.529953 1.355855 4.055063 3.669532 3.335526 32 H 8.277253 6.173306 6.164294 4.912844 3.115477 33 H 6.202251 2.661322 5.899123 4.684148 2.126110 34 H 4.137345 4.754154 5.716235 0.972643 3.452594 35 H 2.845874 2.360922 6.089680 3.348832 4.012367 36 H 2.442582 7.131285 10.547727 6.046340 6.844252 37 H 4.410979 8.647262 11.379493 6.620907 7.502923 38 H 6.753400 10.703768 12.717159 8.007411 9.052529 39 H 7.106192 9.645682 9.785638 5.759979 7.688049 40 H 4.914197 7.286761 7.967216 3.585734 5.786129 41 H 6.500866 4.497504 2.584123 2.247801 3.930380 42 H 8.765151 4.498109 2.587420 5.970486 5.889649 43 H 7.269216 2.557415 4.499191 5.745329 5.021263 44 H 3.690809 2.323716 6.410518 3.345203 2.051306 45 H 3.616816 3.890690 6.707071 2.569388 2.057901 46 H 4.228606 4.806403 5.409391 2.565121 5.211513 47 H 3.545156 4.580028 6.402193 3.902059 5.931286 48 H 4.652496 3.727471 4.679825 3.271629 5.181129 6 7 8 9 10 6 N 0.000000 7 N 2.258928 0.000000 8 N 4.851394 6.689258 0.000000 9 N 9.807426 12.012078 7.605860 0.000000 10 C 1.318963 1.355866 6.153429 10.863110 0.000000 11 C 2.201293 1.318566 5.761917 11.720677 2.083090 12 C 2.440485 3.587076 3.290749 9.910914 3.468258 13 C 3.197553 4.420392 2.954425 9.959139 4.224175 14 C 4.643118 5.819116 2.462588 10.006069 5.715425 15 C 5.689558 6.890300 3.129915 10.281244 6.726560 16 C 4.970938 6.462760 1.301620 8.864895 6.188532 17 C 6.457820 8.090752 2.300913 7.744317 7.709800 18 C 5.738564 7.614631 1.376254 6.843398 7.042651 19 C 8.882860 11.095484 6.464105 1.159402 9.992952 20 C 6.219437 8.287399 2.455364 5.377464 7.514488 21 C 7.222913 9.247486 3.729113 4.819302 8.475257 22 C 7.966772 10.073742 4.867100 3.501181 9.174989 23 C 7.830815 10.036126 5.069947 2.586377 9.011437 24 C 6.916539 9.160808 4.227911 3.501625 8.114426 25 C 6.053139 8.250622 2.848671 4.820559 7.322234 26 C 3.620586 4.167447 4.410427 11.308475 4.259132 27 C 3.999470 4.545506 5.167490 11.521019 4.470383 28 C 4.962066 4.965375 6.510262 12.845058 5.125331 29 C 5.549587 5.071234 7.178918 13.905707 5.573579 30 C 5.279748 4.725573 6.658993 13.738366 5.399690 31 C 4.366369 4.260965 5.337093 12.502040 4.762983 32 H 2.094594 2.144803 6.884238 10.891768 1.077448 33 H 3.224348 2.146781 6.090650 12.468000 3.140583 34 H 3.498618 5.419230 1.961461 8.141693 4.746398 35 H 5.063996 5.868431 3.315049 10.913667 6.007167 36 H 7.343863 8.945715 3.340670 7.706007 8.573854 37 H 7.614617 9.500133 4.075409 5.620007 8.846431 38 H 8.833580 10.890190 5.825061 3.482943 10.009139 39 H 7.098717 9.357121 4.861171 3.484224 8.231813 40 H 5.516635 7.701501 2.491569 5.632103 6.780310 41 H 3.952462 4.920318 4.918923 10.744895 4.542187 42 H 6.460903 5.757155 8.247368 14.913231 6.339317 43 H 6.035279 5.194283 7.414290 14.628773 6.058274 44 H 3.284068 3.898950 3.765751 10.635955 4.107128 45 H 2.619687 4.195106 2.697228 8.932614 3.815283 46 H 5.619142 7.074022 2.920949 9.524351 6.708919 47 H 6.650471 7.842922 3.438118 10.478127 7.718126 48 H 5.879562 6.798582 4.130383 11.221989 6.762387 11 12 13 14 15 11 C 0.000000 12 C 2.505406 0.000000 13 C 3.440289 1.547806 0.000000 14 C 4.697188 2.528938 1.560413 0.000000 15 C 5.868527 3.896660 2.549758 1.529074 0.000000 16 C 5.365146 2.891411 2.503857 1.499701 2.477838 17 C 7.048093 4.640026 4.770566 3.904340 4.685193 18 C 6.700683 4.262099 4.237496 3.656096 4.324837 19 C 10.730486 8.836778 8.879731 8.879383 9.186105 20 C 7.543235 5.242511 5.248950 4.911763 5.435049 21 C 8.525411 6.306502 6.506263 6.130126 6.723591 22 C 9.480524 7.378578 7.565292 7.319984 7.826520 23 C 9.563760 7.549217 7.583696 7.506479 7.863895 24 C 8.702950 6.690664 6.541780 6.556286 6.801779 25 C 7.657328 5.490836 5.288154 5.198423 5.502093 26 C 3.291740 2.527660 1.517043 2.516637 3.005110 27 C 4.025002 3.635752 2.525809 3.555319 3.568399 28 C 4.606205 4.771166 3.793716 4.696730 4.573128 29 C 4.617847 5.106199 4.334473 5.073266 5.082907 30 C 3.984938 4.384167 3.832403 4.407626 4.704532 31 C 3.268924 3.082217 2.547362 3.134825 3.709690 32 H 3.123325 4.454340 5.118966 6.635997 7.563050 33 H 1.077213 2.824355 3.704545 4.711399 5.901816 34 H 4.706656 2.638104 1.919474 2.478256 3.005317 35 H 4.636451 2.754572 2.157863 1.089566 2.153863 36 H 7.910853 5.579246 5.819981 4.937514 5.691683 37 H 8.697507 6.483030 6.811647 6.306175 7.009603 38 H 10.304140 8.249693 8.531460 8.252453 8.803365 39 H 9.010166 7.137364 6.871608 7.023273 7.135953 40 H 7.119610 4.987685 4.555516 4.564525 4.728504 41 H 4.532764 3.894150 2.721853 3.780135 3.653751 42 H 5.441229 6.153207 5.413834 6.116614 6.039324 43 H 4.440183 5.042415 4.676689 5.096334 5.456089 44 H 2.638376 1.086264 2.183057 2.664088 4.134818 45 H 3.271966 1.087385 2.157102 2.845712 4.211867 46 H 6.183540 4.173434 2.770686 2.157676 1.088387 47 H 6.754598 4.686031 3.498341 2.163437 1.088287 48 H 5.821788 4.236935 2.805962 2.165662 1.088549 16 17 18 19 20 16 C 0.000000 17 C 2.424157 0.000000 18 C 2.222850 1.367383 0.000000 19 C 7.715190 6.598143 5.683999 0.000000 20 C 3.586265 2.530885 1.466011 4.218063 0.000000 21 C 4.713945 3.015471 2.496362 3.708331 1.398911 22 C 5.964282 4.392656 3.763771 2.446746 2.417037 23 C 6.305091 5.195438 4.257031 1.426975 2.791090 24 C 5.520495 4.938167 3.753225 2.446511 2.417590 25 C 4.139990 3.761086 2.478959 3.709010 1.398387 26 C 3.835529 6.191034 5.722220 10.256478 6.734056 27 C 4.828539 7.187335 6.529594 10.531218 7.361750 28 C 6.072195 8.466742 7.874431 11.873875 8.738065 29 C 6.523470 8.911417 8.507507 12.896198 9.517004 30 C 5.829641 8.134622 7.910356 12.680835 9.046722 31 C 4.500460 6.781206 6.560006 11.425545 7.714499 32 H 7.058580 8.494969 7.730038 10.104516 8.037064 33 H 5.474134 7.176926 7.015659 11.440613 8.009872 34 H 2.470169 4.212924 3.202635 7.086576 3.801734 35 H 2.117864 4.260929 4.327188 9.773431 5.691356 36 H 3.478603 1.076136 2.207506 6.599089 2.934553 37 H 4.825252 2.719221 2.721972 4.570570 2.155819 38 H 6.851183 5.050757 4.634568 2.667592 3.396564 39 H 6.156870 5.875835 4.619261 2.667701 3.397235 40 H 3.755583 4.032086 2.676820 4.580277 2.144519 41 H 4.848066 7.101757 6.267506 9.797210 6.918458 42 H 7.580737 9.971383 9.579576 13.918238 10.585425 43 H 6.475094 8.684254 8.601620 13.554188 9.808936 44 H 3.044300 4.658972 4.599247 9.537594 5.745040 45 H 2.630023 3.923295 3.452840 7.855995 4.314255 46 H 2.745528 4.784932 4.139175 8.465736 5.010563 47 H 2.698549 4.529503 4.393801 9.374234 5.556340 48 H 3.428062 5.715666 5.374039 10.144652 6.472276 21 22 23 24 25 21 C 0.000000 22 C 1.381014 0.000000 23 C 2.404284 1.398829 0.000000 24 C 2.782996 2.421898 1.397556 0.000000 25 C 2.409464 2.782741 2.404105 1.382236 0.000000 26 C 8.013186 9.051377 8.998045 7.885057 6.675054 27 C 8.703767 9.615633 9.366691 8.137834 7.046395 28 C 10.080970 10.997203 10.730130 9.482792 8.412303 29 C 10.818120 11.831240 11.692034 10.504188 9.356244 30 C 10.277876 11.385109 11.406473 10.316596 9.086283 31 C 8.921981 10.048771 10.125760 9.085627 7.827079 32 H 8.958319 9.522914 9.243362 8.351971 7.711157 33 H 8.972857 10.024129 10.214643 9.384691 8.257127 34 H 5.146644 6.025007 5.842558 4.703506 3.518743 35 H 6.802828 8.064241 8.377323 7.510716 6.139080 36 H 2.910792 4.235932 5.267654 5.289076 4.294215 37 H 1.080591 2.126011 3.378723 3.863460 3.393686 38 H 2.140036 1.080177 2.152214 3.400010 3.862900 39 H 3.863305 3.400318 2.151132 1.080320 2.141432 40 H 3.386685 3.862378 3.384004 2.136497 1.079671 41 H 8.282755 9.082822 8.701665 7.416454 6.422588 42 H 11.892696 12.897061 12.731968 11.524652 10.396484 43 H 10.989157 12.146684 12.252832 11.212831 9.952573 44 H 6.706200 7.876877 8.208557 7.450056 6.202333 45 H 5.306193 6.353203 6.569389 5.801928 4.636452 46 H 6.360579 7.334687 7.205948 6.052845 4.833779 47 H 6.747486 7.891145 8.037468 7.074939 5.774843 48 H 7.779216 8.865509 8.847546 7.729916 6.461112 26 27 28 29 30 26 C 0.000000 27 C 1.391075 0.000000 28 C 2.398631 1.382536 0.000000 29 C 2.817456 2.425172 1.382128 0.000000 30 C 2.437840 2.783513 2.376790 1.388011 0.000000 31 C 1.390068 2.373283 2.711170 2.385943 1.380361 32 H 5.139024 5.137794 5.713354 6.260127 6.255977 33 H 3.397694 4.311586 4.742232 4.453843 3.563376 34 H 3.181604 3.590900 4.972621 5.854519 5.614804 35 H 2.709661 3.937889 4.876545 4.949876 4.039255 36 H 7.233735 8.255841 9.528573 9.938137 9.112810 37 H 8.322859 9.150595 10.510293 11.132753 10.470121 38 H 10.031230 10.642325 12.024826 12.826823 12.332567 39 H 8.102093 8.172443 9.468889 10.584438 10.537020 40 H 5.848035 6.099128 7.446882 8.445904 8.272072 41 H 2.141478 1.078107 2.141936 3.396488 3.861528 42 H 3.896856 3.396475 2.140561 1.079638 2.158325 43 H 3.401015 3.862779 3.371055 2.159115 1.079830 44 H 2.898123 4.196877 5.175600 5.236199 4.262720 45 H 3.443876 4.433582 5.669306 6.124973 5.451928 46 H 3.359791 3.611149 4.716728 5.486074 5.325422 47 H 3.997149 4.611703 5.524138 5.915701 5.451393 48 H 2.665856 3.040056 3.797073 4.217570 3.952932 31 32 33 34 35 31 C 0.000000 32 H 5.718524 0.000000 33 H 2.936928 4.152807 0.000000 34 H 4.416370 5.389862 5.248709 0.000000 35 H 2.804653 7.005677 4.402444 3.488172 0.000000 36 H 7.762511 9.340331 8.009051 5.249139 5.201002 37 H 9.095962 9.402346 9.041457 5.693267 6.829469 38 H 10.981654 10.340612 10.825967 7.054375 8.936875 39 H 9.378952 8.361830 9.760601 4.965283 8.037067 40 H 7.069765 7.182308 7.733436 2.694858 5.583974 41 H 3.358200 5.064112 5.009886 3.153039 4.413305 42 H 3.376739 6.943652 5.227605 6.903803 5.947262 43 H 2.129343 6.934854 3.790237 6.532491 4.531040 44 H 2.971352 5.153507 2.540160 3.535186 2.452477 45 H 4.131214 4.683237 3.704309 2.397836 3.255777 46 H 4.353928 7.435758 6.393842 2.547061 3.053856 47 H 4.503549 8.579059 6.695825 3.832546 2.509214 48 H 3.202191 7.596131 5.780532 3.649456 2.477938 36 37 38 39 40 36 H 0.000000 37 H 2.265345 0.000000 38 H 4.687350 2.449420 0.000000 39 H 6.303948 4.943748 4.291753 0.000000 40 H 4.768204 4.285966 4.942548 2.466145 0.000000 41 H 8.174870 8.840455 10.133200 7.347111 5.423576 42 H 10.993592 12.210862 13.897429 11.566084 9.467126 43 H 9.609658 11.096813 13.060496 11.486989 9.184441 44 H 5.517987 6.714871 8.682869 7.989660 5.784371 45 H 4.818826 5.495030 7.201835 6.326649 4.282029 46 H 5.803420 6.802197 8.355765 6.276462 3.959649 47 H 5.433993 6.938140 8.816442 7.487157 5.119979 48 H 6.721041 8.072730 9.855048 7.982084 5.617141 41 42 43 44 45 41 H 0.000000 42 H 4.276862 0.000000 43 H 4.940871 2.517452 0.000000 44 H 4.656561 6.245677 4.714952 0.000000 45 H 4.478182 7.181870 6.118656 1.767121 0.000000 46 H 3.369938 6.437961 6.189359 4.650745 4.329568 47 H 4.719590 6.819455 6.078617 4.767519 4.904769 48 H 3.315931 5.106742 4.708562 4.428511 4.776759 46 47 48 46 H 0.000000 47 H 1.769651 0.000000 48 H 1.768884 1.767041 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2388512 0.0704160 0.0657812 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.7242418159 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6843900626 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ 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-115073.chk" B after Tr= -0.006108 -0.000092 0.001293 Rot= 1.000000 0.000040 -0.000072 0.000146 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 7409 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 7409 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 762. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3329 2861. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972660 A.U. after 8 cycles NFock= 8 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 -0.000065581 0.000000654 -0.000020910 2 9 0.000058359 -0.000044054 -0.000001493 3 9 0.000080561 -0.000041048 -0.000049258 4 8 0.000009357 -0.000117868 0.000048147 5 7 0.000112128 0.000272748 -0.000022162 6 7 0.000035518 -0.000103068 0.000049971 7 7 0.000069650 0.000148445 -0.000059327 8 7 -0.000067343 0.000029034 -0.000031383 9 7 0.000009767 -0.000047650 0.000001166 10 6 -0.000144410 -0.000095910 0.000016473 11 6 0.000021465 -0.000088840 0.000054699 12 6 -0.000025560 -0.000137461 0.000004560 13 6 -0.000119562 0.000131009 -0.000065976 14 6 -0.000038840 -0.000049779 -0.000050990 15 6 0.000043201 0.000013343 0.000013763 16 6 0.000185065 0.000022130 -0.000013284 17 6 0.000020717 0.000048469 -0.000051339 18 6 0.000032958 -0.000069860 0.000040740 19 6 0.000004753 0.000047638 0.000023536 20 6 0.000025340 -0.000008956 -0.000017571 21 6 -0.000006435 0.000002317 -0.000085358 22 6 0.000100963 -0.000053921 0.000015633 23 6 -0.000056098 -0.000009721 -0.000014902 24 6 0.000031220 -0.000041486 0.000068984 25 6 -0.000094826 0.000069293 0.000029462 26 6 -0.000038248 -0.000037666 0.000014439 27 6 -0.000003015 0.000019599 -0.000051600 28 6 -0.000100158 0.000040229 0.000158628 29 6 -0.000006369 -0.000007034 -0.000031330 30 6 0.000021980 -0.000007892 -0.000036694 31 6 -0.000017576 0.000030474 0.000105779 32 1 -0.000005943 -0.000005609 -0.000012711 33 1 -0.000026112 -0.000032933 -0.000039239 34 1 0.000030513 0.000035950 0.000013183 35 1 0.000002103 0.000056412 0.000008517 36 1 0.000006866 0.000004529 -0.000018577 37 1 -0.000001944 0.000010192 -0.000002649 38 1 0.000014860 -0.000007904 -0.000019110 39 1 -0.000030073 -0.000000286 0.000014881 40 1 -0.000016572 -0.000001024 0.000009710 41 1 0.000014833 -0.000020472 -0.000025863 42 1 -0.000010685 0.000004331 0.000005776 43 1 0.000004935 0.000004146 0.000004753 44 1 0.000001238 0.000026504 0.000018467 45 1 0.000021785 0.000022186 -0.000007262 46 1 -0.000034768 -0.000013811 -0.000012541 47 1 -0.000042122 -0.000013100 -0.000008521 48 1 -0.000007893 0.000017724 0.000028779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272748 RMS 0.000056551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129687 RMS 0.000035212 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= -7.86D-07 DEPred=-1.28D-06 R= 6.13D-01 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 3.5676D-01 5.6464D-02 Trust test= 6.13D-01 RLast= 1.88D-02 DXMaxT set to 2.12D-01 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00188 0.00380 0.00395 0.00774 0.00839 Eigenvalues --- 0.01078 0.01205 0.01387 0.01673 0.01765 Eigenvalues --- 0.01836 0.01838 0.01865 0.02069 0.02120 Eigenvalues --- 0.02127 0.02185 0.02191 0.02225 0.02227 Eigenvalues --- 0.02230 0.02244 0.02256 0.02261 0.02268 Eigenvalues --- 0.02281 0.02298 0.02302 0.02315 0.02317 Eigenvalues --- 0.02329 0.02396 0.02491 0.02556 0.02629 Eigenvalues --- 0.03384 0.03805 0.04541 0.04986 0.05110 Eigenvalues --- 0.05463 0.05638 0.05697 0.05927 0.06415 Eigenvalues --- 0.07038 0.07113 0.08127 0.09645 0.12743 Eigenvalues --- 0.15796 0.15869 0.15940 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16012 0.16068 0.16111 0.16153 0.16985 Eigenvalues --- 0.18888 0.19489 0.20792 0.22002 0.22396 Eigenvalues --- 0.22438 0.22927 0.23425 0.23553 0.23804 Eigenvalues --- 0.24158 0.24559 0.24599 0.24993 0.25001 Eigenvalues --- 0.25004 0.25200 0.25381 0.26026 0.26706 Eigenvalues --- 0.28045 0.29125 0.29529 0.30103 0.31027 Eigenvalues --- 0.31146 0.33522 0.34848 0.34890 0.34976 Eigenvalues --- 0.35051 0.35106 0.35380 0.35503 0.35832 Eigenvalues --- 0.35950 0.35983 0.35995 0.36015 0.36041 Eigenvalues --- 0.36225 0.36309 0.36411 0.36484 0.37834 Eigenvalues --- 0.39104 0.40114 0.41283 0.42161 0.42919 Eigenvalues --- 0.43621 0.44130 0.45079 0.46096 0.46529 Eigenvalues --- 0.47285 0.47485 0.47506 0.47903 0.48114 Eigenvalues --- 0.48376 0.48878 0.49955 0.50207 0.53112 Eigenvalues --- 0.53261 0.53612 0.54581 0.56822 0.60186 Eigenvalues --- 0.64297 0.66667 1.28490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.89770477D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97882 0.06171 -0.13438 0.13044 -0.04041 RFO-DIIS coefs: -0.04323 -0.04511 0.05754 0.00311 0.03152 Iteration 1 RMS(Cart)= 0.00192908 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000155 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 3.27116 -0.00000 0.00020 -0.00010 0.00010 3.27127 R2 3.23512 -0.00002 -0.00009 0.00004 -0.00005 3.23507 R3 2.56220 -0.00006 -0.00010 0.00002 -0.00008 2.56212 R4 2.53964 0.00010 0.00006 0.00006 0.00012 2.53976 R5 2.65480 0.00009 0.00004 0.00011 0.00015 2.65495 R6 1.83803 -0.00001 -0.00002 -0.00001 -0.00003 1.83800 R7 2.54862 -0.00005 0.00015 -0.00017 -0.00003 2.54859 R8 2.53732 -0.00006 -0.00013 0.00003 -0.00009 2.53722 R9 2.72547 0.00009 0.00010 0.00009 0.00019 2.72566 R10 2.49248 -0.00002 -0.00002 -0.00002 -0.00004 2.49244 R11 2.56222 0.00005 0.00009 0.00002 0.00010 2.56232 R12 2.49173 0.00003 0.00019 -0.00012 0.00007 2.49179 R13 2.45970 -0.00001 -0.00003 0.00000 -0.00003 2.45968 R14 2.60074 0.00004 0.00006 0.00000 0.00006 2.60080 R15 2.19095 0.00003 0.00006 -0.00003 0.00002 2.19098 R16 2.03608 -0.00001 0.00005 -0.00006 -0.00001 2.03607 R17 2.03564 0.00003 0.00000 0.00005 0.00005 2.03569 R18 2.92493 0.00002 -0.00001 0.00009 0.00008 2.92501 R19 2.05274 0.00001 -0.00007 0.00009 0.00002 2.05276 R20 2.05486 -0.00001 -0.00007 0.00003 -0.00003 2.05483 R21 2.94875 -0.00006 0.00019 -0.00035 -0.00016 2.94860 R22 2.86680 -0.00011 0.00016 -0.00035 -0.00019 2.86660 R23 2.88953 -0.00000 -0.00001 0.00001 -0.00000 2.88953 R24 2.83402 -0.00007 0.00010 -0.00022 -0.00013 2.83390 R25 2.05898 0.00003 -0.00006 0.00012 0.00005 2.05903 R26 2.05675 -0.00002 0.00000 -0.00003 -0.00003 2.05673 R27 2.05656 0.00004 -0.00006 0.00013 0.00007 2.05663 R28 2.05706 -0.00002 0.00003 -0.00007 -0.00004 2.05702 R29 2.58398 0.00001 -0.00003 0.00002 -0.00002 2.58396 R30 2.03360 -0.00002 0.00004 -0.00006 -0.00002 2.03358 R31 2.77036 0.00003 -0.00006 0.00009 0.00003 2.77039 R32 2.69659 0.00003 -0.00012 0.00015 0.00003 2.69662 R33 2.64356 -0.00003 0.00009 -0.00013 -0.00004 2.64352 R34 2.64257 -0.00009 0.00014 -0.00025 -0.00010 2.64246 R35 2.60974 0.00008 -0.00004 0.00015 0.00011 2.60985 R36 2.04202 0.00000 -0.00002 0.00003 0.00001 2.04203 R37 2.64340 -0.00009 0.00014 -0.00025 -0.00011 2.64330 R38 2.04124 -0.00002 0.00000 -0.00004 -0.00004 2.04120 R39 2.64100 -0.00005 0.00011 -0.00015 -0.00004 2.64095 R40 2.61205 0.00008 -0.00007 0.00016 0.00009 2.61214 R41 2.04151 -0.00003 0.00002 -0.00007 -0.00005 2.04146 R42 2.04028 -0.00001 -0.00000 -0.00001 -0.00001 2.04027 R43 2.62875 -0.00000 0.00011 -0.00009 0.00001 2.62876 R44 2.62685 -0.00008 -0.00003 -0.00011 -0.00014 2.62671 R45 2.61261 -0.00008 0.00003 -0.00013 -0.00010 2.61251 R46 2.03733 0.00001 -0.00001 0.00003 0.00002 2.03735 R47 2.61184 0.00001 0.00007 -0.00003 0.00004 2.61188 R48 2.62296 -0.00001 -0.00006 0.00002 -0.00003 2.62292 R49 2.04022 -0.00001 0.00002 -0.00003 -0.00001 2.04021 R50 2.60850 0.00003 0.00005 -0.00001 0.00005 2.60855 R51 2.04058 -0.00000 -0.00001 0.00001 -0.00001 2.04058 A1 1.56224 -0.00004 0.00004 -0.00015 -0.00011 1.56213 A2 1.85440 0.00002 -0.00024 0.00036 0.00012 1.85452 A3 1.91554 0.00009 -0.00023 0.00038 0.00015 1.91569 A4 2.12791 -0.00006 0.00008 -0.00031 -0.00023 2.12768 A5 2.23720 -0.00003 0.00015 -0.00012 0.00003 2.23723 A6 1.78509 -0.00011 0.00049 -0.00069 -0.00020 1.78489 A7 1.78563 -0.00011 0.00033 -0.00054 -0.00020 1.78543 A8 1.95798 0.00000 -0.00014 0.00012 -0.00002 1.95796 A9 2.01119 0.00011 -0.00055 0.00077 0.00022 2.01141 A10 2.12128 -0.00005 0.00031 -0.00037 -0.00006 2.12122 A11 2.15068 -0.00006 0.00024 -0.00039 -0.00015 2.15053 A12 1.92730 0.00002 -0.00005 0.00008 0.00003 1.92733 A13 2.13921 -0.00004 -0.00021 -0.00002 -0.00023 2.13898 A14 2.21659 0.00002 0.00026 -0.00005 0.00021 2.21680 A15 1.97120 0.00003 -0.00031 0.00044 0.00013 1.97133 A16 1.87809 -0.00003 0.00026 -0.00034 -0.00008 1.87801 A17 1.88602 -0.00001 -0.00006 -0.00011 -0.00017 1.88585 A18 1.93254 -0.00001 0.00004 -0.00003 0.00001 1.93255 A19 1.89584 0.00002 0.00021 -0.00004 0.00017 1.89601 A20 1.89848 0.00000 -0.00015 0.00008 -0.00007 1.89841 A21 1.91350 -0.00000 0.00001 0.00014 0.00016 1.91366 A22 1.92800 -0.00001 0.00007 -0.00003 0.00004 1.92804 A23 1.86743 0.00004 0.00010 0.00013 0.00023 1.86766 A24 1.90072 0.00004 -0.00001 -0.00005 -0.00006 1.90067 A25 1.93936 -0.00003 -0.00021 0.00018 -0.00004 1.93933 A26 1.91489 -0.00004 0.00003 -0.00037 -0.00033 1.91456 A27 1.94140 0.00005 -0.00010 0.00036 0.00026 1.94166 A28 1.91635 -0.00002 0.00012 -0.00019 -0.00007 1.91628 A29 1.87988 -0.00003 0.00008 -0.00036 -0.00028 1.87960 A30 1.91613 -0.00002 0.00017 -0.00006 0.00012 1.91625 A31 1.91166 -0.00001 -0.00017 0.00019 0.00001 1.91167 A32 1.89760 0.00002 -0.00012 0.00006 -0.00006 1.89754 A33 1.91811 0.00005 0.00007 0.00014 0.00021 1.91832 A34 1.92618 0.00001 -0.00016 0.00015 -0.00001 1.92617 A35 1.92900 -0.00004 0.00005 -0.00022 -0.00017 1.92882 A36 1.89860 -0.00002 0.00003 -0.00004 -0.00001 1.89858 A37 1.89705 0.00000 0.00008 -0.00002 0.00007 1.89712 A38 1.89428 0.00000 -0.00007 -0.00002 -0.00009 1.89419 A39 1.98581 0.00003 -0.00000 0.00008 0.00007 1.98589 A40 2.15221 -0.00013 -0.00028 -0.00026 -0.00053 2.15167 A41 2.14514 0.00010 0.00027 0.00018 0.00045 2.14560 A42 1.92914 0.00007 -0.00010 0.00025 0.00015 1.92928 A43 2.10542 -0.00004 0.00013 -0.00013 -0.00000 2.10542 A44 2.24850 -0.00003 -0.00003 -0.00011 -0.00015 2.24836 A45 1.98954 -0.00006 0.00020 -0.00029 -0.00008 1.98946 A46 2.08525 0.00009 -0.00003 0.00026 0.00023 2.08548 A47 2.20837 -0.00003 -0.00018 0.00003 -0.00015 2.20822 A48 2.11560 0.00000 -0.00012 0.00009 -0.00003 2.11557 A49 2.09173 0.00005 -0.00004 0.00015 0.00011 2.09183 A50 2.07586 -0.00005 0.00016 -0.00023 -0.00008 2.07578 A51 2.10820 0.00003 -0.00009 0.00013 0.00005 2.10824 A52 2.09871 -0.00002 0.00005 -0.00015 -0.00010 2.09861 A53 2.07620 -0.00001 0.00004 0.00001 0.00005 2.07626 A54 2.08987 0.00001 -0.00011 0.00012 0.00001 2.08988 A55 2.09983 0.00001 -0.00009 0.00012 0.00003 2.09987 A56 2.09345 -0.00002 0.00020 -0.00024 -0.00004 2.09342 A57 2.09367 0.00001 -0.00012 0.00014 0.00002 2.09369 A58 2.09489 0.00002 -0.00011 0.00013 0.00002 2.09491 A59 2.09462 -0.00004 0.00023 -0.00027 -0.00004 2.09458 A60 2.08969 0.00002 -0.00016 0.00017 0.00001 2.08970 A61 2.09337 -0.00002 0.00019 -0.00022 -0.00003 2.09334 A62 2.10013 -0.00000 -0.00003 0.00005 0.00001 2.10014 A63 2.10812 0.00003 -0.00003 0.00008 0.00005 2.10817 A64 2.08220 -0.00002 0.00008 -0.00016 -0.00008 2.08211 A65 2.09285 -0.00000 -0.00005 0.00008 0.00003 2.09288 A66 2.10341 0.00009 0.00019 0.00013 0.00032 2.10373 A67 2.13501 -0.00012 -0.00005 -0.00031 -0.00036 2.13465 A68 2.04475 0.00003 -0.00014 0.00018 0.00004 2.04478 A69 2.08952 -0.00002 0.00007 -0.00014 -0.00007 2.08945 A70 2.09009 0.00004 0.00003 0.00015 0.00018 2.09027 A71 2.10358 -0.00002 -0.00010 -0.00001 -0.00011 2.10347 A72 2.06854 -0.00003 -0.00001 -0.00007 -0.00008 2.06846 A73 2.07463 0.00000 0.00003 -0.00003 0.00000 2.07464 A74 2.14001 0.00003 -0.00002 0.00010 0.00008 2.14009 A75 2.06274 -0.00002 -0.00001 -0.00004 -0.00005 2.06269 A76 2.09979 0.00002 0.00002 0.00004 0.00007 2.09985 A77 2.12065 -0.00000 -0.00001 -0.00000 -0.00002 2.12063 A78 2.07784 -0.00001 -0.00002 -0.00001 -0.00003 2.07781 A79 2.12172 0.00001 -0.00002 0.00004 0.00002 2.12174 A80 2.08363 0.00000 0.00004 -0.00003 0.00001 2.08364 A81 2.07396 -0.00005 -0.00008 -0.00010 -0.00018 2.07378 A82 2.05753 0.00006 -0.00005 0.00020 0.00015 2.05768 A83 2.15151 -0.00001 0.00012 -0.00009 0.00003 2.15154 A84 3.14118 0.00003 0.00145 -0.00088 0.00057 3.14175 A85 3.14070 0.00005 -0.00029 0.00174 0.00146 3.14215 D1 0.00029 0.00001 0.00029 -0.00030 -0.00001 0.00028 D2 3.13475 -0.00002 0.00001 -0.00093 -0.00092 3.13384 D3 0.00561 -0.00001 -0.00021 0.00020 -0.00001 0.00560 D4 -3.12066 0.00000 0.00013 0.00018 0.00031 -3.12035 D5 1.24747 -0.00001 -0.00142 -0.00024 -0.00166 1.24581 D6 -0.84728 -0.00005 -0.00146 -0.00025 -0.00172 -0.84899 D7 -2.93084 -0.00002 -0.00161 0.00013 -0.00147 -2.93232 D8 0.00615 0.00001 -0.00001 0.00024 0.00023 0.00638 D9 3.07711 -0.00001 -0.00006 -0.00042 -0.00048 3.07663 D10 -0.00783 -0.00001 0.00001 -0.00031 -0.00029 -0.00812 D11 -3.13627 -0.00003 0.00028 -0.00120 -0.00092 -3.13720 D12 -3.07314 0.00001 0.00007 0.00042 0.00049 -3.07264 D13 0.08160 -0.00001 0.00034 -0.00048 -0.00014 0.08146 D14 -1.34580 -0.00003 -0.00186 0.00009 -0.00177 -1.34757 D15 2.79910 -0.00002 -0.00189 0.00009 -0.00181 2.79729 D16 0.75182 0.00001 -0.00182 0.00023 -0.00159 0.75022 D17 1.71119 -0.00005 -0.00193 -0.00069 -0.00262 1.70857 D18 -0.42709 -0.00003 -0.00197 -0.00069 -0.00266 -0.42975 D19 -2.47438 -0.00001 -0.00190 -0.00054 -0.00245 -2.47682 D20 -0.00272 -0.00000 0.00001 -0.00011 -0.00011 -0.00282 D21 3.13053 0.00000 -0.00005 0.00012 0.00008 3.13060 D22 -0.00175 -0.00000 -0.00000 -0.00006 -0.00006 -0.00181 D23 -3.13484 -0.00001 0.00005 -0.00030 -0.00024 -3.13508 D24 0.00565 0.00001 -0.00001 0.00021 0.00021 0.00585 D25 3.13337 0.00003 -0.00029 0.00116 0.00087 3.13424 D26 -0.00613 -0.00000 -0.00028 0.00031 0.00002 -0.00610 D27 -3.14063 0.00002 -0.00000 0.00094 0.00093 -3.13970 D28 0.01070 -0.00001 0.00012 -0.00015 -0.00003 0.01066 D29 -3.13856 -0.00000 -0.00002 -0.00015 -0.00017 -3.13873 D30 1.24910 0.00004 0.00112 0.00020 0.00131 1.25041 D31 -2.92277 0.00004 0.00121 0.00022 0.00143 -2.92134 D32 -0.81154 -0.00000 0.00111 -0.00016 0.00096 -0.81058 D33 -2.92653 0.00001 0.00127 0.00004 0.00131 -2.92522 D34 -0.81521 0.00002 0.00137 0.00006 0.00143 -0.81378 D35 1.29602 -0.00003 0.00127 -0.00032 0.00095 1.29697 D36 -0.84288 0.00002 0.00124 0.00009 0.00133 -0.84155 D37 1.26844 0.00003 0.00134 0.00011 0.00145 1.26989 D38 -2.90352 -0.00002 0.00124 -0.00026 0.00097 -2.90254 D39 -0.97943 -0.00001 -0.00114 0.00013 -0.00101 -0.98044 D40 1.14510 -0.00002 -0.00090 0.00016 -0.00074 1.14436 D41 -3.07447 -0.00002 -0.00092 -0.00008 -0.00101 -3.07548 D42 -3.08184 -0.00003 -0.00120 0.00000 -0.00120 -3.08304 D43 -0.95732 -0.00003 -0.00096 0.00003 -0.00092 -0.95824 D44 1.10630 -0.00004 -0.00098 -0.00021 -0.00119 1.10510 D45 1.07519 0.00000 -0.00095 0.00004 -0.00091 1.07428 D46 -3.08347 -0.00000 -0.00071 0.00008 -0.00063 -3.08411 D47 -1.01986 -0.00000 -0.00073 -0.00017 -0.00091 -1.02077 D48 0.08582 -0.00000 0.00039 -0.00027 0.00011 0.08593 D49 -3.06254 0.00000 0.00012 -0.00000 0.00012 -3.06242 D50 2.17414 0.00001 0.00035 0.00008 0.00042 2.17456 D51 -0.97422 0.00001 0.00008 0.00035 0.00043 -0.97379 D52 -2.00617 0.00001 0.00022 -0.00011 0.00011 -2.00606 D53 1.12866 0.00002 -0.00005 0.00016 0.00012 1.12878 D54 1.01893 0.00001 0.00049 0.00042 0.00092 1.01985 D55 3.11283 0.00002 0.00047 0.00056 0.00103 3.11387 D56 -1.07484 0.00000 0.00031 0.00049 0.00081 -1.07403 D57 -1.10573 0.00001 0.00028 0.00047 0.00076 -1.10497 D58 0.98818 0.00002 0.00026 0.00061 0.00087 0.98905 D59 3.08369 0.00000 0.00010 0.00054 0.00064 3.08433 D60 3.09504 -0.00000 0.00043 0.00032 0.00075 3.09579 D61 -1.09424 0.00001 0.00041 0.00046 0.00086 -1.09337 D62 1.00128 -0.00001 0.00025 0.00039 0.00064 1.00191 D63 2.29344 -0.00001 0.00130 0.00056 0.00185 2.29530 D64 -0.85592 -0.00003 0.00100 -0.00013 0.00086 -0.85505 D65 -1.85018 0.00003 0.00138 0.00084 0.00221 -1.84797 D66 1.28365 0.00001 0.00107 0.00015 0.00122 1.28487 D67 0.24083 0.00003 0.00120 0.00107 0.00227 0.24310 D68 -2.90852 0.00000 0.00089 0.00038 0.00127 -2.90725 D69 -0.01029 0.00001 0.00010 -0.00007 0.00003 -0.01027 D70 3.13960 0.00001 0.00025 -0.00008 0.00017 3.13977 D71 3.11438 -0.00000 -0.00028 -0.00005 -0.00033 3.11405 D72 -0.01891 -0.00001 -0.00013 -0.00006 -0.00019 -0.01909 D73 2.94738 0.00001 -0.00203 0.00055 -0.00148 2.94589 D74 -0.19281 0.00000 -0.00210 0.00042 -0.00169 -0.19450 D75 -0.20293 0.00001 -0.00219 0.00055 -0.00164 -0.20456 D76 2.94007 0.00001 -0.00226 0.00042 -0.00184 2.93823 D77 3.13814 -0.00001 -0.00022 -0.00018 -0.00040 3.13774 D78 -0.01717 -0.00001 -0.00024 -0.00028 -0.00052 -0.01769 D79 -0.00484 -0.00000 -0.00015 -0.00005 -0.00020 -0.00504 D80 3.12303 -0.00000 -0.00016 -0.00015 -0.00032 3.12272 D81 -3.14100 0.00001 0.00017 0.00030 0.00047 -3.14053 D82 -0.00605 0.00000 0.00011 0.00009 0.00021 -0.00584 D83 0.00196 0.00001 0.00010 0.00017 0.00027 0.00223 D84 3.13692 -0.00000 0.00004 -0.00003 0.00001 3.13693 D85 0.00459 -0.00000 0.00009 -0.00009 0.00000 0.00459 D86 3.13879 0.00000 0.00007 -0.00005 0.00002 3.13882 D87 -3.12346 -0.00000 0.00010 0.00001 0.00012 -3.12334 D88 0.01074 0.00000 0.00009 0.00005 0.00014 0.01088 D89 3.13772 0.00000 0.00004 0.00002 0.00006 3.13778 D90 -0.00143 0.00000 0.00002 0.00011 0.00013 -0.00130 D91 0.00349 -0.00000 0.00006 -0.00002 0.00004 0.00353 D92 -3.13566 0.00000 0.00004 0.00007 0.00011 -3.13556 D93 -3.14056 0.00000 -0.00009 0.00010 0.00001 -3.14055 D94 0.00354 0.00000 0.00000 0.00007 0.00007 0.00361 D95 -0.00140 0.00000 -0.00006 0.00001 -0.00006 -0.00146 D96 -3.14049 0.00000 0.00002 -0.00002 0.00000 -3.14049 D97 0.00112 -0.00000 0.00000 -0.00015 -0.00015 0.00097 D98 -3.13380 0.00000 0.00006 0.00006 0.00012 -3.13368 D99 3.14020 -0.00000 -0.00009 -0.00012 -0.00020 3.13999 D100 0.00528 0.00000 -0.00003 0.00009 0.00006 0.00534 D101 3.13372 0.00000 -0.00017 0.00020 0.00003 3.13376 D102 -0.00931 0.00001 0.00007 0.00004 0.00011 -0.00920 D103 -0.00145 -0.00000 0.00008 -0.00005 0.00003 -0.00142 D104 3.13870 0.00000 0.00033 -0.00022 0.00011 3.13881 D105 0.02862 -0.00001 0.00035 -0.00040 -0.00005 0.02857 D106 -3.13422 0.00000 0.00009 0.00007 0.00016 -3.13406 D107 -3.11952 0.00000 0.00010 -0.00014 -0.00004 -3.11956 D108 0.00083 0.00001 -0.00017 0.00034 0.00017 0.00100 D109 3.14146 -0.00000 -0.00007 -0.00002 -0.00009 3.14137 D110 -0.00093 -0.00001 0.00005 -0.00029 -0.00025 -0.00118 D111 0.00132 -0.00000 -0.00031 0.00014 -0.00017 0.00115 D112 -3.14107 -0.00001 -0.00020 -0.00013 -0.00033 -3.14140 D113 -3.13847 0.00000 0.00001 0.00009 0.00010 -3.13837 D114 -0.00105 -0.00000 0.00015 -0.00013 0.00002 -0.00103 D115 0.00392 0.00001 -0.00010 0.00036 0.00026 0.00418 D116 3.14135 0.00001 0.00004 0.00014 0.00018 3.14152 D117 -0.00443 -0.00000 0.00002 -0.00008 -0.00006 -0.00449 D118 3.13444 -0.00001 0.00008 -0.00018 -0.00010 3.13434 D119 3.14139 0.00000 -0.00012 0.00014 0.00002 3.14141 D120 -0.00293 -0.00000 -0.00006 0.00004 -0.00001 -0.00295 D121 3.12271 0.00000 -0.00015 0.00020 0.00005 3.12276 D122 0.00217 -0.00001 0.00011 -0.00027 -0.00016 0.00202 D123 -0.01622 0.00000 -0.00021 0.00030 0.00009 -0.01613 D124 -3.13675 -0.00000 0.00006 -0.00017 -0.00012 -3.13687 Item Value Threshold Converged? Maximum Force 0.000130 0.000002 NO RMS Force 0.000035 0.000001 NO Maximum Displacement 0.010251 0.000006 NO RMS Displacement 0.001929 0.000004 NO Predicted change in Energy=-9.246475D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900394 8.108522 6.708840 2 9 0 -1.698457 11.028946 3.031883 3 9 0 2.324129 9.169921 -0.072494 4 8 0 1.178591 8.317393 4.494643 5 7 0 1.076556 11.289125 4.980440 6 7 0 2.362482 11.075298 5.326194 7 7 0 2.152909 13.029182 4.211739 8 7 0 -0.480562 7.325192 6.511562 9 7 0 3.575062 4.007392 12.025195 10 6 0 2.963828 12.145953 4.844855 11 6 0 0.972573 12.450474 4.314752 12 6 0 0.045101 10.315051 5.240584 13 6 0 0.064093 9.134091 4.240178 14 6 0 -1.256957 8.318490 4.395896 15 6 0 -1.258803 7.087987 3.488193 16 6 0 -1.427456 7.895856 5.824606 17 6 0 -2.168622 7.379624 8.074089 18 6 0 -0.876499 7.029202 7.796002 19 6 0 2.819250 4.519607 11.310614 20 6 0 0.069289 6.384981 8.712354 21 6 0 -0.205364 6.277080 10.079766 22 6 0 0.689826 5.664404 10.934532 23 6 0 1.888855 5.149428 10.430849 24 6 0 2.176603 5.254444 9.067299 25 6 0 1.271495 5.866845 8.220861 26 6 0 0.193781 9.629509 2.812293 27 6 0 1.223221 9.171960 1.996200 28 6 0 1.319966 9.627683 0.694580 29 6 0 0.425841 10.532168 0.153485 30 6 0 -0.603426 10.998591 0.959451 31 6 0 -0.697447 10.541117 2.258428 32 1 0 4.024186 12.297159 4.961703 33 1 0 0.032417 12.824608 3.945183 34 1 0 0.992280 7.854978 5.329785 35 1 0 -2.084344 8.973145 4.123738 36 1 0 -2.724757 7.238851 8.984549 37 1 0 -1.119987 6.685608 10.485057 38 1 0 0.471039 5.587624 11.989510 39 1 0 3.102514 4.855411 8.679364 40 1 0 1.487491 5.943062 7.165774 41 1 0 1.939924 8.465958 2.383809 42 1 0 0.536672 10.863240 -0.868141 43 1 0 -1.328398 11.710981 0.594841 44 1 0 -0.910081 10.831329 5.207818 45 1 0 0.196865 9.923272 6.243501 46 1 0 -0.407461 6.452214 3.723915 47 1 0 -2.173436 6.515148 3.628712 48 1 0 -1.193747 7.384911 2.442969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847014 0.000000 3 F 8.626047 5.410575 0.000000 4 O 4.645902 4.215399 4.785165 0.000000 5 N 5.377707 3.400774 5.619573 3.012906 0.000000 6 N 6.197688 4.664465 5.725186 3.114340 1.348656 7 N 7.482264 4.497335 5.768697 4.819781 2.185689 8 N 2.551100 5.225823 7.390474 2.793780 4.525672 9 N 9.328153 12.569482 13.212517 9.001577 10.435264 10 C 7.359646 5.125570 5.783277 4.238820 2.077097 11 C 6.291587 3.286471 5.642398 4.142120 1.342641 12 C 3.962384 2.903102 5.893563 2.414925 1.442357 13 C 3.991775 2.856052 4.869105 1.404939 2.493439 14 C 2.845115 3.066272 5.789267 2.437549 3.822519 15 C 3.756179 3.991575 5.463547 2.909513 5.032918 16 C 1.731081 4.205829 7.104465 2.956007 4.300810 17 C 1.711925 6.241990 9.474005 4.989556 5.948616 18 C 2.538308 6.274583 8.760132 4.096559 5.467061 19 C 8.171350 11.459431 12.306328 7.973230 9.430506 20 C 3.975384 7.547124 9.487558 4.770100 6.244389 21 C 4.688337 8.630307 10.855194 6.105063 7.264092 22 C 6.059692 9.845510 11.666799 6.982077 8.199893 23 C 6.748815 10.108523 11.254956 6.766019 8.250010 24 C 6.283629 9.207997 9.944272 5.593466 7.370881 25 C 4.971517 7.898949 8.988775 4.460775 6.319766 26 C 5.202922 2.363727 3.615467 2.349851 2.869578 27 C 6.351698 3.613480 2.343395 2.640927 3.661910 28 C 7.502707 4.066620 1.343983 4.022105 4.603068 29 C 7.740192 3.611732 2.347399 4.931280 4.929089 30 C 6.832572 2.344139 3.602710 4.781421 4.367505 31 C 5.529617 1.355814 4.055033 3.669485 3.334059 32 H 8.279311 6.170998 6.165464 4.914682 3.115286 33 H 6.203277 2.656020 5.894947 4.683012 2.125956 34 H 4.137510 4.753366 5.717299 0.972626 3.452898 35 H 2.845393 2.359528 6.089476 3.348780 4.011109 36 H 2.442545 7.131083 10.547526 6.046373 6.847451 37 H 4.410708 8.645751 11.379614 6.620516 7.504530 38 H 6.753292 10.702980 12.718440 8.007827 9.055430 39 H 7.106378 9.646549 9.788560 5.761831 7.692803 40 H 4.914422 7.287354 7.969009 3.587172 5.790073 41 H 6.500948 4.497413 2.583912 2.248849 3.931688 42 H 8.764276 4.498160 2.587544 5.971001 5.888867 43 H 7.268415 2.557594 4.499253 5.745423 5.019487 44 H 3.691624 2.322775 6.411091 3.345302 2.051343 45 H 3.619788 3.889634 6.707055 2.569268 2.057847 46 H 4.227038 4.805419 5.409273 2.566802 5.213144 47 H 3.543233 4.577792 6.401158 3.903076 5.931313 48 H 4.651227 3.725659 4.678596 3.272136 5.180340 6 7 8 9 10 6 N 0.000000 7 N 2.259113 0.000000 8 N 4.852967 6.690280 0.000000 9 N 9.813372 12.019372 7.606316 0.000000 10 C 1.318941 1.355920 6.154792 10.870468 0.000000 11 C 2.201357 1.318601 5.762472 11.726445 2.082988 12 C 2.440401 3.587183 3.291043 9.913533 3.468107 13 C 3.198485 4.419919 2.954311 9.960745 4.224382 14 C 4.643898 5.818223 2.462818 10.007007 5.715424 15 C 5.691274 6.889201 3.130924 10.282836 6.727121 16 C 4.972012 6.463079 1.301605 8.865250 6.189234 17 C 6.460637 8.093878 2.300869 7.744230 7.712839 18 C 5.741240 7.617349 1.376286 6.843523 7.045461 19 C 8.888138 11.101842 6.464593 1.159415 9.999405 20 C 6.222852 8.291104 2.455569 5.377573 7.518291 21 C 7.225868 9.251274 3.729122 4.819523 8.478900 22 C 7.970508 10.078517 4.867308 3.501403 9.179636 23 C 7.835673 10.041792 5.070394 2.586403 9.017220 24 C 6.921904 9.166437 4.228512 3.501425 8.120447 25 C 6.057832 8.255242 2.849242 4.820472 7.327251 26 C 3.621224 4.165862 4.410125 11.310120 4.258750 27 C 4.001183 4.544347 5.167390 11.523223 4.470926 28 C 4.963292 4.963305 6.510042 12.847411 5.125304 29 C 5.549999 5.068261 7.178538 13.907832 5.572668 30 C 5.279293 4.722082 6.658445 13.739990 5.397972 31 C 4.365742 4.257983 5.336512 12.503345 4.761306 32 H 2.094531 2.144757 6.885875 10.900224 1.077440 33 H 3.224357 2.146948 6.090404 12.473180 3.140565 34 H 3.499703 5.419361 1.961258 8.142678 4.747065 35 H 5.063518 5.866302 3.315052 10.914239 6.005894 36 H 7.347237 8.949819 3.340589 7.705555 8.577687 37 H 7.616485 9.503015 4.075119 5.620352 8.848999 38 H 8.836962 10.894916 5.825169 3.483299 10.013579 39 H 7.104815 9.363331 4.861853 3.483823 8.238610 40 H 5.521731 7.705985 2.492290 5.631940 6.785432 41 H 3.955356 4.920336 4.919191 10.747503 4.543951 42 H 6.461295 5.754016 8.246973 14.915515 6.338356 43 H 6.034268 5.190289 7.413606 14.630181 6.055990 44 H 3.283779 3.899313 3.765267 10.637634 4.106964 45 H 2.618877 4.195336 2.698292 8.935202 3.814788 46 H 5.622525 7.074600 2.922056 9.526221 6.711241 47 H 6.652140 7.841544 3.439887 10.480220 7.718578 48 H 5.880365 6.796060 4.131059 11.223557 6.761804 11 12 13 14 15 11 C 0.000000 12 C 2.505473 0.000000 13 C 3.439373 1.547849 0.000000 14 C 4.695815 2.528855 1.560330 0.000000 15 C 5.866728 3.896791 2.549917 1.529073 0.000000 16 C 5.365104 2.891714 2.503669 1.499634 2.477886 17 C 7.050760 4.641772 4.770958 3.904063 4.684363 18 C 6.702861 4.263368 4.237825 3.656191 4.325139 19 C 10.735499 8.839023 8.881184 8.880333 9.187892 20 C 7.546193 5.243970 5.249571 4.912148 5.435982 21 C 8.528406 6.307584 6.506605 6.130219 6.724294 22 C 9.484312 7.380056 7.566019 7.320376 7.827624 23 C 9.568254 7.551288 7.584966 7.507314 7.865509 24 C 8.707424 6.693040 6.543352 6.557418 6.803698 25 C 7.661018 5.492962 5.289476 5.199423 5.503793 26 C 3.289641 2.527581 1.516942 2.516190 3.004359 27 C 4.023327 3.636021 2.525954 3.555029 3.567832 28 C 4.603746 4.771153 3.793694 4.696196 4.572131 29 C 4.614646 5.105945 4.334344 5.072497 5.081406 30 C 3.981178 4.383596 3.832115 4.406722 4.702859 31 C 3.265437 3.081515 2.546958 3.133990 3.708308 32 H 3.123203 4.454172 5.119369 6.636296 7.564171 33 H 1.077241 2.824199 3.702423 4.708580 5.897873 34 H 4.706300 2.637624 1.919611 2.479125 3.007841 35 H 4.633901 2.753651 2.157602 1.089593 2.153893 36 H 7.914433 5.581433 5.820539 4.937185 5.690493 37 H 8.699721 6.483424 6.811434 6.305787 7.009799 38 H 10.307868 8.250939 8.532009 8.252671 8.804307 39 H 9.015069 7.140074 6.873535 7.024672 7.138189 40 H 7.123193 4.990103 4.557175 4.565839 4.730495 41 H 4.532182 3.894953 2.722361 3.780250 3.653809 42 H 5.437987 6.152940 5.413705 6.115794 6.037708 43 H 4.436108 5.041631 4.676310 5.095303 5.454210 44 H 2.638860 1.086274 2.183108 2.663438 4.134166 45 H 3.272391 1.087367 2.157252 2.846501 4.213019 46 H 6.183260 4.174519 2.771526 2.157820 1.088373 47 H 6.752489 4.686075 3.498470 2.163457 1.088321 48 H 5.818628 4.236403 2.805664 2.165522 1.088527 16 17 18 19 20 16 C 0.000000 17 C 2.424045 0.000000 18 C 2.222846 1.367373 0.000000 19 C 7.715559 6.598004 5.684111 0.000000 20 C 3.586374 2.530799 1.466027 4.218158 0.000000 21 C 4.713844 3.015415 2.496335 3.708367 1.398889 22 C 5.964361 4.392589 3.763830 2.446721 2.417100 23 C 6.305416 5.195307 4.257130 1.426988 2.791171 24 C 5.520993 4.937999 3.753317 2.446516 2.417617 25 C 4.140442 3.760910 2.479003 3.709066 1.398331 26 C 3.835100 6.191076 5.722276 10.257955 6.734477 27 C 4.828170 7.187335 6.529773 10.533281 7.362441 28 C 6.071633 8.466473 7.874437 11.876046 8.738651 29 C 6.522765 8.910989 8.507345 12.898094 9.517381 30 C 5.828870 8.134176 7.910060 12.682213 9.046848 31 C 4.499772 6.780951 6.559751 11.426627 7.714565 32 H 7.059496 8.498233 7.733133 10.111917 8.041297 33 H 5.473213 7.179156 7.017240 11.445045 8.012245 34 H 2.470151 4.212893 3.202572 7.087513 3.801918 35 H 2.117783 4.260479 4.327046 9.773967 5.691408 36 H 3.478489 1.076124 2.207409 6.598551 2.934259 37 H 4.824836 2.719202 2.721830 4.570633 2.155743 38 H 6.851150 5.050702 4.634599 2.667518 3.396605 39 H 6.157482 5.875618 4.619333 2.667673 3.397224 40 H 3.756202 4.031862 2.676815 4.580339 2.144412 41 H 4.848025 7.102081 6.268041 9.799732 6.919554 42 H 7.579976 9.970841 9.579367 13.920270 10.585799 43 H 6.474213 8.683650 8.601162 13.555318 9.808865 44 H 3.043864 4.659796 4.599565 9.538861 5.745516 45 H 2.631408 3.926413 3.455142 7.858252 4.316366 46 H 2.745432 4.783909 4.139421 8.467859 5.011620 47 H 2.699035 4.528655 4.394611 9.376605 5.557894 48 H 3.427996 5.714886 5.374210 10.146391 6.473045 21 22 23 24 25 21 C 0.000000 22 C 1.381073 0.000000 23 C 2.404291 1.398773 0.000000 24 C 2.782919 2.421803 1.397532 0.000000 25 C 2.409343 2.782684 2.404136 1.382285 0.000000 26 C 8.013380 9.052010 8.999267 7.886563 6.676205 27 C 8.704322 9.616716 9.368412 8.139798 7.047873 28 C 10.081413 10.998240 10.731885 9.484802 8.413748 29 C 10.818283 11.831982 11.693525 10.505980 9.357506 30 C 10.277707 11.385442 11.407522 10.317993 9.087256 31 C 8.921742 10.048962 10.126586 9.086792 7.827909 32 H 8.962423 9.528173 9.249933 8.358787 7.716759 33 H 8.975509 10.027547 10.218543 9.388343 8.259976 34 H 5.146497 6.025220 5.843347 4.704722 3.519795 35 H 6.802470 8.064162 8.377755 7.511538 6.139803 36 H 2.910643 4.235646 5.267152 5.288482 4.293676 37 H 1.080597 2.126101 3.378745 3.863388 3.393544 38 H 2.140092 1.080158 2.152125 3.399893 3.862824 39 H 3.863201 3.400193 2.151072 1.080293 2.141461 40 H 3.386544 3.862313 3.384031 2.136555 1.079663 41 H 8.283791 9.084399 8.703840 7.418819 6.424435 42 H 11.892861 12.897846 12.733547 11.526532 10.397783 43 H 10.988734 12.146750 12.253642 11.214029 9.953369 44 H 6.706242 7.877314 8.209635 7.451501 6.203532 45 H 5.307865 6.355056 6.571628 5.804408 4.638898 46 H 6.361474 7.336053 7.207863 6.055063 4.835708 47 H 6.748784 7.892848 8.039681 7.077461 5.777169 48 H 7.779772 8.866489 8.849071 7.731746 6.462660 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398543 1.382483 0.000000 29 C 2.817429 2.425197 1.382149 0.000000 30 C 2.437816 2.783535 2.376759 1.387992 0.000000 31 C 1.389994 2.373250 2.711077 2.385926 1.380385 32 H 5.138903 5.138724 5.713777 6.259572 6.254526 33 H 3.393837 4.307944 4.737566 4.448262 3.557138 34 H 3.181875 3.591735 4.973428 5.855107 5.615015 35 H 2.709346 3.937757 4.876154 4.949191 4.038349 36 H 7.233937 8.255935 9.528373 9.937802 9.112513 37 H 8.322490 9.150588 10.510120 11.132250 10.469280 38 H 10.031700 10.643283 12.025731 12.827394 12.332690 39 H 8.104028 8.174902 9.471475 10.586821 10.538962 40 H 5.849476 6.100829 7.448547 8.447437 8.273376 41 H 2.141604 1.078120 2.141833 3.396471 3.861561 42 H 3.896827 3.396502 2.140618 1.079635 2.158295 43 H 3.400978 3.862796 3.371040 2.159109 1.079826 44 H 2.898521 4.197496 5.176021 5.236456 4.262703 45 H 3.443761 4.433671 5.669150 6.124662 5.451418 46 H 3.359725 3.611252 4.716405 5.485288 5.324491 47 H 3.996186 4.610967 5.522759 5.913534 5.448958 48 H 2.664555 3.038894 3.795476 4.215451 3.950694 31 32 33 34 35 31 C 0.000000 32 H 5.717097 0.000000 33 H 2.931241 4.152798 0.000000 34 H 4.416305 5.390817 5.247445 0.000000 35 H 2.803819 7.004670 4.398446 3.488620 0.000000 36 H 7.762452 9.344411 8.012359 5.249122 5.200518 37 H 9.095104 9.405289 9.043523 5.692620 6.828557 38 H 10.981639 10.345666 10.829474 7.054397 8.936560 39 H 9.380585 8.369594 9.764531 4.966908 8.038219 40 H 7.070934 7.187997 7.735963 2.696574 5.585105 41 H 3.358233 5.066339 5.007425 3.154378 4.413539 42 H 3.376721 6.943051 5.222004 6.904455 5.946515 43 H 2.129367 6.932766 3.783751 6.532534 4.529935 44 H 2.971252 5.153274 2.540809 3.534476 2.450913 45 H 4.130658 4.682600 3.705005 2.396957 3.255772 46 H 4.353260 7.438750 6.391389 2.550655 3.053996 47 H 4.501627 8.580154 6.691429 3.835434 2.508931 48 H 3.200313 7.596119 5.774982 3.651491 2.478030 36 37 38 39 40 36 H 0.000000 37 H 2.265588 0.000000 38 H 4.687158 2.449553 0.000000 39 H 6.303254 4.943648 4.291603 0.000000 40 H 4.767604 4.285785 4.942463 2.466220 0.000000 41 H 8.175256 8.840979 10.134689 7.349945 5.425577 42 H 10.993117 12.210333 13.898044 11.568596 9.468685 43 H 9.609213 11.095683 13.060320 11.488749 9.185602 44 H 5.519297 6.714188 8.683046 7.991505 5.785940 45 H 4.822378 5.496122 7.203445 6.329253 4.284667 46 H 5.801977 6.802588 8.356993 6.279027 3.961877 47 H 5.432559 6.938896 8.817964 7.489958 5.122546 48 H 6.719940 8.072772 9.855871 7.984288 5.618973 41 42 43 44 45 41 H 0.000000 42 H 4.276828 0.000000 43 H 4.940902 2.517433 0.000000 44 H 4.657525 6.245910 4.714693 0.000000 45 H 4.478755 7.181536 6.117981 1.767070 0.000000 46 H 3.370647 6.437042 6.188203 4.650941 4.331485 47 H 4.719658 6.817057 6.075783 4.766451 4.906195 48 H 3.315426 5.104563 4.706228 4.427488 4.777145 46 47 48 46 H 0.000000 47 H 1.769659 0.000000 48 H 1.768896 1.766993 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389335 0.0703866 0.0657630 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6845034080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6446500288 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000504 -0.000070 -0.000244 Rot= 1.000000 -0.000008 0.000011 -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= 39421875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2907. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2907. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2733 2685. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972752 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000028903 -0.000014844 -0.000007354 2 9 -0.000001895 0.000005580 -0.000027402 3 9 0.000039179 -0.000020758 -0.000028649 4 8 0.000020962 -0.000027132 -0.000020682 5 7 0.000028796 0.000122358 -0.000006628 6 7 0.000019326 -0.000043682 0.000018085 7 7 0.000052380 0.000047123 -0.000028542 8 7 -0.000051606 0.000019205 -0.000014653 9 7 -0.000002462 0.000019357 0.000005844 10 6 -0.000042055 -0.000037127 0.000002208 11 6 -0.000004677 -0.000050340 0.000034189 12 6 -0.000015647 -0.000066123 -0.000001650 13 6 -0.000080278 0.000074946 -0.000035903 14 6 -0.000008371 -0.000021860 -0.000024242 15 6 0.000013509 0.000013548 0.000020751 16 6 0.000104620 -0.000002651 -0.000004912 17 6 0.000006382 0.000031868 -0.000013588 18 6 0.000015418 -0.000034608 0.000028051 19 6 0.000006769 -0.000065138 -0.000013882 20 6 0.000008451 -0.000000960 -0.000013881 21 6 -0.000002269 -0.000008355 -0.000036368 22 6 0.000037449 -0.000016153 -0.000008877 23 6 -0.000025727 0.000027983 0.000009645 24 6 0.000009662 -0.000014473 0.000029805 25 6 -0.000050049 0.000028201 0.000019656 26 6 0.000025357 -0.000039534 0.000014166 27 6 -0.000002480 0.000005747 -0.000005049 28 6 -0.000064278 0.000022359 0.000080358 29 6 0.000011326 -0.000007872 -0.000018917 30 6 0.000005451 -0.000000277 -0.000010177 31 6 -0.000014267 0.000013724 0.000031389 32 1 0.000002358 -0.000000290 -0.000002911 33 1 0.000008712 -0.000004997 0.000001763 34 1 -0.000002573 0.000009917 0.000000446 35 1 0.000000097 0.000013331 0.000013443 36 1 0.000002926 0.000011942 -0.000003756 37 1 -0.000000111 0.000001516 0.000002680 38 1 0.000005340 -0.000002389 -0.000006331 39 1 -0.000012968 -0.000001773 0.000003589 40 1 -0.000004576 -0.000001058 -0.000002313 41 1 0.000008912 -0.000011669 -0.000008196 42 1 -0.000005527 0.000002230 0.000005517 43 1 0.000002664 0.000004868 0.000001497 44 1 0.000009343 0.000013140 0.000017596 45 1 0.000019396 0.000002657 -0.000003934 46 1 -0.000015071 -0.000002550 -0.000002113 47 1 -0.000022513 -0.000003798 -0.000001423 48 1 -0.000006479 0.000008809 0.000011655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122358 RMS 0.000027478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060602 RMS 0.000016544 Search for a local minimum. Step number 12 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -9.13D-07 DEPred=-9.25D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.02D-02 DXMaxT set to 2.12D-01 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00370 0.00418 0.00697 0.00784 Eigenvalues --- 0.01089 0.01202 0.01347 0.01663 0.01697 Eigenvalues --- 0.01800 0.01843 0.01891 0.02109 0.02120 Eigenvalues --- 0.02149 0.02187 0.02192 0.02225 0.02227 Eigenvalues --- 0.02237 0.02256 0.02257 0.02263 0.02269 Eigenvalues --- 0.02281 0.02296 0.02300 0.02315 0.02317 Eigenvalues --- 0.02324 0.02412 0.02486 0.02555 0.02621 Eigenvalues --- 0.03651 0.03818 0.04555 0.05010 0.05177 Eigenvalues --- 0.05472 0.05624 0.05696 0.05938 0.06950 Eigenvalues --- 0.07050 0.07760 0.08384 0.09607 0.12753 Eigenvalues --- 0.15751 0.15861 0.15878 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16009 0.16019 0.16104 0.16175 0.17023 Eigenvalues --- 0.18840 0.19451 0.20966 0.22011 0.22388 Eigenvalues --- 0.22544 0.22920 0.23428 0.23551 0.23760 Eigenvalues --- 0.23960 0.24418 0.24603 0.24983 0.25000 Eigenvalues --- 0.25006 0.25169 0.25451 0.26154 0.26772 Eigenvalues --- 0.29094 0.29415 0.30082 0.30723 0.31053 Eigenvalues --- 0.31437 0.33455 0.34819 0.34909 0.34981 Eigenvalues --- 0.35049 0.35111 0.35298 0.35420 0.35832 Eigenvalues --- 0.35950 0.35958 0.35995 0.36009 0.36043 Eigenvalues --- 0.36233 0.36294 0.36459 0.36476 0.37417 Eigenvalues --- 0.39082 0.39912 0.41311 0.42159 0.42919 Eigenvalues --- 0.43554 0.44411 0.45094 0.46095 0.46803 Eigenvalues --- 0.47225 0.47307 0.47544 0.47818 0.48287 Eigenvalues --- 0.48357 0.48928 0.49287 0.50085 0.52892 Eigenvalues --- 0.53128 0.53730 0.54558 0.56645 0.60195 Eigenvalues --- 0.64289 0.66850 1.28572 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.92756990D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13145 0.22073 -0.26959 -0.09530 -0.07881 RFO-DIIS coefs: -0.02514 0.02435 0.10096 -0.00385 -0.00480 Iteration 1 RMS(Cart)= 0.00142462 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27127 0.00001 0.00014 -0.00006 0.00007 3.27134 R2 3.23507 -0.00001 -0.00009 0.00003 -0.00006 3.23501 R3 2.56212 -0.00001 -0.00010 0.00005 -0.00005 2.56207 R4 2.53976 0.00005 0.00004 0.00004 0.00008 2.53984 R5 2.65495 0.00002 0.00001 0.00003 0.00004 2.65499 R6 1.83800 -0.00000 -0.00004 0.00000 -0.00004 1.83796 R7 2.54859 -0.00000 -0.00004 0.00004 -0.00000 2.54859 R8 2.53722 -0.00004 0.00000 -0.00007 -0.00007 2.53715 R9 2.72566 0.00005 0.00008 0.00005 0.00012 2.72578 R10 2.49244 -0.00001 -0.00005 0.00002 -0.00003 2.49241 R11 2.56232 0.00001 0.00011 -0.00005 0.00006 2.56238 R12 2.49179 0.00003 -0.00002 0.00008 0.00006 2.49186 R13 2.45968 -0.00002 -0.00000 -0.00003 -0.00004 2.45964 R14 2.60080 0.00002 0.00006 0.00001 0.00007 2.60087 R15 2.19098 -0.00001 0.00006 -0.00004 0.00001 2.19099 R16 2.03607 -0.00000 -0.00001 0.00001 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00002 0.00001 2.03571 R18 2.92501 0.00002 0.00013 -0.00007 0.00007 2.92508 R19 2.05276 0.00000 -0.00006 0.00006 0.00000 2.05276 R20 2.05483 -0.00000 -0.00005 0.00003 -0.00002 2.05481 R21 2.94860 -0.00002 0.00014 -0.00013 0.00001 2.94860 R22 2.86660 -0.00004 0.00003 -0.00015 -0.00012 2.86648 R23 2.88953 -0.00002 -0.00001 -0.00004 -0.00005 2.88948 R24 2.83390 -0.00002 -0.00000 -0.00006 -0.00006 2.83384 R25 2.05903 0.00000 -0.00006 0.00006 -0.00000 2.05903 R26 2.05673 -0.00001 -0.00001 -0.00002 -0.00002 2.05670 R27 2.05663 0.00002 -0.00004 0.00008 0.00005 2.05668 R28 2.05702 -0.00001 0.00002 -0.00004 -0.00002 2.05699 R29 2.58396 0.00000 -0.00000 0.00000 0.00000 2.58396 R30 2.03358 -0.00001 0.00000 -0.00002 -0.00002 2.03356 R31 2.77039 0.00000 0.00002 -0.00000 0.00002 2.77041 R32 2.69662 0.00002 -0.00011 0.00012 0.00001 2.69663 R33 2.64352 -0.00002 0.00009 -0.00010 -0.00001 2.64351 R34 2.64246 -0.00004 0.00010 -0.00016 -0.00007 2.64240 R35 2.60985 0.00003 -0.00001 0.00006 0.00005 2.60990 R36 2.04203 0.00000 -0.00003 0.00003 -0.00000 2.04203 R37 2.64330 -0.00004 0.00009 -0.00015 -0.00006 2.64324 R38 2.04120 -0.00001 -0.00001 -0.00001 -0.00002 2.04118 R39 2.64095 -0.00002 0.00005 -0.00009 -0.00004 2.64091 R40 2.61214 0.00003 -0.00002 0.00007 0.00006 2.61220 R41 2.04146 -0.00001 -0.00000 -0.00003 -0.00003 2.04142 R42 2.04027 0.00000 -0.00003 0.00002 -0.00001 2.04025 R43 2.62876 -0.00001 0.00007 -0.00007 0.00000 2.62876 R44 2.62671 0.00003 -0.00007 0.00006 -0.00001 2.62670 R45 2.61251 -0.00004 -0.00000 -0.00008 -0.00008 2.61243 R46 2.03735 0.00001 0.00002 0.00001 0.00003 2.03738 R47 2.61188 -0.00001 0.00008 -0.00006 0.00001 2.61190 R48 2.62292 -0.00000 -0.00006 0.00003 -0.00003 2.62289 R49 2.04021 -0.00001 0.00002 -0.00002 -0.00001 2.04021 R50 2.60855 0.00001 0.00005 -0.00000 0.00004 2.60859 R51 2.04058 0.00000 -0.00002 0.00001 -0.00000 2.04057 A1 1.56213 -0.00001 -0.00003 -0.00001 -0.00004 1.56210 A2 1.85452 -0.00001 -0.00004 0.00001 -0.00003 1.85449 A3 1.91569 0.00002 0.00009 -0.00004 0.00006 1.91574 A4 2.12768 -0.00005 -0.00020 0.00001 -0.00019 2.12749 A5 2.23723 0.00003 0.00011 -0.00000 0.00010 2.23733 A6 1.78489 -0.00003 -0.00013 0.00006 -0.00006 1.78483 A7 1.78543 -0.00004 -0.00013 0.00004 -0.00009 1.78534 A8 1.95796 0.00001 -0.00010 0.00012 0.00002 1.95797 A9 2.01141 0.00003 0.00015 -0.00007 0.00008 2.01149 A10 2.12122 -0.00001 -0.00007 0.00008 0.00001 2.12122 A11 2.15053 -0.00002 -0.00008 -0.00001 -0.00008 2.15044 A12 1.92733 0.00001 0.00002 0.00000 0.00002 1.92735 A13 2.13898 -0.00001 -0.00008 -0.00005 -0.00012 2.13885 A14 2.21680 0.00000 0.00005 0.00005 0.00011 2.21691 A15 1.97133 0.00003 -0.00008 0.00015 0.00007 1.97140 A16 1.87801 -0.00001 0.00012 -0.00007 0.00005 1.87806 A17 1.88585 -0.00002 -0.00009 -0.00012 -0.00021 1.88564 A18 1.93255 0.00001 0.00005 0.00005 0.00011 1.93266 A19 1.89601 -0.00001 0.00017 -0.00014 0.00003 1.89604 A20 1.89841 0.00000 -0.00018 0.00012 -0.00006 1.89836 A21 1.91366 -0.00001 0.00017 -0.00018 -0.00002 1.91365 A22 1.92804 -0.00000 -0.00006 -0.00011 -0.00017 1.92787 A23 1.86766 -0.00003 0.00002 -0.00020 -0.00018 1.86747 A24 1.90067 0.00000 0.00004 0.00008 0.00013 1.90079 A25 1.93933 0.00004 -0.00010 0.00025 0.00015 1.93948 A26 1.91456 0.00000 -0.00007 0.00015 0.00008 1.91464 A27 1.94166 0.00002 -0.00008 0.00020 0.00012 1.94178 A28 1.91628 -0.00001 -0.00014 0.00007 -0.00007 1.91621 A29 1.87960 -0.00000 0.00010 -0.00012 -0.00002 1.87958 A30 1.91625 -0.00001 0.00028 -0.00022 0.00006 1.91631 A31 1.91167 -0.00000 -0.00009 0.00009 -0.00000 1.91167 A32 1.89754 0.00000 -0.00008 -0.00002 -0.00010 1.89744 A33 1.91832 0.00001 0.00015 0.00001 0.00015 1.91848 A34 1.92617 0.00000 -0.00012 0.00010 -0.00002 1.92615 A35 1.92882 -0.00001 -0.00004 -0.00009 -0.00012 1.92870 A36 1.89858 -0.00001 0.00001 -0.00002 -0.00000 1.89858 A37 1.89712 0.00000 0.00007 -0.00002 0.00005 1.89717 A38 1.89419 0.00000 -0.00007 0.00001 -0.00006 1.89413 A39 1.98589 0.00000 0.00005 -0.00004 0.00001 1.98590 A40 2.15167 -0.00006 -0.00029 -0.00009 -0.00038 2.15130 A41 2.14560 0.00006 0.00024 0.00012 0.00036 2.14596 A42 1.92928 0.00002 0.00003 0.00006 0.00009 1.92937 A43 2.10542 -0.00001 -0.00005 -0.00003 -0.00008 2.10534 A44 2.24836 -0.00000 0.00002 -0.00004 -0.00001 2.24834 A45 1.98946 -0.00002 0.00005 -0.00013 -0.00008 1.98938 A46 2.08548 0.00002 0.00003 0.00009 0.00012 2.08559 A47 2.20822 0.00000 -0.00009 0.00005 -0.00004 2.20818 A48 2.11557 0.00001 -0.00003 0.00006 0.00003 2.11560 A49 2.09183 0.00001 0.00001 0.00006 0.00007 2.09190 A50 2.07578 -0.00002 0.00002 -0.00012 -0.00010 2.07568 A51 2.10824 0.00001 -0.00001 0.00006 0.00005 2.10829 A52 2.09861 -0.00000 0.00009 -0.00007 0.00002 2.09862 A53 2.07626 -0.00001 -0.00007 0.00001 -0.00007 2.07619 A54 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D42 -3.08304 0.00003 -0.00054 0.00044 -0.00011 -3.08315 D43 -0.95824 0.00002 -0.00033 0.00034 0.00001 -0.95823 D44 1.10510 0.00002 -0.00044 0.00028 -0.00016 1.10494 D45 1.07428 -0.00002 -0.00040 -0.00002 -0.00043 1.07385 D46 -3.08411 -0.00003 -0.00019 -0.00012 -0.00031 -3.08442 D47 -1.02077 -0.00003 -0.00030 -0.00018 -0.00048 -1.02125 D48 0.08593 -0.00001 -0.00016 -0.00015 -0.00030 0.08562 D49 -3.06242 -0.00001 -0.00036 0.00011 -0.00025 -3.06267 D50 2.17456 -0.00002 -0.00000 -0.00035 -0.00035 2.17421 D51 -0.97379 -0.00002 -0.00020 -0.00009 -0.00029 -0.97408 D52 -2.00606 0.00001 -0.00006 0.00002 -0.00004 -2.00610 D53 1.12878 0.00000 -0.00026 0.00028 0.00002 1.12879 D54 1.01985 -0.00000 0.00076 0.00004 0.00079 1.02064 D55 3.11387 0.00000 0.00079 0.00008 0.00088 3.11474 D56 -1.07403 -0.00001 0.00060 0.00011 0.00071 -1.07332 D57 -1.10497 0.00000 0.00079 -0.00003 0.00076 -1.10421 D58 0.98905 0.00001 0.00083 0.00002 0.00084 0.98989 D59 3.08433 0.00000 0.00064 0.00004 0.00068 3.08501 D60 3.09579 0.00001 0.00077 0.00007 0.00084 3.09663 D61 -1.09337 0.00001 0.00081 0.00012 0.00092 -1.09245 D62 1.00191 0.00000 0.00062 0.00014 0.00076 1.00267 D63 2.29530 0.00001 0.00029 0.00099 0.00127 2.29657 D64 -0.85505 -0.00000 0.00063 -0.00000 0.00062 -0.85443 D65 -1.84797 0.00002 0.00028 0.00114 0.00142 -1.84655 D66 1.28487 0.00001 0.00062 0.00015 0.00077 1.28564 D67 0.24310 0.00001 0.00029 0.00110 0.00140 0.24449 D68 -2.90725 0.00001 0.00063 0.00011 0.00074 -2.90651 D69 -0.01027 0.00001 -0.00035 0.00075 0.00040 -0.00986 D70 3.13977 0.00000 -0.00027 0.00042 0.00014 3.13991 D71 3.11405 0.00000 -0.00010 0.00023 0.00013 3.11418 D72 -0.01909 -0.00000 -0.00003 -0.00011 -0.00013 -0.01923 D73 2.94589 0.00001 0.00107 0.00025 0.00132 2.94721 D74 -0.19450 0.00001 0.00102 0.00027 0.00129 -0.19321 D75 -0.20456 0.00001 0.00099 0.00060 0.00159 -0.20297 D76 2.93823 0.00002 0.00094 0.00062 0.00157 2.93980 D77 3.13774 0.00000 -0.00001 -0.00002 -0.00003 3.13771 D78 -0.01769 0.00000 0.00012 -0.00013 -0.00000 -0.01769 D79 -0.00504 -0.00000 0.00004 -0.00004 -0.00000 -0.00504 D80 3.12272 -0.00000 0.00017 -0.00015 0.00002 3.12274 D81 -3.14053 -0.00000 0.00003 0.00005 0.00008 -3.14046 D82 -0.00584 0.00000 -0.00004 0.00004 0.00000 -0.00584 D83 0.00223 0.00000 -0.00001 0.00007 0.00005 0.00229 D84 3.13693 0.00000 -0.00008 0.00006 -0.00002 3.13691 D85 0.00459 -0.00000 -0.00005 -0.00002 -0.00007 0.00452 D86 3.13882 -0.00000 0.00006 -0.00005 0.00001 3.13883 D87 -3.12334 -0.00000 -0.00017 0.00008 -0.00009 -3.12343 D88 0.01088 0.00000 -0.00007 0.00006 -0.00001 0.01087 D89 3.13778 0.00000 0.00007 0.00002 0.00009 3.13787 D90 -0.00130 0.00000 0.00003 0.00006 0.00009 -0.00122 D91 0.00353 0.00000 -0.00003 0.00005 0.00001 0.00354 D92 -3.13556 0.00000 -0.00008 0.00009 0.00001 -3.13555 D93 -3.14055 -0.00000 -0.00004 0.00000 -0.00004 -3.14059 D94 0.00361 -0.00000 0.00000 -0.00002 -0.00002 0.00359 D95 -0.00146 -0.00000 0.00000 -0.00004 -0.00004 -0.00150 D96 -3.14049 -0.00000 0.00005 -0.00006 -0.00001 -3.14051 D97 0.00097 0.00000 -0.00001 -0.00003 -0.00003 0.00094 D98 -3.13368 -0.00000 0.00006 -0.00002 0.00004 -3.13364 D99 3.13999 -0.00000 -0.00005 -0.00001 -0.00006 3.13994 D100 0.00534 -0.00000 0.00002 0.00000 0.00002 0.00536 D101 3.13376 -0.00000 -0.00007 0.00010 0.00002 3.13378 D102 -0.00920 -0.00000 0.00012 -0.00002 0.00010 -0.00910 D103 -0.00142 0.00000 0.00012 -0.00015 -0.00003 -0.00145 D104 3.13881 0.00000 0.00031 -0.00027 0.00004 3.13885 D105 0.02857 -0.00000 0.00027 -0.00028 -0.00002 0.02855 D106 -3.13406 0.00000 0.00007 0.00003 0.00010 -3.13396 D107 -3.11956 -0.00001 0.00007 -0.00003 0.00004 -3.11952 D108 0.00100 0.00000 -0.00013 0.00028 0.00015 0.00115 D109 3.14137 -0.00000 -0.00005 0.00001 -0.00005 3.14132 D110 -0.00118 -0.00000 -0.00006 -0.00006 -0.00013 -0.00131 D111 0.00115 -0.00000 -0.00025 0.00013 -0.00013 0.00102 D112 -3.14140 -0.00000 -0.00026 0.00006 -0.00020 3.14158 D113 -3.13837 0.00000 -0.00000 0.00009 0.00009 -3.13828 D114 -0.00103 0.00000 0.00007 -0.00005 0.00003 -0.00100 D115 0.00418 0.00000 0.00001 0.00016 0.00017 0.00435 D116 3.14152 0.00000 0.00008 0.00002 0.00011 -3.14156 D117 -0.00449 0.00000 -0.00001 -0.00003 -0.00004 -0.00453 D118 3.13434 0.00000 0.00003 -0.00010 -0.00007 3.13426 D119 3.14141 0.00000 -0.00009 0.00011 0.00002 3.14143 D120 -0.00295 0.00000 -0.00005 0.00004 -0.00001 -0.00296 D121 3.12276 0.00001 -0.00012 0.00012 -0.00000 3.12275 D122 0.00202 -0.00000 0.00008 -0.00019 -0.00012 0.00190 D123 -0.01613 0.00001 -0.00016 0.00019 0.00003 -0.01610 D124 -3.13687 -0.00000 0.00004 -0.00013 -0.00009 -3.13696 Item Value Threshold Converged? Maximum Force 0.000061 0.000002 NO RMS Force 0.000017 0.000001 NO Maximum Displacement 0.007872 0.000006 NO RMS Displacement 0.001425 0.000004 NO Predicted change in Energy=-3.056740D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.900844 8.107002 6.708302 2 9 0 -1.698546 11.029440 3.031945 3 9 0 2.323613 9.169922 -0.072654 4 8 0 1.178066 8.316954 4.493917 5 7 0 1.077273 11.288692 4.980641 6 7 0 2.363105 11.074182 5.326321 7 7 0 2.154473 13.028066 4.211549 8 7 0 -0.480421 7.325287 6.511500 9 7 0 3.575891 4.009701 12.026297 10 6 0 2.964937 12.144458 4.844786 11 6 0 0.973831 12.449945 4.314780 12 6 0 0.045498 10.314846 5.240733 13 6 0 0.063766 9.134122 4.239981 14 6 0 -1.257387 8.318713 4.395872 15 6 0 -1.259991 7.088561 3.487742 16 6 0 -1.427402 7.895714 5.824501 17 6 0 -2.168819 7.378636 8.073661 18 6 0 -0.876488 7.028784 7.795820 19 6 0 2.819478 4.520617 11.311409 20 6 0 0.069376 6.384982 8.712403 21 6 0 -0.206348 6.275290 10.079452 22 6 0 0.688912 5.662992 10.934460 23 6 0 1.889076 5.150126 10.431416 24 6 0 2.177927 5.256954 9.068262 25 6 0 1.272754 5.869014 8.221597 26 6 0 0.193399 9.629627 2.812190 27 6 0 1.222729 9.171976 1.996016 28 6 0 1.319478 9.627783 0.694470 29 6 0 0.425411 10.532348 0.153394 30 6 0 -0.603707 10.998909 0.959443 31 6 0 -0.697679 10.541452 2.258453 32 1 0 4.025379 12.295156 4.961514 33 1 0 0.033814 12.824242 3.945004 34 1 0 0.992203 7.855094 5.329443 35 1 0 -2.084739 8.973675 4.124355 36 1 0 -2.725081 7.237515 8.983976 37 1 0 -1.121909 6.682092 10.484355 38 1 0 0.469238 5.584838 11.989140 39 1 0 3.104713 4.859576 8.680766 40 1 0 1.489641 5.946565 7.166797 41 1 0 1.939352 8.465762 2.383428 42 1 0 0.536192 10.863419 -0.868234 43 1 0 -1.328597 11.711415 0.594900 44 1 0 -0.909525 10.831461 5.208579 45 1 0 0.197577 9.922794 6.243485 46 1 0 -0.409232 6.451959 3.723271 47 1 0 -2.175148 6.516410 3.627841 48 1 0 -1.194596 7.385944 2.442681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847861 0.000000 3 F 8.625898 5.410556 0.000000 4 O 4.645975 4.215429 4.784705 0.000000 5 N 5.378976 3.401440 5.619461 3.013020 0.000000 6 N 6.198644 4.665102 5.725094 3.114406 1.348656 7 N 7.483774 4.497970 5.767866 4.819511 2.185700 8 N 2.551128 5.226076 7.390289 2.793676 4.525320 9 N 9.328292 12.569597 13.212899 9.002151 10.433986 10 C 7.360783 5.126181 5.782765 4.238609 2.077034 11 C 6.293108 3.287111 5.641812 4.141910 1.342601 12 C 3.963491 2.903632 5.893449 2.414957 1.442423 13 C 3.992054 2.856103 4.868985 1.404960 2.493580 14 C 2.844838 3.066425 5.789288 2.437427 3.822744 15 C 3.755214 3.991317 5.463580 2.909547 5.033155 16 C 1.731121 4.206201 7.104235 2.955733 4.300907 17 C 1.711894 6.242469 9.473811 4.989654 5.949154 18 C 2.538359 6.274992 8.760023 4.096723 5.467105 19 C 8.171465 11.459792 12.306860 7.973995 9.429780 20 C 3.975422 7.547459 9.487608 4.770464 6.244059 21 C 4.688297 8.631104 10.855637 6.105997 7.264968 22 C 6.059699 9.846241 11.667363 6.983078 8.200444 23 C 6.748928 10.108884 11.255357 6.766700 8.249362 24 C 6.283796 9.207918 9.944289 5.593563 7.368985 25 C 4.971678 7.898804 8.988599 4.460602 6.317826 26 C 5.203116 2.363731 3.615448 2.349657 2.869828 27 C 6.351666 3.613471 2.343362 2.640562 3.661916 28 C 7.502670 4.066559 1.344026 4.021699 4.603101 29 C 7.740355 3.611696 2.347440 4.930984 4.929431 30 C 6.832960 2.344114 3.602724 4.781225 4.368032 31 C 5.530067 1.355787 4.055042 3.669348 3.334536 32 H 8.280366 6.171596 6.164896 4.914462 3.115231 33 H 6.204868 2.656325 5.893964 4.682549 2.125856 34 H 4.137695 4.753430 5.716999 0.972607 3.452318 35 H 2.844983 2.359804 6.089907 3.348694 4.011340 36 H 2.442457 7.131559 10.547325 6.046518 6.848111 37 H 4.410619 8.646985 11.380306 6.621783 7.506533 38 H 6.753223 10.703939 12.719215 8.009074 9.056640 39 H 7.106554 9.646123 9.788338 5.761522 7.689927 40 H 4.914678 7.286779 7.968387 3.586099 5.786851 41 H 6.500826 4.497480 2.583764 2.248525 3.931619 42 H 8.764414 4.498113 2.587615 5.970691 5.889224 43 H 7.268936 2.557565 4.499273 5.745264 5.020122 44 H 3.692858 2.323679 6.411343 3.345374 2.051434 45 H 3.621239 3.890236 6.706747 2.569255 2.057746 46 H 4.225838 4.805580 5.409697 2.567414 5.213892 47 H 3.542013 4.577081 6.401066 3.903343 5.931524 48 H 4.650454 3.725085 4.678385 3.271678 5.180161 6 7 8 9 10 6 N 0.000000 7 N 2.259183 0.000000 8 N 4.852268 6.689853 0.000000 9 N 9.811596 12.017555 7.606560 0.000000 10 C 1.318927 1.355952 6.154091 10.868377 0.000000 11 C 2.201368 1.318634 5.762165 11.725012 2.082963 12 C 2.440332 3.587278 3.290729 9.912739 3.468051 13 C 3.198582 4.419803 2.954289 9.960995 4.224299 14 C 4.643954 5.818314 2.463016 10.007574 5.715407 15 C 5.691430 6.889135 3.131594 10.284554 6.727086 16 C 4.971799 6.463164 1.301586 8.865456 6.189048 17 C 6.460904 8.094617 2.300843 7.744336 7.713245 18 C 5.740961 7.617422 1.376322 6.843644 7.045230 19 C 8.887000 11.100763 6.464877 1.159422 9.998066 20 C 6.222166 8.290711 2.455692 5.377685 7.517599 21 C 7.226598 9.252338 3.729329 4.819588 8.479736 22 C 7.970892 10.079172 4.867560 3.501446 9.180077 23 C 7.834612 10.040873 5.070659 2.586418 9.016019 24 C 6.919289 9.163972 4.228693 3.501416 8.117564 25 C 6.055186 8.252875 2.849349 4.820500 7.324448 26 C 3.621494 4.165742 4.410092 11.310375 4.258785 27 C 4.001222 4.543805 5.167260 11.523584 4.470618 28 C 4.963393 4.962760 6.509912 12.847744 5.125067 29 C 5.550442 5.068223 7.178529 13.908136 5.572903 30 C 5.279892 4.722418 6.658531 13.740208 5.398462 31 C 4.366236 4.258240 5.336602 12.503517 4.761671 32 H 2.094520 2.144736 6.885077 10.897796 1.077438 33 H 3.224336 2.147041 6.090143 12.471958 3.140573 34 H 3.498845 5.418506 1.961269 8.143116 4.746074 35 H 5.063612 5.866567 3.315038 10.914414 6.006006 36 H 7.347659 8.950787 3.340560 7.705631 8.578304 37 H 7.618471 9.505481 4.075388 5.620372 8.851243 38 H 8.838144 10.896448 5.825424 3.483350 10.014935 39 H 7.100959 9.359545 4.861958 3.483801 8.234305 40 H 5.517495 7.702153 2.492275 5.631929 6.781011 41 H 3.955255 4.919647 4.919041 10.748007 4.543447 42 H 6.461776 5.754019 8.246960 14.915835 6.338648 43 H 6.034987 5.190905 7.413749 14.630353 6.056690 44 H 3.283730 3.899644 3.764968 10.636571 4.107038 45 H 2.618472 4.195345 2.697880 8.934125 3.814503 46 H 5.623217 7.075040 2.922668 9.528172 6.711733 47 H 6.652358 7.841428 3.441202 10.482943 7.718572 48 H 5.880112 6.795491 4.131466 11.225072 6.761308 11 12 13 14 15 11 C 0.000000 12 C 2.505562 0.000000 13 C 3.439258 1.547884 0.000000 14 C 4.695955 2.529001 1.560334 0.000000 15 C 5.866719 3.896947 2.550004 1.529046 0.000000 16 C 5.365277 2.891785 2.503586 1.499604 2.477896 17 C 7.051497 4.642199 4.771087 3.903918 4.684097 18 C 6.703007 4.263418 4.237985 3.656316 4.325528 19 C 10.734685 8.838617 8.881637 8.880935 9.189460 20 C 7.545919 5.243748 5.249796 4.912438 5.436849 21 C 8.529398 6.308299 6.507327 6.130525 6.724747 22 C 9.484939 7.380532 7.566743 7.320796 7.828415 23 C 9.567563 7.550914 7.585371 7.507860 7.866941 24 C 8.705432 6.691748 6.543271 6.557970 6.805606 25 C 7.659062 5.491551 5.289220 5.199886 5.505586 26 C 3.289536 2.527691 1.516878 2.516213 3.004285 27 C 4.022897 3.635961 2.525868 3.555045 3.567879 28 C 4.603337 4.771120 3.793568 4.696198 4.572053 29 C 4.614659 5.106139 4.334284 5.072535 5.081154 30 C 3.981510 4.383931 3.832086 4.406790 4.702534 31 C 3.265697 3.081827 2.546926 3.134072 3.708073 32 H 3.123166 4.454104 5.119289 6.636239 7.564111 33 H 1.077249 2.824203 3.702012 4.708532 5.897547 34 H 4.705586 2.637138 1.919593 2.479345 3.008623 35 H 4.634174 2.753715 2.157588 1.089590 2.153866 36 H 7.915350 5.581930 5.820677 4.936984 5.690103 37 H 8.701948 6.485007 6.812524 6.306069 7.009771 38 H 10.309224 8.251880 8.532953 8.253062 8.804840 39 H 9.012002 7.138108 6.873112 7.025230 7.140485 40 H 7.119973 4.987700 4.556302 4.566319 4.732872 41 H 4.531674 3.894867 2.722374 3.780304 3.654037 42 H 5.438036 6.153145 5.413642 6.115822 6.037413 43 H 4.436678 5.042053 4.676294 5.095379 5.453808 44 H 2.639204 1.086275 2.183217 2.663721 4.134418 45 H 3.272455 1.087356 2.157298 2.846695 4.213254 46 H 6.183736 4.175089 2.772133 2.157900 1.088361 47 H 6.752391 4.686235 3.498552 2.163435 1.088346 48 H 5.818156 4.236200 2.805333 2.165399 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.424003 0.000000 18 C 2.222875 1.367374 0.000000 19 C 7.715791 6.598060 5.684226 0.000000 20 C 3.586451 2.530782 1.466037 4.218264 0.000000 21 C 4.713953 3.015272 2.496360 3.708398 1.398885 22 C 5.964521 4.392520 3.763898 2.446716 2.417154 23 C 6.305628 5.195361 4.257237 1.426996 2.791269 24 C 5.521180 4.938113 3.753390 2.446526 2.417657 25 C 4.140583 3.761020 2.479031 3.709106 1.398296 26 C 3.835032 6.191132 5.722378 10.258411 6.734658 27 C 4.827974 7.187241 6.529756 10.533817 7.362568 28 C 6.071460 8.466364 7.874403 11.876554 8.738750 29 C 6.522745 8.911035 8.507442 12.898595 9.517565 30 C 5.828987 8.134375 7.910269 12.682652 9.047086 31 C 4.499903 6.781173 6.559973 11.427023 7.714797 32 H 7.059225 8.498572 7.732805 10.110332 8.040478 33 H 5.473395 7.179974 7.017461 11.444389 8.012080 34 H 2.470065 4.213051 3.202781 7.088130 3.802270 35 H 2.117684 4.260074 4.326907 9.774191 5.691373 36 H 3.478431 1.076112 2.207392 6.598531 2.934205 37 H 4.824981 2.718941 2.721883 4.570616 2.155748 38 H 6.851290 5.050548 4.634641 2.667492 3.396635 39 H 6.157633 5.875745 4.619367 2.667683 3.397224 40 H 3.756338 4.032066 2.676833 4.580350 2.144355 41 H 4.847780 7.101948 6.268002 9.800389 6.919709 42 H 7.579952 9.970872 9.579453 13.920784 10.585978 43 H 6.474416 8.683939 8.601435 13.555724 9.809132 44 H 3.044038 4.660099 4.599485 9.538173 5.745103 45 H 2.631570 3.927101 3.455236 7.857591 4.316029 46 H 2.745226 4.783385 4.139651 8.469621 5.012483 47 H 2.699429 4.528663 4.395577 9.379057 5.559491 48 H 3.427939 5.714638 5.374463 10.147769 6.473713 21 22 23 24 25 21 C 0.000000 22 C 1.381100 0.000000 23 C 2.404303 1.398741 0.000000 24 C 2.782854 2.421719 1.397511 0.000000 25 C 2.409238 2.782614 2.404153 1.382315 0.000000 26 C 8.014018 9.052679 8.999659 7.886511 6.675995 27 C 8.704883 9.617365 9.368846 8.139807 7.047689 28 C 10.081926 10.998844 10.732286 9.484802 8.413570 29 C 10.818886 11.832643 11.693945 10.505996 9.357381 30 C 10.278377 11.386125 11.407914 10.317969 9.087124 31 C 8.922420 10.049632 10.126945 9.086722 7.827731 32 H 8.963236 9.528573 9.248518 8.355522 7.713650 33 H 8.976520 10.028218 10.218003 9.386631 8.258294 34 H 5.147319 6.026069 5.843916 4.704788 3.519627 35 H 6.802412 8.064198 8.377932 7.511760 6.139957 36 H 2.910320 4.235429 5.267136 5.288593 4.293799 37 H 1.080596 2.126084 3.378721 3.863322 3.393462 38 H 2.140105 1.080146 2.152074 3.399802 3.862742 39 H 3.863120 3.400104 2.151039 1.080276 2.141465 40 H 3.386443 3.862235 3.384021 2.136555 1.079656 41 H 8.284382 9.085112 8.704371 7.418919 6.424303 42 H 11.893449 12.898502 12.733974 11.526565 10.397675 43 H 10.989432 12.147438 12.254019 11.213992 9.953250 44 H 6.706605 7.877422 8.209005 7.450143 6.202137 45 H 5.308680 6.355515 6.571019 5.802690 4.637033 46 H 6.361871 7.336868 7.209451 6.057256 4.837751 47 H 6.749637 7.894165 8.041970 7.080513 5.780117 48 H 7.780132 8.867157 8.850299 7.733358 6.464114 26 27 28 29 30 26 C 0.000000 27 C 1.391081 0.000000 28 C 2.398498 1.382440 0.000000 29 C 2.817433 2.425198 1.382156 0.000000 30 C 2.437823 2.783530 2.376728 1.387976 0.000000 31 C 1.389989 2.373248 2.711043 2.385935 1.380408 32 H 5.138941 5.138412 5.713532 6.259814 6.255019 33 H 3.393273 4.307101 4.736692 4.447744 3.556943 34 H 3.181764 3.591526 4.973179 5.854949 5.614927 35 H 2.709605 3.938083 4.876541 4.949631 4.038775 36 H 7.233994 8.255843 9.528260 9.937842 9.112708 37 H 8.323468 9.151435 10.510914 11.133168 10.470310 38 H 10.032588 10.644146 12.026549 12.828276 12.333597 39 H 8.103661 8.174628 9.471208 10.586551 10.538625 40 H 5.848743 6.100122 7.447908 8.446882 8.272819 41 H 2.141675 1.078135 2.141755 3.396447 3.861570 42 H 3.896828 3.396504 2.140649 1.079632 2.158271 43 H 3.400983 3.862789 3.371014 2.159090 1.079824 44 H 2.898884 4.197733 5.176338 5.237024 4.263417 45 H 3.443799 4.433470 5.668973 6.124759 5.451714 46 H 3.360180 3.611814 4.716771 5.485456 5.324597 47 H 3.995925 4.610905 5.522473 5.912905 5.448171 48 H 2.664053 3.038566 3.795082 4.214869 3.950021 31 32 33 34 35 31 C 0.000000 32 H 5.717456 0.000000 33 H 2.930984 4.152808 0.000000 34 H 4.416243 5.389776 5.246677 0.000000 35 H 2.804185 7.004756 4.398556 3.488700 0.000000 36 H 7.762669 9.344980 8.013380 5.249306 5.200020 37 H 9.096158 9.407595 9.045707 5.693726 6.828469 38 H 10.982531 10.347079 10.830821 7.055432 8.936546 39 H 9.380192 8.364706 9.761853 4.966608 8.038476 40 H 7.070304 7.183165 7.733164 2.695514 5.585341 41 H 3.358280 5.065797 5.006590 3.154205 4.413854 42 H 3.376725 6.943361 5.221539 6.904286 5.946962 43 H 2.129384 6.933479 3.783879 6.532474 4.530345 44 H 2.971907 5.153321 2.541198 3.534111 2.451130 45 H 4.130945 4.682266 3.705163 2.396307 3.255842 46 H 4.353487 7.439219 6.391514 2.551979 3.054054 47 H 4.501011 8.580159 6.690952 3.836618 2.508555 48 H 3.199703 7.595592 5.774171 3.651792 2.478158 36 37 38 39 40 36 H 0.000000 37 H 2.264904 0.000000 38 H 4.686793 2.449509 0.000000 39 H 6.303414 4.943565 4.291512 0.000000 40 H 4.767869 4.285719 4.942374 2.466193 0.000000 41 H 8.175131 8.841822 10.135614 7.349769 5.424870 42 H 10.993141 12.211228 13.898920 11.568355 9.468170 43 H 9.609503 11.096762 13.061235 11.488392 9.185085 44 H 5.519630 6.715369 8.683551 7.989593 5.783842 45 H 4.823168 5.498016 7.204458 6.326765 4.281627 46 H 5.801317 6.802435 8.357524 6.281739 3.964720 47 H 5.432367 6.938916 8.818840 7.493603 5.126364 48 H 6.719595 8.072745 9.856329 7.986257 5.620873 41 42 43 44 45 41 H 0.000000 42 H 4.276789 0.000000 43 H 4.940910 2.517399 0.000000 44 H 4.657694 6.246502 4.715504 0.000000 45 H 4.478478 7.181642 6.118405 1.767026 0.000000 46 H 3.371413 6.437137 6.188200 4.651503 4.332020 47 H 4.719920 6.816343 6.074821 4.766571 4.906615 48 H 3.315290 5.103981 4.705523 4.427533 4.777014 46 47 48 46 H 0.000000 47 H 1.769667 0.000000 48 H 1.768909 1.766967 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389288 0.0703917 0.0657560 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6574497127 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6175969306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000717 -0.000535 0.000555 Rot= 1.000000 0.000018 0.000004 -0.000018 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2912. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1387 163. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2912. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2981 2432. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972779 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001510 0.000021050 0.000009934 2 9 -0.000001215 0.000004652 0.000001782 3 9 0.000015992 -0.000010154 -0.000017080 4 8 0.000032775 -0.000014974 -0.000003920 5 7 -0.000004351 0.000034436 -0.000004743 6 7 0.000015678 -0.000021076 0.000011767 7 7 0.000028543 0.000002997 -0.000000565 8 7 -0.000028901 0.000034570 0.000001095 9 7 -0.000038220 -0.000014579 -0.000010823 10 6 -0.000013497 -0.000002479 -0.000012140 11 6 -0.000003337 -0.000034158 0.000000261 12 6 -0.000005987 -0.000033068 -0.000008053 13 6 -0.000050790 0.000032677 -0.000022207 14 6 0.000025981 0.000013070 -0.000004162 15 6 -0.000008219 0.000009892 0.000010931 16 6 0.000031867 -0.000046703 0.000001838 17 6 -0.000011738 -0.000012145 -0.000009470 18 6 0.000010321 -0.000000641 0.000017681 19 6 0.000061077 0.000010734 0.000002917 20 6 0.000001671 0.000003830 -0.000008332 21 6 0.000004073 -0.000006671 -0.000004632 22 6 -0.000002019 -0.000001524 -0.000021115 23 6 -0.000029852 -0.000011883 0.000005798 24 6 -0.000009577 -0.000006162 0.000004155 25 6 -0.000015960 0.000006643 0.000009446 26 6 0.000017322 -0.000007170 0.000003108 27 6 0.000007393 -0.000008932 0.000005864 28 6 -0.000042994 0.000016535 0.000028217 29 6 0.000022212 -0.000006748 -0.000015277 30 6 0.000001910 -0.000001131 0.000006191 31 6 -0.000012488 0.000008931 0.000001639 32 1 0.000005302 -0.000001964 -0.000000128 33 1 0.000016050 0.000011394 0.000010360 34 1 -0.000004942 -0.000004717 0.000002239 35 1 -0.000004081 0.000014580 0.000004714 36 1 -0.000000164 0.000008330 0.000002957 37 1 -0.000000107 -0.000000002 0.000004074 38 1 -0.000000775 -0.000002157 0.000000937 39 1 -0.000003640 -0.000005821 -0.000003076 40 1 0.000002069 -0.000001398 -0.000005389 41 1 -0.000002335 0.000001688 -0.000004699 42 1 -0.000002253 0.000001228 0.000003925 43 1 0.000000575 0.000005184 0.000001903 44 1 0.000001189 0.000014362 -0.000000069 45 1 0.000011015 -0.000008323 -0.000001277 46 1 -0.000004216 0.000003844 0.000001932 47 1 -0.000008646 0.000002711 0.000002327 48 1 -0.000004221 0.000001240 -0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061077 RMS 0.000015242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040097 RMS 0.000008127 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= -2.77D-07 DEPred=-3.06D-07 R= 9.07D-01 Trust test= 9.07D-01 RLast= 5.64D-03 DXMaxT set to 2.12D-01 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00218 0.00351 0.00422 0.00519 0.00789 Eigenvalues --- 0.01085 0.01210 0.01364 0.01673 0.01730 Eigenvalues --- 0.01838 0.01875 0.01928 0.02118 0.02121 Eigenvalues --- 0.02183 0.02191 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02255 0.02261 0.02264 0.02281 Eigenvalues --- 0.02293 0.02299 0.02314 0.02317 0.02322 Eigenvalues --- 0.02382 0.02471 0.02555 0.02627 0.02945 Eigenvalues --- 0.03741 0.04553 0.04939 0.05085 0.05346 Eigenvalues --- 0.05475 0.05665 0.05706 0.05965 0.07063 Eigenvalues --- 0.07154 0.07845 0.08171 0.09643 0.12781 Eigenvalues --- 0.15688 0.15860 0.15922 0.15985 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16004 Eigenvalues --- 0.16011 0.16097 0.16156 0.16252 0.16978 Eigenvalues --- 0.18936 0.19665 0.20906 0.22012 0.22300 Eigenvalues --- 0.22469 0.22954 0.23265 0.23538 0.23795 Eigenvalues --- 0.23857 0.24391 0.24601 0.24990 0.25007 Eigenvalues --- 0.25015 0.25270 0.25519 0.26240 0.26344 Eigenvalues --- 0.29164 0.29482 0.30116 0.30810 0.31075 Eigenvalues --- 0.31729 0.33441 0.34544 0.34893 0.34984 Eigenvalues --- 0.35050 0.35060 0.35135 0.35424 0.35832 Eigenvalues --- 0.35941 0.35951 0.35995 0.36016 0.36040 Eigenvalues --- 0.36245 0.36336 0.36463 0.36504 0.37114 Eigenvalues --- 0.38951 0.40218 0.41237 0.42159 0.42920 Eigenvalues --- 0.43386 0.44142 0.45114 0.46105 0.46496 Eigenvalues --- 0.47269 0.47326 0.47557 0.47831 0.48396 Eigenvalues --- 0.48426 0.48979 0.49339 0.50050 0.52931 Eigenvalues --- 0.53205 0.53844 0.54509 0.56460 0.60204 Eigenvalues --- 0.64249 0.67006 1.28777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-2.96703939D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16602 0.05682 -0.01900 -0.14450 -0.04354 RFO-DIIS coefs: -0.16416 0.04731 0.04578 0.08058 -0.02531 Iteration 1 RMS(Cart)= 0.00149313 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27134 0.00001 0.00005 -0.00001 0.00004 3.27139 R2 3.23501 -0.00000 -0.00003 -0.00000 -0.00003 3.23498 R3 2.56207 0.00000 -0.00004 0.00002 -0.00002 2.56204 R4 2.53984 0.00003 0.00002 0.00004 0.00006 2.53990 R5 2.65499 0.00003 0.00000 0.00006 0.00007 2.65506 R6 1.83796 0.00000 -0.00004 0.00003 -0.00001 1.83795 R7 2.54859 0.00001 -0.00009 0.00011 0.00002 2.54861 R8 2.53715 -0.00001 0.00003 -0.00008 -0.00005 2.53710 R9 2.72578 0.00001 0.00004 0.00001 0.00005 2.72584 R10 2.49241 0.00000 -0.00004 0.00003 -0.00001 2.49240 R11 2.56238 -0.00001 0.00006 -0.00005 0.00001 2.56239 R12 2.49186 0.00001 -0.00008 0.00012 0.00004 2.49190 R13 2.45964 -0.00003 -0.00001 -0.00003 -0.00005 2.45960 R14 2.60087 0.00000 0.00003 0.00000 0.00003 2.60090 R15 2.19099 -0.00002 0.00002 -0.00002 -0.00001 2.19098 R16 2.03606 -0.00000 -0.00003 0.00003 0.00000 2.03606 R17 2.03571 -0.00001 0.00001 -0.00001 0.00000 2.03571 R18 2.92508 -0.00002 0.00008 -0.00012 -0.00004 2.92504 R19 2.05276 0.00001 -0.00000 0.00002 0.00002 2.05278 R20 2.05481 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94860 -0.00002 -0.00006 0.00002 -0.00004 2.94856 R22 2.86648 -0.00001 -0.00009 0.00001 -0.00008 2.86640 R23 2.88948 -0.00001 -0.00001 -0.00003 -0.00004 2.88944 R24 2.83384 0.00001 -0.00011 0.00010 -0.00000 2.83384 R25 2.05903 0.00001 -0.00000 0.00002 0.00002 2.05905 R26 2.05670 -0.00000 -0.00001 -0.00000 -0.00001 2.05669 R27 2.05668 0.00000 0.00002 0.00000 0.00003 2.05670 R28 2.05699 0.00000 -0.00002 0.00001 -0.00001 2.05699 R29 2.58396 0.00000 0.00001 -0.00001 0.00001 2.58397 R30 2.03356 0.00000 -0.00002 0.00001 -0.00001 2.03355 R31 2.77041 -0.00001 0.00004 -0.00005 -0.00001 2.77040 R32 2.69663 0.00001 -0.00001 0.00003 0.00003 2.69666 R33 2.64351 -0.00001 0.00000 -0.00001 -0.00001 2.64350 R34 2.64240 -0.00001 -0.00003 -0.00001 -0.00005 2.64235 R35 2.60990 -0.00001 0.00004 -0.00003 0.00001 2.60991 R36 2.04203 0.00000 -0.00001 0.00001 0.00000 2.04203 R37 2.64324 -0.00001 -0.00004 -0.00000 -0.00004 2.64320 R38 2.04118 0.00000 -0.00002 0.00001 -0.00001 2.04117 R39 2.64091 -0.00001 -0.00003 -0.00000 -0.00003 2.64088 R40 2.61220 -0.00000 0.00004 -0.00002 0.00002 2.61222 R41 2.04142 0.00000 -0.00002 0.00001 -0.00001 2.04141 R42 2.04025 0.00001 -0.00002 0.00002 0.00000 2.04026 R43 2.62876 -0.00000 0.00001 -0.00001 -0.00000 2.62876 R44 2.62670 0.00001 -0.00004 0.00004 0.00000 2.62670 R45 2.61243 -0.00001 -0.00005 0.00000 -0.00004 2.61239 R46 2.03738 -0.00000 0.00002 -0.00002 0.00000 2.03738 R47 2.61190 -0.00001 0.00003 -0.00003 -0.00001 2.61189 R48 2.62289 0.00001 -0.00002 0.00002 -0.00000 2.62289 R49 2.04021 -0.00000 0.00000 -0.00001 -0.00001 2.04020 R50 2.60859 0.00000 0.00002 -0.00000 0.00002 2.60861 R51 2.04057 0.00000 -0.00001 0.00001 0.00000 2.04057 A1 1.56210 0.00000 -0.00008 0.00007 -0.00001 1.56209 A2 1.85449 -0.00000 0.00011 -0.00013 -0.00002 1.85447 A3 1.91574 0.00000 0.00018 -0.00016 0.00002 1.91576 A4 2.12749 -0.00002 -0.00024 0.00014 -0.00010 2.12739 A5 2.23733 0.00002 0.00005 0.00001 0.00006 2.23739 A6 1.78483 -0.00001 -0.00032 0.00030 -0.00003 1.78480 A7 1.78534 -0.00001 -0.00027 0.00023 -0.00004 1.78530 A8 1.95797 0.00001 -0.00002 0.00006 0.00003 1.95801 A9 2.01149 0.00001 0.00036 -0.00033 0.00003 2.01152 A10 2.12122 -0.00000 -0.00017 0.00019 0.00002 2.12124 A11 2.15044 -0.00001 -0.00019 0.00014 -0.00005 2.15039 A12 1.92735 0.00000 0.00005 -0.00004 0.00001 1.92736 A13 2.13885 0.00001 -0.00002 -0.00001 -0.00003 2.13882 A14 2.21691 -0.00001 -0.00002 0.00004 0.00002 2.21693 A15 1.97140 0.00000 0.00008 -0.00010 -0.00001 1.97139 A16 1.87806 -0.00000 -0.00002 0.00001 -0.00001 1.87805 A17 1.88564 -0.00000 -0.00010 0.00001 -0.00008 1.88556 A18 1.93266 0.00001 0.00002 0.00005 0.00007 1.93272 A19 1.89604 -0.00001 0.00007 -0.00006 0.00000 1.89605 A20 1.89836 0.00000 -0.00007 0.00010 0.00003 1.89839 A21 1.91365 -0.00000 0.00010 -0.00012 -0.00002 1.91363 A22 1.92787 0.00000 -0.00019 0.00013 -0.00006 1.92781 A23 1.86747 -0.00001 -0.00002 -0.00003 -0.00005 1.86743 A24 1.90079 -0.00001 0.00004 -0.00001 0.00003 1.90082 A25 1.93948 0.00001 0.00008 -0.00004 0.00004 1.93952 A26 1.91464 0.00001 -0.00002 0.00007 0.00005 1.91470 A27 1.94178 0.00000 0.00003 0.00003 0.00006 1.94184 A28 1.91621 0.00001 -0.00030 0.00035 0.00005 1.91626 A29 1.87958 -0.00000 0.00006 -0.00009 -0.00003 1.87955 A30 1.91631 -0.00001 0.00012 -0.00013 -0.00002 1.91630 A31 1.91167 0.00000 0.00006 -0.00006 0.00000 1.91167 A32 1.89744 -0.00000 0.00003 -0.00010 -0.00007 1.89737 A33 1.91848 -0.00001 0.00011 -0.00006 0.00005 1.91853 A34 1.92615 -0.00000 -0.00001 -0.00000 -0.00001 1.92614 A35 1.92870 0.00000 -0.00010 0.00006 -0.00003 1.92867 A36 1.89858 0.00000 -0.00000 -0.00000 -0.00000 1.89858 A37 1.89717 0.00000 0.00003 -0.00001 0.00002 1.89719 A38 1.89413 -0.00000 -0.00004 0.00001 -0.00002 1.89411 A39 1.98590 -0.00001 0.00007 -0.00008 -0.00001 1.98588 A40 2.15130 -0.00002 -0.00022 0.00001 -0.00020 2.15109 A41 2.14596 0.00002 0.00015 0.00007 0.00022 2.14617 A42 1.92937 -0.00000 0.00010 -0.00007 0.00003 1.92941 A43 2.10534 0.00000 -0.00008 0.00004 -0.00004 2.10530 A44 2.24834 0.00000 -0.00002 0.00004 0.00001 2.24835 A45 1.98938 -0.00001 -0.00007 0.00002 -0.00005 1.98933 A46 2.08559 -0.00001 0.00008 -0.00005 0.00003 2.08563 A47 2.20818 0.00001 -0.00002 0.00003 0.00001 2.20820 A48 2.11560 0.00001 0.00003 0.00000 0.00003 2.11563 A49 2.09190 -0.00000 0.00005 -0.00002 0.00003 2.09193 A50 2.07568 -0.00000 -0.00008 0.00002 -0.00006 2.07562 A51 2.10829 0.00000 0.00004 -0.00002 0.00003 2.10832 A52 2.09862 0.00000 0.00000 0.00002 0.00003 2.09865 A53 2.07619 -0.00000 -0.00004 -0.00001 -0.00005 2.07614 A54 2.08990 0.00001 0.00001 0.00001 0.00003 2.08993 A55 2.09986 -0.00000 0.00001 -0.00001 -0.00001 2.09986 A56 2.09339 -0.00000 -0.00002 0.00000 -0.00002 2.09337 A57 2.09371 0.00001 0.00001 0.00002 0.00003 2.09374 A58 2.09494 -0.00000 0.00003 -0.00001 0.00002 2.09496 A59 2.09453 -0.00001 -0.00004 -0.00001 -0.00005 2.09448 A60 2.08972 0.00000 0.00001 0.00001 0.00002 2.08974 A61 2.09334 -0.00000 -0.00001 0.00000 -0.00001 2.09333 A62 2.10013 -0.00000 -0.00000 -0.00001 -0.00001 2.10011 A63 2.10824 0.00000 0.00005 -0.00001 0.00004 2.10827 A64 2.08208 0.00000 -0.00004 0.00004 -0.00000 2.08208 A65 2.09285 -0.00001 -0.00000 -0.00003 -0.00004 2.09281 A66 2.10369 -0.00001 0.00002 -0.00001 0.00001 2.10370 A67 2.13469 0.00000 -0.00003 -0.00000 -0.00003 2.13466 A68 2.04479 0.00000 0.00001 0.00001 0.00002 2.04480 A69 2.08944 -0.00001 -0.00000 -0.00003 -0.00003 2.08941 A70 2.09037 0.00001 0.00005 0.00001 0.00007 2.09043 A71 2.10338 -0.00000 -0.00005 0.00001 -0.00004 2.10334 A72 2.06841 -0.00000 -0.00002 -0.00001 -0.00003 2.06838 A73 2.07463 -0.00001 0.00002 -0.00004 -0.00002 2.07461 A74 2.14014 0.00001 0.00000 0.00005 0.00005 2.14019 A75 2.06266 -0.00001 -0.00000 -0.00003 -0.00003 2.06263 A76 2.09990 0.00000 0.00000 0.00003 0.00003 2.09993 A77 2.12062 0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07781 0.00000 -0.00001 0.00002 0.00001 2.07782 A79 2.12173 -0.00000 0.00001 -0.00001 0.00000 2.12173 A80 2.08363 -0.00000 -0.00000 -0.00001 -0.00001 2.08363 A81 2.07383 0.00001 -0.00001 0.00002 0.00001 2.07383 A82 2.05765 0.00000 0.00001 -0.00000 0.00001 2.05766 A83 2.15153 -0.00001 -0.00000 -0.00002 -0.00002 2.15151 A84 3.14183 -0.00003 0.00010 -0.00033 -0.00023 3.14159 A85 3.14086 0.00004 -0.00045 0.00080 0.00035 3.14121 D1 0.00079 -0.00001 -0.00031 -0.00006 -0.00037 0.00042 D2 3.13376 -0.00001 -0.00013 -0.00026 -0.00038 3.13337 D3 0.00510 0.00001 0.00024 0.00012 0.00036 0.00546 D4 -3.12060 0.00000 0.00011 -0.00010 0.00001 -3.12059 D5 1.24483 -0.00001 -0.00078 0.00028 -0.00050 1.24434 D6 -0.85001 0.00001 -0.00077 0.00029 -0.00048 -0.85050 D7 -2.93323 0.00000 -0.00064 0.00015 -0.00049 -2.93372 D8 0.00643 -0.00000 0.00010 -0.00006 0.00004 0.00647 D9 3.07629 -0.00000 -0.00005 -0.00015 -0.00020 3.07609 D10 -0.00815 0.00000 -0.00010 0.00004 -0.00006 -0.00820 D11 -3.13757 0.00001 -0.00012 0.00001 -0.00010 -3.13767 D12 -3.07224 0.00000 0.00008 0.00013 0.00021 -3.07203 D13 0.08152 0.00001 0.00006 0.00010 0.00016 0.08168 D14 -1.34776 0.00001 -0.00019 0.00010 -0.00009 -1.34786 D15 2.79688 -0.00000 -0.00026 0.00009 -0.00017 2.79672 D16 0.74997 -0.00000 -0.00012 -0.00003 -0.00015 0.74981 D17 1.70790 0.00001 -0.00037 -0.00001 -0.00038 1.70752 D18 -0.43064 -0.00000 -0.00044 -0.00001 -0.00045 -0.43109 D19 -2.47755 -0.00000 -0.00031 -0.00014 -0.00044 -2.47799 D20 -0.00288 0.00000 -0.00008 0.00007 -0.00001 -0.00289 D21 3.13058 -0.00000 0.00008 -0.00018 -0.00010 3.13049 D22 -0.00177 -0.00000 0.00002 -0.00004 -0.00002 -0.00179 D23 -3.13508 0.00000 -0.00014 0.00021 0.00006 -3.13502 D24 0.00585 0.00000 0.00005 -0.00000 0.00005 0.00590 D25 3.13459 -0.00001 0.00006 0.00003 0.00010 3.13469 D26 -0.00648 0.00001 0.00030 -0.00003 0.00027 -0.00621 D27 -3.13948 0.00000 0.00011 0.00017 0.00029 -3.13919 D28 0.01064 0.00000 -0.00011 0.00013 0.00002 0.01066 D29 -3.13851 -0.00000 -0.00005 0.00006 0.00002 -3.13849 D30 1.25038 -0.00001 0.00017 -0.00021 -0.00004 1.25034 D31 -2.92151 -0.00001 0.00002 -0.00013 -0.00010 -2.92162 D32 -0.81048 -0.00000 0.00008 -0.00007 0.00001 -0.81047 D33 -2.92507 -0.00000 0.00022 -0.00023 -0.00001 -2.92507 D34 -0.81377 -0.00001 0.00008 -0.00015 -0.00007 -0.81385 D35 1.29726 0.00000 0.00013 -0.00009 0.00004 1.29730 D36 -0.84139 0.00000 0.00019 -0.00012 0.00007 -0.84131 D37 1.26991 -0.00000 0.00005 -0.00004 0.00001 1.26992 D38 -2.90224 0.00001 0.00010 0.00002 0.00012 -2.90212 D39 -0.98059 0.00000 -0.00011 0.00013 0.00002 -0.98057 D40 1.14432 -0.00000 -0.00014 0.00022 0.00008 1.14440 D41 -3.07569 0.00000 -0.00024 0.00024 0.00000 -3.07568 D42 -3.08315 0.00001 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-0.00013 0.00041 3.09704 D61 -1.09245 0.00000 0.00061 -0.00018 0.00044 -1.09202 D62 1.00267 0.00000 0.00050 -0.00012 0.00038 1.00305 D63 2.29657 0.00001 0.00050 0.00043 0.00093 2.29750 D64 -0.85443 0.00001 0.00070 0.00020 0.00091 -0.85352 D65 -1.84655 0.00001 0.00042 0.00061 0.00102 -1.84552 D66 1.28564 0.00001 0.00062 0.00038 0.00100 1.28664 D67 0.24449 0.00000 0.00058 0.00040 0.00098 0.24547 D68 -2.90651 0.00001 0.00078 0.00017 0.00096 -2.90555 D69 -0.00986 -0.00001 -0.00012 -0.00017 -0.00029 -0.01015 D70 3.13991 -0.00001 -0.00020 -0.00009 -0.00029 3.13962 D71 3.11418 0.00000 0.00001 0.00007 0.00009 3.11427 D72 -0.01923 0.00000 -0.00006 0.00015 0.00009 -0.01914 D73 2.94721 0.00001 0.00104 0.00023 0.00127 2.94848 D74 -0.19321 0.00001 0.00102 0.00025 0.00126 -0.19194 D75 -0.20297 0.00001 0.00111 0.00016 0.00127 -0.20170 D76 2.93980 0.00001 0.00109 0.00017 0.00126 2.94106 D77 3.13771 0.00000 0.00001 0.00001 0.00002 3.13773 D78 -0.01769 0.00000 0.00004 -0.00000 0.00004 -0.01765 D79 -0.00504 0.00000 0.00003 0.00000 0.00003 -0.00502 D80 3.12274 0.00000 0.00006 -0.00001 0.00005 3.12278 D81 -3.14046 -0.00000 0.00004 -0.00004 0.00000 -3.14045 D82 -0.00584 0.00000 -0.00002 0.00004 0.00002 -0.00581 D83 0.00229 -0.00000 0.00002 -0.00003 -0.00001 0.00228 D84 3.13691 0.00000 -0.00004 0.00005 0.00001 3.13692 D85 0.00452 0.00000 -0.00006 0.00003 -0.00003 0.00449 D86 3.13883 -0.00000 0.00001 -0.00002 -0.00001 3.13881 D87 -3.12343 0.00000 -0.00010 0.00005 -0.00005 -3.12348 D88 0.01087 -0.00000 -0.00003 -0.00000 -0.00003 0.01084 D89 3.13787 -0.00000 0.00004 -0.00005 -0.00000 3.13787 D90 -0.00122 -0.00000 0.00005 -0.00004 0.00001 -0.00121 D91 0.00354 -0.00000 -0.00002 0.00000 -0.00002 0.00352 D92 -3.13555 -0.00000 -0.00002 0.00001 -0.00001 -3.13556 D93 -3.14059 0.00000 0.00001 0.00002 0.00003 -3.14056 D94 0.00359 0.00000 0.00001 -0.00001 -0.00001 0.00359 D95 -0.00150 0.00000 0.00000 0.00001 0.00002 -0.00148 D96 -3.14051 -0.00000 0.00000 -0.00002 -0.00001 -3.14052 D97 0.00094 -0.00000 -0.00004 0.00002 -0.00002 0.00092 D98 -3.13364 -0.00000 0.00003 -0.00006 -0.00004 -3.13368 D99 3.13994 0.00000 -0.00004 0.00005 0.00001 3.13995 D100 0.00536 -0.00000 0.00003 -0.00003 -0.00001 0.00535 D101 3.13378 -0.00000 0.00003 -0.00003 0.00000 3.13378 D102 -0.00910 -0.00000 0.00008 -0.00007 0.00001 -0.00908 D103 -0.00145 0.00000 -0.00000 -0.00002 -0.00002 -0.00148 D104 3.13885 -0.00000 0.00005 -0.00006 -0.00001 3.13884 D105 0.02855 -0.00000 0.00004 -0.00006 -0.00002 0.02853 D106 -3.13396 0.00000 0.00005 -0.00000 0.00005 -3.13391 D107 -3.11952 -0.00000 0.00007 -0.00006 0.00001 -3.11952 D108 0.00115 -0.00000 0.00008 -0.00001 0.00008 0.00123 D109 3.14132 -0.00000 -0.00001 -0.00001 -0.00003 3.14129 D110 -0.00131 0.00000 -0.00011 0.00007 -0.00004 -0.00135 D111 0.00102 0.00000 -0.00007 0.00003 -0.00004 0.00098 D112 3.14158 0.00000 -0.00016 0.00011 -0.00006 3.14153 D113 -3.13828 -0.00000 0.00004 -0.00000 0.00004 -3.13824 D114 -0.00100 0.00000 -0.00001 0.00004 0.00002 -0.00098 D115 0.00435 -0.00000 0.00014 -0.00008 0.00005 0.00440 D116 -3.14156 0.00000 0.00008 -0.00004 0.00004 -3.14152 D117 -0.00453 0.00000 -0.00005 0.00005 -0.00000 -0.00453 D118 3.13426 0.00000 -0.00007 0.00005 -0.00002 3.13425 D119 3.14143 0.00000 0.00000 0.00001 0.00001 3.14144 D120 -0.00296 0.00000 -0.00002 0.00001 -0.00000 -0.00296 D121 3.12275 0.00000 -0.00004 0.00005 0.00001 3.12276 D122 0.00190 -0.00000 -0.00006 -0.00001 -0.00007 0.00183 D123 -0.01610 0.00000 -0.00002 0.00005 0.00002 -0.01608 D124 -3.13696 -0.00000 -0.00004 -0.00001 -0.00005 -3.13701 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000008 0.000001 NO Maximum Displacement 0.008971 0.000006 NO RMS Displacement 0.001493 0.000004 NO Predicted change in Energy=-1.208453D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901251 8.106020 6.707864 2 9 0 -1.698581 11.029683 3.032488 3 9 0 2.322812 9.170353 -0.073211 4 8 0 1.177812 8.316289 4.493177 5 7 0 1.078167 11.287902 4.980690 6 7 0 2.363968 11.072759 5.326127 7 7 0 2.156046 13.026776 4.211410 8 7 0 -0.480364 7.325637 6.511594 9 7 0 3.576058 4.011399 12.027335 10 6 0 2.966197 12.142761 4.844492 11 6 0 0.975146 12.449167 4.314841 12 6 0 0.046084 10.314345 5.240803 13 6 0 0.063677 9.133901 4.239744 14 6 0 -1.257630 8.318818 4.395819 15 6 0 -1.260894 7.088866 3.487458 16 6 0 -1.427462 7.895574 5.824395 17 6 0 -2.169350 7.377423 8.073145 18 6 0 -0.876666 7.028532 7.795722 19 6 0 2.819843 4.522163 11.312135 20 6 0 0.069303 6.385173 8.712500 21 6 0 -0.207488 6.273602 10.079176 22 6 0 0.687910 5.661751 10.934372 23 6 0 1.889291 5.151198 10.431937 24 6 0 2.179201 5.259894 9.069172 25 6 0 1.273890 5.871508 8.222313 26 6 0 0.193135 9.629671 2.812073 27 6 0 1.222271 9.172071 1.995629 28 6 0 1.318821 9.628160 0.694191 29 6 0 0.424762 10.532908 0.153421 30 6 0 -0.604149 10.999427 0.959757 31 6 0 -0.697922 10.541746 2.258714 32 1 0 4.026715 12.293027 4.961076 33 1 0 0.035228 12.823831 3.945179 34 1 0 0.992213 7.854632 5.328865 35 1 0 -2.084871 8.974097 4.124689 36 1 0 -2.725849 7.235777 8.983229 37 1 0 -1.124032 6.678558 10.483709 38 1 0 0.467377 5.582164 11.988763 39 1 0 3.106930 4.864324 8.682103 40 1 0 1.491672 5.950497 7.167804 41 1 0 1.938902 8.465677 2.382701 42 1 0 0.535378 10.864164 -0.868161 43 1 0 -1.329030 11.712085 0.595492 44 1 0 -0.908759 10.831343 5.209102 45 1 0 0.198388 9.921987 6.243398 46 1 0 -0.410512 6.451716 3.722840 47 1 0 -2.176397 6.517207 3.627417 48 1 0 -1.195346 7.386455 2.442469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.847949 0.000000 3 F 8.625927 5.410552 0.000000 4 O 4.646269 4.215419 4.784595 0.000000 5 N 5.379895 3.401838 5.619170 3.012985 0.000000 6 N 6.199457 4.665506 5.724831 3.114306 1.348665 7 N 7.484810 4.498487 5.766956 4.819235 2.185703 8 N 2.551120 5.225724 7.390563 2.793734 4.524625 9 N 9.328356 12.569224 13.213956 9.002621 10.432744 10 C 7.361683 5.126641 5.782123 4.238352 2.077015 11 C 6.294119 3.287580 5.641083 4.141685 1.342574 12 C 3.964310 2.903828 5.893297 2.414950 1.442452 13 C 3.992362 2.856048 4.868942 1.404996 2.493574 14 C 2.844701 3.066252 5.789378 2.437388 3.822758 15 C 3.754516 3.991066 5.463872 2.909524 5.033175 16 C 1.731144 4.206055 7.104321 2.955774 4.300919 17 C 1.711878 6.242504 9.474030 4.990104 5.949915 18 C 2.538377 6.274803 8.760374 4.097072 5.466992 19 C 8.171552 11.459342 12.307673 7.974324 9.428459 20 C 3.975434 7.547147 9.488111 4.770817 6.243474 21 C 4.688269 8.631309 10.856544 6.106965 7.265719 22 C 6.059694 9.846309 11.668336 6.983951 8.200743 23 C 6.748999 10.108475 11.256095 6.767043 8.248221 24 C 6.283884 9.207020 9.944621 5.593216 7.366467 25 C 4.971760 7.897888 8.988789 4.460117 6.315358 26 C 5.203261 2.363727 3.615434 2.349611 2.869827 27 C 6.351776 3.613472 2.343350 2.640471 3.661707 28 C 7.502678 4.066523 1.344057 4.021590 4.602905 29 C 7.740341 3.611702 2.347448 4.930920 4.929451 30 C 6.832951 2.344122 3.602726 4.781179 4.368216 31 C 5.530132 1.355776 4.055049 3.669314 3.334726 32 H 8.281245 6.172075 6.164285 4.914226 3.115221 33 H 6.205891 2.656702 5.893080 4.682279 2.125814 34 H 4.138103 4.753385 5.716996 0.972599 3.451950 35 H 2.844790 2.359567 6.090037 3.348671 4.011389 36 H 2.442412 7.131643 10.547543 6.047036 6.849129 37 H 4.410574 8.647722 11.381490 6.623226 7.508591 38 H 6.753177 10.704284 12.720414 8.010241 9.057681 39 H 7.106649 9.644830 9.788373 5.760613 7.686266 40 H 4.914835 7.285375 7.968096 3.584565 5.782935 41 H 6.501036 4.497514 2.583691 2.248484 3.931331 42 H 8.764356 4.498114 2.587636 5.970622 5.889248 43 H 7.268884 2.557575 4.499279 5.745227 5.020408 44 H 3.693738 2.323964 6.411300 3.345419 2.051461 45 H 3.622324 3.890428 6.706539 2.569204 2.057708 46 H 4.225029 4.805568 5.410365 2.567650 5.214120 47 H 3.541030 4.576537 6.401306 3.903454 5.931532 48 H 4.649890 3.724846 4.678501 3.271371 5.180030 6 7 8 9 10 6 N 0.000000 7 N 2.259206 0.000000 8 N 4.851441 6.689132 0.000000 9 N 9.810104 12.015912 7.606716 0.000000 10 C 1.318922 1.355957 6.153267 10.866655 0.000000 11 C 2.201369 1.318657 5.761492 11.723618 2.082954 12 C 2.440299 3.587321 3.290050 9.911854 3.468029 13 C 3.198553 4.419648 2.954167 9.961095 4.224166 14 C 4.643882 5.818252 2.463139 10.007918 5.715291 15 C 5.691374 6.889003 3.132202 10.285738 6.726938 16 C 4.971692 6.463164 1.301562 8.865578 6.188946 17 C 6.461625 8.095508 2.300825 7.744381 7.714045 18 C 5.740764 7.617320 1.376339 6.843712 7.045047 19 C 8.885404 11.099070 6.464985 1.159419 9.996266 20 C 6.221453 8.290067 2.455727 5.377756 7.516868 21 C 7.227432 9.253234 3.729462 4.819554 8.480638 22 C 7.971234 10.079545 4.867684 3.501375 9.180453 23 C 7.833230 10.039464 5.070754 2.586429 9.014501 24 C 6.916207 9.160942 4.228686 3.501525 8.114256 25 C 6.052204 8.250055 2.849291 4.820599 7.321352 26 C 3.621531 4.165511 4.410060 11.310623 4.258663 27 C 4.001039 4.543168 5.167420 11.524234 4.470156 28 C 4.963269 4.962093 6.510058 12.848473 5.124653 29 C 5.550572 5.067938 7.178594 13.908651 5.572850 30 C 5.280179 4.722507 6.658449 13.740376 5.398680 31 C 4.366483 4.258348 5.336448 12.503531 4.761855 32 H 2.094527 2.144713 6.884245 10.895892 1.077438 33 H 3.224330 2.147075 6.089537 12.470672 3.140572 34 H 3.498294 5.417960 1.961419 8.143475 4.745449 35 H 5.063596 5.866609 3.314992 10.914499 6.005983 36 H 7.348678 8.952029 3.340547 7.705662 8.579454 37 H 7.620748 9.507919 4.075624 5.620263 8.853714 38 H 8.839367 10.897755 5.825572 3.483200 10.016294 39 H 7.096424 9.355047 4.861878 3.483983 8.229381 40 H 5.512734 7.697752 2.492098 5.632034 6.776144 41 H 3.954910 4.918837 4.919379 10.748945 4.542763 42 H 6.461924 5.753738 8.247041 14.916431 6.338619 43 H 6.035386 5.191246 7.413597 14.630361 6.057100 44 H 3.283705 3.899788 3.764303 10.635483 4.107072 45 H 2.618281 4.195368 2.696974 8.932951 3.814385 46 H 5.623371 7.075121 2.923314 9.529560 6.711799 47 H 6.652337 7.841276 3.442174 10.484675 7.718445 48 H 5.879884 6.795160 4.131909 11.226172 6.760961 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439099 1.547862 0.000000 14 C 4.695916 2.528991 1.560311 0.000000 15 C 5.866623 3.896938 2.550018 1.529024 0.000000 16 C 5.365304 2.891777 2.503612 1.499603 2.477862 17 C 7.052325 4.642825 4.771435 3.903868 4.683705 18 C 6.702911 4.263290 4.238136 3.656406 4.325785 19 C 10.733239 8.837657 8.881626 8.881205 9.190536 20 C 7.545328 5.243245 5.249865 4.912583 5.437433 21 C 8.530169 6.308864 6.507980 6.130763 6.724959 22 C 9.485236 7.380738 7.567267 7.321052 7.828858 23 C 9.566340 7.550058 7.585383 7.508105 7.867911 24 C 8.702819 6.689849 6.542686 6.558128 6.806976 25 C 7.656577 5.489600 5.288542 5.199997 5.506900 26 C 3.289287 2.527672 1.516836 2.516209 3.004337 27 C 4.022335 3.635844 2.525837 3.555118 3.568109 28 C 4.602749 4.770995 3.793498 4.696224 4.572229 29 C 4.614367 5.106136 4.334241 5.072532 5.081207 30 C 3.981521 4.384004 3.832036 4.406725 4.702454 31 C 3.265742 3.081900 2.546869 3.133992 3.707982 32 H 3.123152 4.454083 5.119186 6.636125 7.563971 33 H 1.077250 2.824231 3.701778 4.708471 5.897395 34 H 4.705134 2.636874 1.919607 2.479483 3.008932 35 H 4.634217 2.753714 2.157552 1.089601 2.153856 36 H 7.916479 5.582737 5.821081 4.936899 5.689568 37 H 8.704103 6.486616 6.813696 6.306402 7.009609 38 H 10.310317 8.252635 8.533762 8.253346 8.805070 39 H 9.008181 7.135409 6.872062 7.025322 7.142186 40 H 7.116101 4.984599 4.554861 4.566345 4.734707 41 H 4.531025 3.894750 2.722425 3.780479 3.654420 42 H 5.437752 6.153141 5.413595 6.115811 6.037457 43 H 4.436899 5.042175 4.676242 5.095277 5.453647 44 H 2.639347 1.086285 2.183254 2.663818 4.134513 45 H 3.272510 1.087354 2.157280 2.846698 4.213228 46 H 6.183844 4.175235 2.772392 2.157910 1.088354 47 H 6.752253 4.686223 3.498566 2.163418 1.088360 48 H 5.817891 4.236078 2.805156 2.165353 1.088511 16 17 18 19 20 16 C 0.000000 17 C 2.423996 0.000000 18 C 2.222896 1.367377 0.000000 19 C 7.715879 6.598152 5.684296 0.000000 20 C 3.586470 2.530791 1.466032 4.218338 0.000000 21 C 4.714053 3.015209 2.496374 3.708430 1.398880 22 C 5.964614 4.392502 3.763922 2.446733 2.417173 23 C 6.305703 5.195434 4.257292 1.427011 2.791328 24 C 5.521177 4.938207 3.753409 2.446539 2.417672 25 C 4.140550 3.761107 2.479027 3.709138 1.398272 26 C 3.835038 6.191352 5.722513 10.258522 6.734771 27 C 4.828042 7.187494 6.530036 10.534285 7.362914 28 C 6.071484 8.466530 7.874641 11.877079 8.739081 29 C 6.522746 8.911147 8.507592 12.898929 9.517768 30 C 5.828933 8.134437 7.910290 12.682681 9.047094 31 C 4.499838 6.781273 6.559960 11.426919 7.714732 32 H 7.059105 8.499375 7.732611 10.108354 8.039716 33 H 5.473448 7.180782 7.017387 11.443068 8.011544 34 H 2.470233 4.213583 3.203206 7.088378 3.802638 35 H 2.117640 4.259908 4.326830 9.774216 5.691309 36 H 3.478415 1.076107 2.207397 6.598652 2.934229 37 H 4.825184 2.718808 2.721938 4.570610 2.155760 38 H 6.851402 5.050479 4.634655 2.667493 3.396643 39 H 6.157571 5.875851 4.619362 2.667688 3.397218 40 H 3.756250 4.032226 2.676839 4.580356 2.144333 41 H 4.847956 7.102336 6.268460 9.801129 6.920278 42 H 7.579946 9.970952 9.579603 13.921184 10.586201 43 H 6.474325 8.683936 8.601373 13.555610 9.809034 44 H 3.044073 4.660622 4.599239 9.537045 5.744461 45 H 2.631597 3.927973 3.455073 7.856349 4.315343 46 H 2.745077 4.782845 4.139853 8.470878 5.013119 47 H 2.699539 4.528192 4.396080 9.380698 5.560456 48 H 3.427901 5.714305 5.374661 10.148738 6.474194 21 22 23 24 25 21 C 0.000000 22 C 1.381107 0.000000 23 C 2.404311 1.398721 0.000000 24 C 2.782803 2.421654 1.397495 0.000000 25 C 2.409170 2.782559 2.404164 1.382328 0.000000 26 C 8.014642 9.053227 8.999777 7.886108 6.675516 27 C 8.705692 9.618160 9.369292 8.139770 7.047551 28 C 10.082690 10.999625 10.732769 9.484846 8.413505 29 C 10.819522 11.833272 11.694253 10.505873 9.357173 30 C 10.278841 11.386533 11.407946 10.317553 9.086655 31 C 8.922848 10.049971 10.126858 9.086151 7.827112 32 H 8.964201 9.528993 9.246871 8.351929 7.710358 33 H 8.977212 10.028469 10.216891 9.384299 8.256085 34 H 5.148242 6.026859 5.844198 4.704413 3.519114 35 H 6.802438 8.064225 8.377941 7.511692 6.139857 36 H 2.910159 4.235359 5.267233 5.288763 4.293965 37 H 1.080597 2.126058 3.378701 3.863271 3.393415 38 H 2.140105 1.080143 2.152039 3.399736 3.862684 39 H 3.863062 3.400039 2.151015 1.080269 2.141464 40 H 3.386389 3.862181 3.384014 2.136546 1.079657 41 H 8.285403 9.086146 8.705081 7.419143 6.424408 42 H 11.894087 12.899153 12.734335 11.526517 10.397535 43 H 10.989778 12.147717 12.253917 11.213461 9.952685 44 H 6.706892 7.877356 8.207992 7.448267 6.200270 45 H 5.309298 6.355665 6.569889 5.800321 4.634564 46 H 6.362072 7.337354 7.210578 6.058904 4.839330 47 H 6.749900 7.894786 8.043463 7.082709 5.782255 48 H 7.780334 8.867562 8.851156 7.734534 6.465197 26 27 28 29 30 26 C 0.000000 27 C 1.391079 0.000000 28 C 2.398457 1.382418 0.000000 29 C 2.817432 2.425207 1.382152 0.000000 30 C 2.437821 2.783536 2.376702 1.387975 0.000000 31 C 1.389989 2.373260 2.711019 2.385949 1.380418 32 H 5.138873 5.138011 5.713188 6.259843 6.255307 33 H 3.392863 4.306410 4.735911 4.447189 3.556684 34 H 3.181750 3.591523 4.973156 5.854946 5.614910 35 H 2.709621 3.938182 4.876600 4.949658 4.038724 36 H 7.234249 8.256116 9.528431 9.937954 9.112781 37 H 8.324541 9.152609 10.512009 11.134165 10.471191 38 H 10.033402 10.645188 12.027568 12.829147 12.334256 39 H 8.102838 8.174201 9.470914 10.586090 10.537848 40 H 5.847641 6.099386 7.447331 8.446204 8.271880 41 H 2.141715 1.078136 2.141713 3.396433 3.861576 42 H 3.896823 3.396512 2.140662 1.079628 2.158264 43 H 3.400980 3.862796 3.370994 2.159090 1.079825 44 H 2.898954 4.197724 5.176310 5.237104 4.263564 45 H 3.443757 4.433312 5.668809 6.124728 5.451771 46 H 3.360548 3.612418 4.717319 5.485851 5.324828 47 H 3.995861 4.611072 5.522535 5.912744 5.447814 48 H 2.663927 3.038578 3.795095 4.214814 3.949875 31 32 33 34 35 31 C 0.000000 32 H 5.717687 0.000000 33 H 2.930800 4.152803 0.000000 34 H 4.416216 5.389140 5.246270 0.000000 35 H 2.804107 7.004736 4.398579 3.488794 0.000000 36 H 7.762798 9.346156 8.014477 5.249890 5.199810 37 H 9.097051 9.410204 9.047687 5.695090 6.828605 38 H 10.983134 10.348573 10.831793 7.056472 8.936601 39 H 9.379230 8.359287 9.758461 4.965700 8.038349 40 H 7.069162 7.178006 7.729764 2.693860 5.585191 41 H 3.358315 5.065135 5.005878 3.154279 4.414041 42 H 3.376733 6.943421 5.220985 6.904282 5.946983 43 H 2.129389 6.933962 3.783859 6.532453 4.530244 44 H 2.972055 5.153343 2.541382 3.533956 2.451236 45 H 4.131002 4.682122 3.705284 2.395931 3.255871 46 H 4.353689 7.439296 6.391554 2.552474 3.054073 47 H 4.500684 8.580055 6.690722 3.837150 2.508379 48 H 3.199540 7.595245 5.773864 3.651832 2.478250 36 37 38 39 40 36 H 0.000000 37 H 2.264454 0.000000 38 H 4.686616 2.449459 0.000000 39 H 6.303633 4.943508 4.291449 0.000000 40 H 4.768145 4.285698 4.942317 2.466158 0.000000 41 H 8.175544 8.843171 10.136885 7.349591 5.424329 42 H 10.993211 12.212202 13.899807 11.567995 9.467595 43 H 9.609504 11.097534 13.061762 11.487509 9.184092 44 H 5.520321 6.716654 8.683975 7.987040 5.781110 45 H 4.824269 5.499897 7.205251 6.323516 4.277831 46 H 5.800624 6.802199 8.357768 6.283829 3.967027 47 H 5.431663 6.938461 8.819067 7.496360 5.129350 48 H 6.719128 8.072653 9.856563 7.987725 5.622351 41 42 43 44 45 41 H 0.000000 42 H 4.276766 0.000000 43 H 4.940917 2.517393 0.000000 44 H 4.657692 6.246578 4.715691 0.000000 45 H 4.478304 7.181610 6.118521 1.767051 0.000000 46 H 3.372203 6.437522 6.188332 4.651705 4.332061 47 H 4.720332 6.816156 6.074320 4.766593 4.906678 48 H 3.315388 5.103933 4.705345 4.427600 4.776869 46 47 48 46 H 0.000000 47 H 1.769674 0.000000 48 H 1.768912 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389408 0.0703989 0.0657503 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6687308038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6288777295 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000143 -0.000474 0.000619 Rot= 1.000000 0.000019 -0.000005 0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39378387. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2748 2632. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972791 A.U. after 7 cycles NFock= 7 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 -0.000005828 -0.000009475 -0.000000129 2 9 0.000002370 0.000010824 0.000007863 3 9 0.000000196 -0.000003649 -0.000006545 4 8 0.000027300 -0.000010107 -0.000003770 5 7 -0.000005767 -0.000008795 0.000000174 6 7 0.000011283 -0.000009938 0.000008094 7 7 0.000010605 -0.000016182 0.000003668 8 7 -0.000015771 0.000010712 -0.000001830 9 7 -0.000021861 -0.000007804 -0.000011383 10 6 -0.000002532 0.000013128 -0.000009842 11 6 0.000002769 -0.000013885 -0.000009887 12 6 0.000002019 -0.000001557 -0.000002969 13 6 -0.000031800 -0.000001756 -0.000003994 14 6 0.000031661 0.000032366 0.000006390 15 6 -0.000020705 0.000001592 0.000003929 16 6 0.000008763 -0.000012204 0.000017789 17 6 -0.000001592 0.000009548 0.000005353 18 6 -0.000002772 -0.000003261 0.000001485 19 6 0.000024679 0.000000046 0.000002880 20 6 -0.000004213 0.000002503 -0.000006247 21 6 0.000002106 -0.000005724 0.000012193 22 6 -0.000018349 0.000007464 -0.000012912 23 6 -0.000006303 -0.000010555 0.000000908 24 6 -0.000011639 0.000000838 -0.000010499 25 6 0.000007768 -0.000007259 -0.000000553 26 6 0.000011294 0.000001069 -0.000003313 27 6 0.000006281 -0.000010417 0.000011806 28 6 -0.000017324 0.000009125 -0.000005812 29 6 0.000017260 -0.000003614 -0.000006202 30 6 -0.000001928 0.000001611 0.000012929 31 6 -0.000008788 0.000002080 -0.000016385 32 1 0.000006701 -0.000006156 -0.000000926 33 1 0.000016729 0.000016837 0.000012331 34 1 -0.000009062 0.000000106 0.000000362 35 1 -0.000001299 0.000005744 0.000003563 36 1 0.000000357 0.000010588 0.000006544 37 1 0.000000400 -0.000001326 0.000003477 38 1 -0.000003601 -0.000001235 0.000003270 39 1 0.000000216 -0.000006960 -0.000006608 40 1 0.000002935 -0.000004838 -0.000001431 41 1 -0.000006063 0.000003715 -0.000000426 42 1 -0.000000231 0.000000836 0.000001660 43 1 0.000000838 0.000004799 0.000001731 44 1 0.000000569 0.000008180 -0.000003996 45 1 0.000005016 -0.000006622 -0.000002229 46 1 0.000000868 0.000004364 0.000002598 47 1 -0.000000133 0.000006217 0.000002274 48 1 -0.000003422 -0.000000974 -0.000005386 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032366 RMS 0.000009555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020336 RMS 0.000005577 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= -1.19D-07 DEPred=-1.21D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 4.04D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00229 0.00320 0.00421 0.00466 0.00788 Eigenvalues --- 0.01095 0.01228 0.01361 0.01673 0.01743 Eigenvalues --- 0.01845 0.01882 0.01928 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02234 Eigenvalues --- 0.02247 0.02256 0.02261 0.02267 0.02281 Eigenvalues --- 0.02297 0.02301 0.02314 0.02317 0.02333 Eigenvalues --- 0.02395 0.02505 0.02558 0.02745 0.03659 Eigenvalues --- 0.03735 0.04555 0.04974 0.05139 0.05397 Eigenvalues --- 0.05530 0.05667 0.05697 0.06031 0.06963 Eigenvalues --- 0.07225 0.07786 0.08098 0.09675 0.12723 Eigenvalues --- 0.15642 0.15854 0.15947 0.15970 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16011 0.16096 0.16167 0.16457 0.16888 Eigenvalues --- 0.18968 0.19918 0.21075 0.22015 0.22348 Eigenvalues --- 0.22557 0.22959 0.23236 0.23558 0.23844 Eigenvalues --- 0.23953 0.24348 0.24599 0.24990 0.25015 Eigenvalues --- 0.25122 0.25232 0.25603 0.25825 0.26230 Eigenvalues --- 0.29412 0.29598 0.30052 0.30937 0.31162 Eigenvalues --- 0.31851 0.33524 0.34551 0.34891 0.34984 Eigenvalues --- 0.35053 0.35108 0.35191 0.35463 0.35833 Eigenvalues --- 0.35950 0.35990 0.36001 0.36016 0.36037 Eigenvalues --- 0.36263 0.36343 0.36451 0.36491 0.37291 Eigenvalues --- 0.38954 0.40544 0.41206 0.42159 0.42923 Eigenvalues --- 0.43312 0.43983 0.45141 0.46102 0.46707 Eigenvalues --- 0.47287 0.47483 0.47697 0.47869 0.48422 Eigenvalues --- 0.48462 0.48971 0.50035 0.50712 0.53104 Eigenvalues --- 0.53543 0.53931 0.54502 0.56434 0.60235 Eigenvalues --- 0.64262 0.66726 1.28670 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.33384631D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.66105 -0.26165 -0.49742 -0.00911 0.14366 RFO-DIIS coefs: -0.00474 -0.07857 0.03892 0.00787 0.00000 Iteration 1 RMS(Cart)= 0.00171217 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27139 0.00001 0.00001 0.00002 0.00003 3.27142 R2 3.23498 0.00000 -0.00002 -0.00000 -0.00002 3.23496 R3 2.56204 0.00001 -0.00002 0.00000 -0.00001 2.56203 R4 2.53990 0.00001 0.00006 -0.00001 0.00005 2.53995 R5 2.65506 0.00002 0.00004 0.00005 0.00009 2.65515 R6 1.83795 0.00000 -0.00001 0.00000 -0.00001 1.83794 R7 2.54861 0.00001 -0.00000 0.00003 0.00002 2.54863 R8 2.53710 0.00000 -0.00004 0.00002 -0.00003 2.53707 R9 2.72584 -0.00001 0.00006 -0.00003 0.00002 2.72586 R10 2.49240 0.00001 -0.00001 0.00001 0.00000 2.49241 R11 2.56239 -0.00002 0.00000 -0.00002 -0.00002 2.56237 R12 2.49190 -0.00001 0.00003 -0.00001 0.00002 2.49192 R13 2.45960 -0.00002 -0.00004 -0.00001 -0.00005 2.45955 R14 2.60090 -0.00000 0.00003 -0.00001 0.00002 2.60092 R15 2.19098 -0.00002 -0.00001 -0.00000 -0.00001 2.19097 R16 2.03606 0.00000 -0.00001 0.00001 -0.00000 2.03606 R17 2.03571 -0.00001 -0.00000 -0.00001 -0.00001 2.03570 R18 2.92504 -0.00001 -0.00002 -0.00004 -0.00005 2.92498 R19 2.05278 0.00001 0.00002 0.00001 0.00002 2.05281 R20 2.05480 0.00000 -0.00000 -0.00000 -0.00000 2.05480 R21 2.94856 -0.00002 -0.00003 -0.00007 -0.00009 2.94847 R22 2.86640 0.00001 -0.00010 0.00007 -0.00003 2.86638 R23 2.88944 0.00000 -0.00005 0.00003 -0.00001 2.88942 R24 2.83384 0.00002 -0.00002 0.00005 0.00004 2.83388 R25 2.05905 0.00000 0.00001 0.00001 0.00002 2.05907 R26 2.05669 0.00000 -0.00001 0.00001 -0.00000 2.05669 R27 2.05670 -0.00000 0.00004 -0.00003 0.00001 2.05671 R28 2.05699 0.00000 -0.00001 0.00002 0.00001 2.05699 R29 2.58397 0.00000 0.00001 0.00000 0.00001 2.58398 R30 2.03355 0.00000 -0.00002 0.00001 -0.00000 2.03355 R31 2.77040 -0.00001 0.00000 -0.00001 -0.00001 2.77039 R32 2.69666 0.00000 0.00004 -0.00002 0.00002 2.69668 R33 2.64350 0.00001 -0.00002 0.00003 0.00001 2.64351 R34 2.64235 0.00001 -0.00006 0.00006 -0.00000 2.64235 R35 2.60991 -0.00002 0.00002 -0.00004 -0.00002 2.60989 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64320 0.00001 -0.00006 0.00005 -0.00000 2.64320 R38 2.04117 0.00000 -0.00001 0.00001 0.00001 2.04118 R39 2.64088 0.00000 -0.00004 0.00003 -0.00001 2.64087 R40 2.61222 -0.00001 0.00004 -0.00004 -0.00000 2.61222 R41 2.04141 0.00001 -0.00002 0.00002 0.00001 2.04142 R42 2.04026 0.00000 -0.00000 -0.00000 -0.00000 2.04025 R43 2.62876 -0.00000 -0.00002 0.00002 -0.00000 2.62876 R44 2.62670 0.00001 0.00003 -0.00003 0.00000 2.62670 R45 2.61239 0.00001 -0.00006 0.00005 -0.00001 2.61239 R46 2.03738 -0.00001 0.00001 -0.00003 -0.00001 2.03737 R47 2.61189 -0.00001 -0.00002 0.00000 -0.00002 2.61187 R48 2.62289 0.00001 0.00000 0.00001 0.00002 2.62291 R49 2.04020 -0.00000 -0.00001 0.00000 -0.00001 2.04019 R50 2.60861 -0.00001 0.00002 -0.00002 0.00000 2.60861 R51 2.04057 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56209 0.00000 -0.00001 0.00001 -0.00000 1.56208 A2 1.85447 -0.00001 -0.00004 -0.00005 -0.00009 1.85439 A3 1.91576 -0.00000 0.00005 -0.00004 0.00002 1.91578 A4 2.12739 -0.00001 -0.00012 0.00006 -0.00006 2.12734 A5 2.23739 0.00001 0.00005 -0.00002 0.00004 2.23743 A6 1.78480 -0.00000 -0.00009 0.00005 -0.00004 1.78476 A7 1.78530 0.00001 -0.00008 0.00006 -0.00002 1.78528 A8 1.95801 0.00001 0.00005 -0.00002 0.00003 1.95804 A9 2.01152 0.00000 0.00010 -0.00006 0.00004 2.01156 A10 2.12124 -0.00000 -0.00002 0.00002 -0.00000 2.12124 A11 2.15039 -0.00000 -0.00008 0.00004 -0.00004 2.15036 A12 1.92736 0.00000 0.00002 -0.00001 0.00001 1.92737 A13 2.13882 0.00001 -0.00001 0.00006 0.00005 2.13887 A14 2.21693 -0.00001 -0.00001 -0.00005 -0.00006 2.21687 A15 1.97139 0.00000 0.00003 -0.00004 -0.00002 1.97137 A16 1.87805 0.00000 -0.00001 -0.00002 -0.00003 1.87802 A17 1.88556 -0.00000 -0.00011 0.00009 -0.00002 1.88553 A18 1.93272 0.00000 0.00010 -0.00006 0.00004 1.93277 A19 1.89605 -0.00001 -0.00003 0.00001 -0.00003 1.89602 A20 1.89839 0.00000 0.00003 0.00002 0.00006 1.89844 A21 1.91363 -0.00000 -0.00007 0.00006 -0.00000 1.91362 A22 1.92781 -0.00000 -0.00013 0.00009 -0.00004 1.92777 A23 1.86743 -0.00000 -0.00019 0.00022 0.00004 1.86746 A24 1.90082 -0.00001 0.00010 -0.00013 -0.00003 1.90080 A25 1.93952 0.00000 0.00013 -0.00013 -0.00000 1.93952 A26 1.91470 0.00001 0.00014 -0.00010 0.00004 1.91474 A27 1.94184 -0.00001 0.00006 -0.00005 0.00001 1.94185 A28 1.91626 0.00001 0.00001 0.00011 0.00012 1.91638 A29 1.87955 0.00000 0.00001 -0.00001 -0.00000 1.87955 A30 1.91630 -0.00001 -0.00005 -0.00003 -0.00008 1.91622 A31 1.91167 0.00000 0.00002 -0.00002 -0.00000 1.91167 A32 1.89737 -0.00000 -0.00006 0.00001 -0.00005 1.89732 A33 1.91853 -0.00001 0.00006 -0.00008 -0.00002 1.91851 A34 1.92614 0.00000 0.00000 -0.00001 -0.00000 1.92613 A35 1.92867 0.00001 -0.00006 0.00009 0.00004 1.92870 A36 1.89858 0.00000 -0.00000 0.00000 -0.00000 1.89858 A37 1.89719 -0.00000 0.00002 -0.00002 -0.00001 1.89718 A38 1.89411 -0.00000 -0.00002 0.00001 -0.00001 1.89410 A39 1.98588 -0.00000 -0.00002 0.00000 -0.00001 1.98587 A40 2.15109 0.00000 -0.00017 0.00005 -0.00012 2.15097 A41 2.14617 0.00000 0.00019 -0.00005 0.00013 2.14631 A42 1.92941 -0.00001 0.00005 -0.00003 0.00002 1.92943 A43 2.10530 0.00000 -0.00007 0.00001 -0.00005 2.10524 A44 2.24835 0.00000 0.00002 0.00002 0.00003 2.24839 A45 1.98933 0.00000 -0.00008 0.00004 -0.00004 1.98930 A46 2.08563 -0.00001 0.00005 -0.00004 0.00000 2.08563 A47 2.20820 0.00001 0.00003 0.00000 0.00003 2.20823 A48 2.11563 -0.00000 0.00005 -0.00004 0.00001 2.11564 A49 2.09193 0.00000 0.00004 0.00000 0.00004 2.09197 A50 2.07562 0.00000 -0.00009 0.00004 -0.00005 2.07557 A51 2.10832 -0.00000 0.00004 -0.00002 0.00002 2.10834 A52 2.09865 0.00000 0.00002 0.00003 0.00006 2.09871 A53 2.07614 -0.00000 -0.00006 -0.00001 -0.00008 2.07606 A54 2.08993 0.00000 0.00004 -0.00002 0.00002 2.08995 A55 2.09986 -0.00000 0.00000 -0.00002 -0.00002 2.09984 A56 2.09337 0.00000 -0.00004 0.00004 -0.00000 2.09337 A57 2.09374 0.00000 0.00004 -0.00002 0.00002 2.09376 A58 2.09496 -0.00000 0.00003 -0.00002 0.00001 2.09497 A59 2.09448 0.00000 -0.00007 0.00004 -0.00003 2.09445 A60 2.08974 -0.00000 0.00003 -0.00002 0.00001 2.08975 A61 2.09333 0.00000 -0.00002 0.00004 0.00001 2.09334 A62 2.10011 -0.00000 -0.00001 -0.00001 -0.00002 2.10009 A63 2.10827 -0.00000 0.00005 -0.00002 0.00003 2.10830 A64 2.08208 0.00001 -0.00001 0.00006 0.00005 2.08213 A65 2.09281 -0.00001 -0.00003 -0.00004 -0.00007 2.09274 A66 2.10370 -0.00000 -0.00011 0.00015 0.00004 2.10375 A67 2.13466 0.00000 0.00008 -0.00014 -0.00006 2.13460 A68 2.04480 0.00000 0.00002 -0.00001 0.00002 2.04482 A69 2.08941 -0.00000 -0.00002 -0.00001 -0.00003 2.08937 A70 2.09043 -0.00000 0.00006 -0.00002 0.00004 2.09047 A71 2.10334 0.00000 -0.00004 0.00003 -0.00001 2.10334 A72 2.06838 0.00000 -0.00003 0.00001 -0.00002 2.06837 A73 2.07461 -0.00000 -0.00002 -0.00001 -0.00003 2.07459 A74 2.14019 0.00000 0.00005 -0.00001 0.00004 2.14023 A75 2.06263 -0.00000 -0.00003 0.00000 -0.00003 2.06260 A76 2.09993 0.00000 0.00003 -0.00001 0.00003 2.09996 A77 2.12062 0.00000 -0.00001 0.00001 -0.00000 2.12062 A78 2.07782 0.00000 0.00002 -0.00001 0.00001 2.07783 A79 2.12173 -0.00000 -0.00001 0.00001 0.00000 2.12174 A80 2.08363 -0.00000 -0.00001 0.00000 -0.00001 2.08362 A81 2.07383 -0.00000 0.00007 -0.00010 -0.00003 2.07380 A82 2.05766 0.00000 -0.00003 0.00007 0.00004 2.05770 A83 2.15151 -0.00000 -0.00004 0.00003 -0.00001 2.15150 A84 3.14159 -0.00001 -0.00040 0.00030 -0.00010 3.14149 A85 3.14121 0.00002 0.00009 0.00004 0.00013 3.14134 D1 0.00042 0.00000 0.00010 0.00007 0.00016 0.00059 D2 3.13337 0.00000 -0.00010 -0.00006 -0.00016 3.13322 D3 0.00546 -0.00001 -0.00009 -0.00011 -0.00019 0.00527 D4 -3.12059 -0.00000 -0.00022 -0.00008 -0.00030 -3.12088 D5 1.24434 -0.00000 -0.00027 -0.00006 -0.00033 1.24401 D6 -0.85050 0.00001 -0.00027 0.00001 -0.00026 -0.85076 D7 -2.93372 -0.00000 -0.00026 -0.00005 -0.00031 -2.93403 D8 0.00647 -0.00000 0.00002 -0.00002 -0.00001 0.00646 D9 3.07609 0.00000 -0.00020 0.00011 -0.00009 3.07600 D10 -0.00820 0.00000 -0.00000 0.00001 0.00000 -0.00820 D11 -3.13767 0.00001 -0.00010 0.00031 0.00021 -3.13747 D12 -3.07203 0.00000 0.00024 -0.00014 0.00010 -3.07193 D13 0.08168 0.00001 0.00014 0.00016 0.00030 0.08199 D14 -1.34786 0.00001 0.00029 -0.00013 0.00016 -1.34770 D15 2.79672 0.00000 0.00015 -0.00002 0.00014 2.79686 D16 0.74981 -0.00000 0.00018 -0.00008 0.00010 0.74992 D17 1.70752 0.00001 0.00003 0.00003 0.00006 1.70758 D18 -0.43109 0.00000 -0.00011 0.00014 0.00004 -0.43105 D19 -2.47799 -0.00000 -0.00008 0.00008 -0.00000 -2.47799 D20 -0.00289 0.00000 -0.00003 0.00003 0.00001 -0.00288 D21 3.13049 -0.00000 -0.00008 0.00005 -0.00003 3.13046 D22 -0.00179 0.00000 0.00002 -0.00003 -0.00001 -0.00180 D23 -3.13502 0.00000 0.00008 -0.00005 0.00003 -3.13498 D24 0.00590 -0.00000 -0.00001 0.00001 0.00000 0.00590 D25 3.13469 -0.00001 0.00009 -0.00030 -0.00021 3.13448 D26 -0.00621 -0.00000 -0.00008 -0.00001 -0.00008 -0.00629 D27 -3.13919 -0.00000 0.00012 0.00011 0.00024 -3.13895 D28 0.01066 -0.00000 0.00001 -0.00008 -0.00007 0.01059 D29 -3.13849 0.00000 0.00018 -0.00007 0.00011 -3.13838 D30 1.25034 -0.00001 -0.00037 0.00004 -0.00033 1.25001 D31 -2.92162 -0.00001 -0.00051 0.00010 -0.00041 -2.92202 D32 -0.81047 -0.00000 -0.00018 -0.00019 -0.00037 -0.81084 D33 -2.92507 -0.00000 -0.00030 -0.00005 -0.00035 -2.92543 D34 -0.81385 -0.00001 -0.00044 0.00001 -0.00043 -0.81427 D35 1.29730 0.00000 -0.00011 -0.00028 -0.00039 1.29691 D36 -0.84131 -0.00000 -0.00023 -0.00005 -0.00028 -0.84159 D37 1.26992 -0.00001 -0.00036 0.00001 -0.00035 1.26957 D38 -2.90212 0.00000 -0.00004 -0.00028 -0.00032 -2.90244 D39 -0.98057 0.00000 0.00001 -0.00005 -0.00004 -0.98060 D40 1.14440 -0.00000 -0.00000 -0.00005 -0.00005 1.14435 D41 -3.07568 0.00000 -0.00006 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0.00004 3.08534 D60 3.09704 0.00000 0.00046 -0.00031 0.00015 3.09720 D61 -1.09202 -0.00000 0.00049 -0.00035 0.00014 -1.09188 D62 1.00305 0.00000 0.00043 -0.00029 0.00015 1.00320 D63 2.29750 0.00001 0.00090 0.00028 0.00117 2.29867 D64 -0.85352 0.00001 0.00068 0.00014 0.00082 -0.85270 D65 -1.84552 0.00001 0.00095 0.00026 0.00121 -1.84431 D66 1.28664 0.00000 0.00074 0.00013 0.00086 1.28751 D67 0.24547 0.00000 0.00091 0.00022 0.00113 0.24660 D68 -2.90555 0.00000 0.00069 0.00009 0.00078 -2.90477 D69 -0.01015 0.00000 0.00007 0.00013 0.00019 -0.00996 D70 3.13962 0.00000 -0.00012 0.00012 0.00000 3.13962 D71 3.11427 0.00000 0.00021 0.00010 0.00031 3.11458 D72 -0.01914 0.00000 0.00002 0.00009 0.00011 -0.01902 D73 2.94848 0.00000 0.00155 0.00013 0.00168 2.95016 D74 -0.19194 0.00000 0.00159 0.00010 0.00169 -0.19026 D75 -0.20170 0.00001 0.00174 0.00014 0.00188 -0.19982 D76 2.94106 0.00001 0.00178 0.00011 0.00189 2.94295 D77 3.13773 0.00000 0.00008 0.00002 0.00010 3.13783 D78 -0.01765 0.00000 0.00011 0.00006 0.00017 -0.01748 D79 -0.00502 0.00000 0.00005 0.00004 0.00009 -0.00493 D80 3.12278 0.00000 0.00007 0.00009 0.00016 3.12294 D81 -3.14045 -0.00000 -0.00006 -0.00003 -0.00009 -3.14054 D82 -0.00581 -0.00000 -0.00003 -0.00001 -0.00003 -0.00585 D83 0.00228 -0.00000 -0.00002 -0.00006 -0.00008 0.00220 D84 3.13692 0.00000 0.00001 -0.00004 -0.00003 3.13689 D85 0.00449 0.00000 -0.00004 -0.00000 -0.00004 0.00445 D86 3.13881 -0.00000 -0.00002 0.00002 -0.00000 3.13881 D87 -3.12348 0.00000 -0.00006 -0.00005 -0.00011 -3.12359 D88 0.01084 -0.00000 -0.00005 -0.00003 -0.00007 0.01077 D89 3.13787 -0.00000 -0.00001 0.00001 0.00000 3.13787 D90 -0.00121 -0.00000 0.00001 -0.00003 -0.00002 -0.00123 D91 0.00352 -0.00000 -0.00003 -0.00000 -0.00003 0.00349 D92 -3.13556 -0.00000 -0.00001 -0.00004 -0.00005 -3.13561 D93 -3.14056 0.00000 0.00004 -0.00003 0.00001 -3.14055 D94 0.00359 0.00000 -0.00000 -0.00002 -0.00002 0.00357 D95 -0.00148 0.00000 0.00002 0.00001 0.00003 -0.00145 D96 -3.14052 -0.00000 -0.00002 0.00002 0.00000 -3.14052 D97 0.00092 0.00000 -0.00001 0.00003 0.00002 0.00095 D98 -3.13368 -0.00000 -0.00004 0.00001 -0.00003 -3.13371 D99 3.13995 0.00000 0.00003 0.00002 0.00005 3.14000 D100 0.00535 -0.00000 -0.00000 -0.00000 -0.00001 0.00535 D101 3.13378 -0.00000 0.00002 -0.00003 -0.00000 3.13378 D102 -0.00908 -0.00000 0.00004 -0.00005 -0.00001 -0.00909 D103 -0.00148 -0.00000 -0.00007 0.00006 -0.00001 -0.00149 D104 3.13884 -0.00000 -0.00005 0.00004 -0.00002 3.13883 D105 0.02853 0.00000 -0.00002 0.00011 0.00009 0.02862 D106 -3.13391 -0.00000 0.00004 -0.00005 -0.00000 -3.13391 D107 -3.11952 0.00000 0.00007 0.00003 0.00010 -3.11942 D108 0.00123 -0.00000 0.00014 -0.00013 0.00001 0.00124 D109 3.14129 0.00000 -0.00001 0.00001 0.00000 3.14129 D110 -0.00135 0.00000 -0.00004 0.00006 0.00002 -0.00133 D111 0.00098 0.00000 -0.00002 0.00003 0.00001 0.00099 D112 3.14153 0.00000 -0.00006 0.00008 0.00002 3.14155 D113 -3.13824 -0.00000 0.00006 -0.00006 0.00000 -3.13824 D114 -0.00098 -0.00000 0.00000 0.00001 0.00001 -0.00097 D115 0.00440 -0.00000 0.00009 -0.00011 -0.00002 0.00439 D116 -3.14152 -0.00000 0.00004 -0.00005 -0.00001 -3.14152 D117 -0.00453 0.00000 -0.00003 0.00004 0.00001 -0.00452 D118 3.13425 -0.00000 -0.00006 0.00005 -0.00001 3.13424 D119 3.14144 -0.00000 0.00003 -0.00003 -0.00000 3.14144 D120 -0.00296 -0.00000 -0.00001 -0.00002 -0.00002 -0.00299 D121 3.12276 -0.00000 -0.00002 -0.00007 -0.00010 3.12266 D122 0.00183 0.00000 -0.00009 0.00009 -0.00000 0.00183 D123 -0.01608 -0.00000 0.00001 -0.00009 -0.00008 -0.01616 D124 -3.13701 0.00000 -0.00006 0.00007 0.00001 -3.13700 Item Value Threshold Converged? Maximum Force 0.000020 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.010624 0.000006 NO RMS Displacement 0.001712 0.000004 NO Predicted change in Energy=-6.476557D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901879 8.104741 6.707351 2 9 0 -1.698382 11.030152 3.033101 3 9 0 2.321664 9.170316 -0.074037 4 8 0 1.177519 8.315678 4.492597 5 7 0 1.079103 11.287020 4.980801 6 7 0 2.364790 11.071002 5.326159 7 7 0 2.158024 13.025376 4.211811 8 7 0 -0.480457 7.325930 6.511640 9 7 0 3.576621 4.013600 12.028141 10 6 0 2.967633 12.140733 4.844687 11 6 0 0.976769 12.448462 4.315185 12 6 0 0.046483 10.313958 5.240704 13 6 0 0.063543 9.133685 4.239478 14 6 0 -1.257906 8.318964 4.395765 15 6 0 -1.261742 7.089136 3.487251 16 6 0 -1.427652 7.895476 5.824300 17 6 0 -2.169892 7.376441 8.072728 18 6 0 -0.876943 7.028272 7.795593 19 6 0 2.820366 4.523985 11.312723 20 6 0 0.069183 6.385359 8.712517 21 6 0 -0.208828 6.271526 10.078765 22 6 0 0.686770 5.660223 10.934124 23 6 0 1.889596 5.152452 10.432336 24 6 0 2.180705 5.263358 9.070012 25 6 0 1.275185 5.874410 8.222973 26 6 0 0.192833 9.629636 2.811871 27 6 0 1.221654 9.171920 1.995094 28 6 0 1.317964 9.628239 0.693723 29 6 0 0.424029 10.533320 0.153329 30 6 0 -0.604564 10.999949 0.960020 31 6 0 -0.698131 10.542048 2.258915 32 1 0 4.028243 12.290359 4.961271 33 1 0 0.037070 12.823910 3.945774 34 1 0 0.991991 7.854216 5.328406 35 1 0 -2.085044 8.974511 4.124925 36 1 0 -2.726537 7.234524 8.982679 37 1 0 -1.126544 6.674210 10.482904 38 1 0 0.465248 5.578901 11.988178 39 1 0 3.109543 4.869945 8.683395 40 1 0 1.493998 5.955082 7.168807 41 1 0 1.938217 8.465284 2.381829 42 1 0 0.534469 10.864740 -0.868215 43 1 0 -1.329348 11.712876 0.596082 44 1 0 -0.908080 10.831501 5.209032 45 1 0 0.198573 9.921344 6.243229 46 1 0 -0.411557 6.451657 3.722452 47 1 0 -2.177433 6.517787 3.627273 48 1 0 -1.196227 7.386798 2.442278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.848355 0.000000 3 F 8.626011 5.410551 0.000000 4 O 4.646624 4.215365 4.784728 0.000000 5 N 5.381086 3.402049 5.619233 3.012790 0.000000 6 N 6.200339 4.665742 5.725083 3.113881 1.348676 7 N 7.486187 4.499127 5.766867 4.818869 2.185704 8 N 2.551105 5.225402 7.390858 2.793746 4.523928 9 N 9.328408 12.568548 13.214740 9.002665 10.430975 10 C 7.362739 5.127078 5.782257 4.237868 2.076993 11 C 6.295577 3.288127 5.640944 4.141460 1.342560 12 C 3.965417 2.903618 5.893287 2.414960 1.442464 13 C 3.992849 2.855926 4.868970 1.405044 2.493547 14 C 2.844639 3.066172 5.789408 2.437351 3.822725 15 C 3.753738 3.991054 5.463962 2.909488 5.033138 16 C 1.731161 4.205982 7.104433 2.955828 4.300916 17 C 1.711865 6.242577 9.474272 4.990457 5.950513 18 C 2.538390 6.274642 8.760737 4.097317 5.466818 19 C 8.171619 11.458684 12.308347 7.974333 9.426764 20 C 3.975447 7.546797 9.488582 4.770981 6.242749 21 C 4.688245 8.631609 10.857521 6.107846 7.266580 22 C 6.059676 9.846382 11.669329 6.984664 8.201025 23 C 6.749056 10.107899 11.256722 6.767093 8.246760 24 C 6.283970 9.205841 9.944738 5.592473 7.363401 25 C 4.971856 7.896743 8.988798 4.459263 6.312406 26 C 5.203587 2.363701 3.615433 2.349667 2.869957 27 C 6.351988 3.613460 2.343358 2.640572 3.661750 28 C 7.502789 4.066497 1.344083 4.021690 4.603005 29 C 7.740470 3.611725 2.347444 4.931018 4.929673 30 C 6.833133 2.344145 3.602727 4.781238 4.368504 31 C 5.530421 1.355769 4.055055 3.669350 3.334997 32 H 8.282196 6.172535 6.164528 4.913692 3.115204 33 H 6.207599 2.657505 5.892962 4.682286 2.125828 34 H 4.138415 4.753220 5.717214 0.972596 3.451458 35 H 2.844758 2.359501 6.090048 3.348665 4.011489 36 H 2.442364 7.131716 10.547782 6.047427 6.849864 37 H 4.410559 8.648745 11.382868 6.624718 7.511060 38 H 6.753114 10.704711 12.721697 8.011305 9.058850 39 H 7.106747 9.643138 9.788082 5.759216 7.681844 40 H 4.915050 7.283659 7.967531 3.582551 5.778328 41 H 6.501282 4.497505 2.583676 2.248641 3.931275 42 H 8.764433 4.498139 2.587635 5.970724 5.889477 43 H 7.269051 2.557609 4.499284 5.745274 5.020732 44 H 3.695323 2.323514 6.411053 3.345500 2.051459 45 H 3.623294 3.890092 6.706669 2.569282 2.057699 46 H 4.224218 4.805594 5.410631 2.567656 5.214043 47 H 3.539792 4.576458 6.401365 3.903447 5.931496 48 H 4.649252 3.724950 4.678497 3.271284 5.180054 6 7 8 9 10 6 N 0.000000 7 N 2.259226 0.000000 8 N 4.850398 6.688384 0.000000 9 N 9.807753 12.013307 7.606786 0.000000 10 C 1.318924 1.355947 6.152267 10.863847 0.000000 11 C 2.201379 1.318666 5.760925 11.721597 2.082933 12 C 2.440280 3.587341 3.289568 9.910888 3.468005 13 C 3.198408 4.419602 2.954087 9.960936 4.224022 14 C 4.643627 5.818310 2.463223 10.008095 5.715123 15 C 5.691096 6.889030 3.132636 10.286665 6.726729 16 C 4.971391 6.463209 1.301536 8.865627 6.188731 17 C 6.461948 8.096173 2.300812 7.744443 7.714460 18 C 5.740262 7.617072 1.376350 6.843752 7.044564 19 C 8.883126 11.096635 6.465039 1.159412 9.993600 20 C 6.220328 8.289116 2.455736 5.377799 7.515681 21 C 7.228122 9.254061 3.729603 4.819535 8.481338 22 C 7.971296 10.079661 4.867788 3.501354 9.180447 23 C 7.831225 10.037426 5.070801 2.586432 9.012218 24 C 6.912239 9.157050 4.228623 3.501572 8.109927 25 C 6.048417 8.246524 2.849184 4.820635 7.317377 26 C 3.621682 4.165677 4.410065 11.310593 4.258811 27 C 4.001158 4.543099 5.167595 11.524589 4.470176 28 C 4.963555 4.962176 6.510231 12.848920 5.124894 29 C 5.551020 5.068368 7.178688 13.908873 5.573377 30 C 5.280652 4.723176 6.658401 13.740258 5.399316 31 C 4.366837 4.258913 5.336334 12.503276 4.762335 32 H 2.094528 2.144682 6.883136 10.892628 1.077437 33 H 3.224350 2.147047 6.089276 12.468947 3.140537 34 H 3.497470 5.417317 1.961436 8.143531 4.744616 35 H 5.063522 5.866914 3.314955 10.914482 6.006044 36 H 7.349171 8.952882 3.340548 7.705776 8.580061 37 H 7.623202 9.510642 4.075918 5.620175 8.856334 38 H 8.840471 10.898962 5.825714 3.483160 10.017437 39 H 7.090754 9.349412 4.861737 3.484080 8.223149 40 H 5.506930 7.692453 2.491901 5.632033 6.770186 41 H 3.954847 4.918495 4.919700 10.749567 4.542499 42 H 6.462422 5.754211 8.247151 14.916729 6.339219 43 H 6.035917 5.192101 7.413484 14.630084 6.057867 44 H 3.283711 3.899812 3.764130 10.634687 4.107066 45 H 2.618249 4.195369 2.696164 8.931845 3.814355 46 H 5.623018 7.075027 2.923811 9.530696 6.711477 47 H 6.652050 7.841338 3.442730 10.485927 7.718246 48 H 5.879709 6.795279 4.132280 11.227080 6.760858 11 12 13 14 15 11 C 0.000000 12 C 2.505619 0.000000 13 C 3.439108 1.547834 0.000000 14 C 4.696064 2.528903 1.560263 0.000000 15 C 5.866753 3.896861 2.549981 1.529016 0.000000 16 C 5.365478 2.891836 2.503694 1.499623 2.477803 17 C 7.053085 4.643456 4.771786 3.903860 4.683362 18 C 6.702832 4.263322 4.238305 3.656481 4.325921 19 C 10.731344 8.836721 8.881453 8.881355 9.191388 20 C 7.544631 5.242890 5.249895 4.912671 5.437837 21 C 8.531064 6.309777 6.508718 6.130992 6.724967 22 C 9.485497 7.381210 7.567802 7.321257 7.829074 23 C 9.564756 7.549256 7.585260 7.508246 7.868665 24 C 8.699630 6.687830 6.541854 6.558151 6.808166 25 C 7.653628 5.487552 5.287644 5.199992 5.508050 26 C 3.289421 2.527636 1.516821 2.516192 3.004341 27 C 4.022253 3.635830 2.525855 3.555132 3.568161 28 C 4.602724 4.770945 3.793487 4.696214 4.572278 29 C 4.614579 5.106079 4.334230 5.072528 5.081266 30 C 3.981951 4.383914 3.831991 4.406686 4.702472 31 C 3.266183 3.081807 2.546815 3.133940 3.707974 32 H 3.123126 4.454060 5.119026 6.635897 7.563689 33 H 1.077246 2.824321 3.701990 4.708927 5.897863 34 H 4.704673 2.636666 1.919588 2.479484 3.009071 35 H 4.634569 2.753631 2.157517 1.089612 2.153856 36 H 7.917394 5.583452 5.821452 4.936868 5.689155 37 H 8.706703 6.488792 6.815107 6.306800 7.009251 38 H 10.311516 8.253759 8.534647 8.253602 8.805059 39 H 9.003550 7.132443 6.870661 7.025248 7.143728 40 H 7.111588 4.981234 4.553097 4.566254 4.736459 41 H 4.530779 3.894794 2.722503 3.780549 3.654515 42 H 5.437963 6.153079 5.413581 6.115805 6.037519 43 H 4.437453 5.042062 4.676186 5.095227 5.453660 44 H 2.639353 1.086298 2.183270 2.663949 4.134599 45 H 3.272502 1.087352 2.157234 2.846414 4.212996 46 H 6.183887 4.175196 2.772419 2.157891 1.088354 47 H 6.752416 4.686136 3.498526 2.163412 1.088363 48 H 5.818087 4.236010 2.805096 2.165376 1.088515 16 17 18 19 20 16 C 0.000000 17 C 2.423993 0.000000 18 C 2.222908 1.367385 0.000000 19 C 7.715918 6.598238 5.684343 0.000000 20 C 3.586469 2.530816 1.466029 4.218387 0.000000 21 C 4.714151 3.015094 2.496381 3.708445 1.398886 22 C 5.964682 4.392437 3.763925 2.446755 2.417183 23 C 6.305736 5.195509 4.257329 1.427020 2.791369 24 C 5.521134 4.938358 3.753435 2.446547 2.417687 25 C 4.140491 3.761279 2.479053 3.709149 1.398271 26 C 3.835103 6.191605 5.722675 10.258464 6.734853 27 C 4.828141 7.187764 6.530323 10.534580 7.363211 28 C 6.071549 8.466726 7.874898 11.877449 8.739381 29 C 6.522796 8.911296 8.507767 12.899094 9.517941 30 C 5.828933 8.134536 7.910340 12.682536 9.047076 31 C 4.499835 6.781414 6.559985 11.426651 7.714649 32 H 7.058796 8.499683 7.731997 10.105269 8.038346 33 H 5.473914 7.181737 7.017546 11.441478 8.011105 34 H 2.470280 4.213914 3.203453 7.088403 3.802805 35 H 2.117631 4.259833 4.326796 9.774184 5.691257 36 H 3.478407 1.076106 2.207421 6.598807 2.934300 37 H 4.825427 2.718575 2.722003 4.570576 2.155799 38 H 6.851495 5.050333 4.634644 2.667521 3.396645 39 H 6.157466 5.876042 4.619376 2.667711 3.397222 40 H 3.756177 4.032546 2.676931 4.580320 2.144359 41 H 4.848130 7.102708 6.268889 9.801678 6.920765 42 H 7.579987 9.971071 9.579778 13.921414 10.586395 43 H 6.474294 8.683975 8.601346 13.555320 9.808917 44 H 3.044463 4.661584 4.599545 9.536305 5.744356 45 H 2.631397 3.928514 3.454915 7.855257 4.314779 46 H 2.744964 4.782454 4.139994 8.471922 5.013607 47 H 2.699468 4.527628 4.396221 9.381865 5.560982 48 H 3.427884 5.714027 5.374800 10.149558 6.474569 21 22 23 24 25 21 C 0.000000 22 C 1.381095 0.000000 23 C 2.404313 1.398719 0.000000 24 C 2.782778 2.421623 1.397488 0.000000 25 C 2.409141 2.782526 2.404165 1.382326 0.000000 26 C 8.015360 9.053795 8.999760 7.885451 6.674821 27 C 8.706566 9.618959 9.369595 8.139477 7.047191 28 C 10.083533 11.000426 10.733127 9.484657 8.413244 29 C 10.820244 11.833919 11.694427 10.505505 9.356766 30 C 10.279403 11.386965 11.407841 10.316888 9.085984 31 C 8.923387 10.050344 10.126643 9.085334 7.826290 32 H 8.964812 9.528857 9.244245 8.347088 7.705999 33 H 8.978184 10.028836 10.215606 9.381627 8.253660 34 H 5.149057 6.027507 5.844256 4.703743 3.518288 35 H 6.802539 8.064282 8.377907 7.511535 6.139687 36 H 2.909919 4.235236 5.267372 5.289058 4.294279 37 H 1.080595 2.126000 3.378669 3.863245 3.393416 38 H 2.140085 1.080146 2.152039 3.399714 3.862654 39 H 3.863039 3.400022 2.151018 1.080272 2.141450 40 H 3.386386 3.862146 3.383982 2.136498 1.079654 41 H 8.286447 9.087147 8.705624 7.419091 6.424267 42 H 11.894809 12.899822 12.734562 11.526228 10.397199 43 H 10.990230 12.148023 12.253680 11.212682 9.951922 44 H 6.707953 7.877965 8.207405 7.446608 6.198648 45 H 5.310225 6.356098 6.568905 5.797964 4.632079 46 H 6.362096 7.337636 7.211504 6.060385 4.840765 47 H 6.749652 7.894881 8.044485 7.084515 5.784026 48 H 7.780407 8.867818 8.851872 7.735601 6.466192 26 27 28 29 30 26 C 0.000000 27 C 1.391078 0.000000 28 C 2.398431 1.382415 0.000000 29 C 2.817435 2.425225 1.382142 0.000000 30 C 2.437817 2.783549 2.376682 1.387983 0.000000 31 C 1.389991 2.373274 2.710999 2.385962 1.380419 32 H 5.139040 5.138074 5.713533 6.260499 6.256042 33 H 3.393138 4.306440 4.735910 4.447379 3.557142 34 H 3.181779 3.591664 4.973299 5.855049 5.614928 35 H 2.709616 3.938197 4.876573 4.949637 4.038668 36 H 7.234511 8.256394 9.528623 9.938085 9.112862 37 H 8.325866 9.153988 10.513324 11.135400 10.472335 38 H 10.034305 10.646298 12.028674 12.830106 12.335013 39 H 8.101645 8.173400 9.470268 10.585265 10.536701 40 H 5.846219 6.098321 7.446462 8.445238 8.270653 41 H 2.141732 1.078128 2.141701 3.396432 3.861581 42 H 3.896823 3.396528 2.140666 1.079624 2.158268 43 H 3.400977 3.862811 3.370980 2.159100 1.079827 44 H 2.898771 4.197544 5.176015 5.236751 4.263168 45 H 3.443740 4.433394 5.668860 6.124723 5.451671 46 H 3.360654 3.612613 4.717533 5.486057 5.324965 47 H 3.995828 4.611097 5.522538 5.912732 5.447746 48 H 2.663908 3.038549 3.795083 4.214869 3.949939 31 32 33 34 35 31 C 0.000000 32 H 5.718210 0.000000 33 H 2.931366 4.152754 0.000000 34 H 4.416189 5.388226 5.246085 0.000000 35 H 2.804049 7.004754 4.399242 3.488777 0.000000 36 H 7.762934 9.346669 8.015558 5.250255 5.199696 37 H 9.098225 9.412830 9.050241 5.696442 6.828909 38 H 10.983845 10.349687 10.832994 7.057414 8.936717 39 H 9.377904 8.352290 9.754522 4.964459 8.038087 40 H 7.067725 7.171565 7.726020 2.691802 5.584954 41 H 3.358331 5.064872 5.005787 3.154530 4.414105 42 H 3.376740 6.944189 5.221135 6.904396 5.946953 43 H 2.129387 6.934850 3.784433 6.532439 4.530171 44 H 2.971709 5.153342 2.541421 3.533942 2.451315 45 H 4.130873 4.682095 3.705303 2.395711 3.255551 46 H 4.353776 7.438880 6.391929 2.552686 3.054069 47 H 4.500602 8.579775 6.691237 3.837335 2.508323 48 H 3.199582 7.595085 5.774401 3.651919 2.478332 36 37 38 39 40 36 H 0.000000 37 H 2.263759 0.000000 38 H 4.686321 2.449358 0.000000 39 H 6.304017 4.943485 4.291446 0.000000 40 H 4.768649 4.285747 4.942285 2.466066 0.000000 41 H 8.175935 8.844666 10.138185 7.349027 5.423431 42 H 10.993304 12.213411 13.900782 11.567274 9.466740 43 H 9.609516 11.098583 13.062392 11.486257 9.182821 44 H 5.521362 6.718967 8.685198 7.984525 5.778422 45 H 4.824920 5.502241 7.206412 6.320189 4.273881 46 H 5.800172 6.801798 8.357794 6.285771 3.969269 47 H 5.430985 6.937471 8.818730 7.498791 5.132105 48 H 6.718771 8.072441 9.856633 7.989102 5.623807 41 42 43 44 45 41 H 0.000000 42 H 4.276761 0.000000 43 H 4.940924 2.517402 0.000000 44 H 4.657625 6.246198 4.715252 0.000000 45 H 4.478491 7.181606 6.118366 1.767096 0.000000 46 H 3.372447 6.437739 6.188454 4.651827 4.331894 47 H 4.720428 6.816144 6.074234 4.766691 4.906407 48 H 3.315347 5.103993 4.705434 4.427633 4.776675 46 47 48 46 H 0.000000 47 H 1.769675 0.000000 48 H 1.768910 1.766963 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389332 0.0704088 0.0657464 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6723481808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6324954653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000324 -0.000573 0.000689 Rot= 1.000000 0.000022 -0.000010 0.000004 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3099. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1363 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3099. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 2406 2172. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972798 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001095 0.000007254 0.000003259 2 9 -0.000003665 0.000014322 -0.000003849 3 9 -0.000011932 0.000001275 0.000004113 4 8 0.000007108 0.000004973 -0.000015534 5 7 -0.000007155 -0.000032220 0.000005221 6 7 0.000004314 0.000006152 -0.000003221 7 7 0.000000782 -0.000022375 0.000007203 8 7 0.000000477 0.000003846 0.000002220 9 7 -0.000006851 -0.000010826 -0.000004282 10 6 0.000018551 0.000014518 -0.000004747 11 6 0.000004814 0.000001477 -0.000009607 12 6 0.000008071 0.000019803 0.000006907 13 6 -0.000010897 -0.000018137 0.000012962 14 6 0.000016647 0.000027115 0.000006899 15 6 -0.000021775 -0.000006389 -0.000004199 16 6 -0.000015204 -0.000008542 0.000006046 17 6 -0.000001860 -0.000006257 0.000003199 18 6 -0.000004291 0.000010655 -0.000000323 19 6 -0.000001060 0.000003352 -0.000005042 20 6 -0.000004231 0.000001386 -0.000002255 21 6 0.000000012 -0.000001854 0.000012533 22 6 -0.000015760 0.000005497 -0.000002137 23 6 0.000003551 -0.000011573 0.000000270 24 6 -0.000008354 -0.000000841 -0.000010979 25 6 0.000010090 -0.000007784 -0.000005820 26 6 0.000011098 -0.000001171 -0.000002552 27 6 -0.000003032 -0.000005810 0.000011704 28 6 0.000008306 -0.000000655 -0.000022841 29 6 0.000003645 -0.000001607 0.000004210 30 6 -0.000004528 0.000004585 0.000011752 31 6 0.000002028 0.000004407 -0.000017721 32 1 0.000008334 -0.000008720 -0.000001037 33 1 0.000010402 0.000009450 0.000005742 34 1 -0.000006545 0.000002025 -0.000000600 35 1 0.000002840 0.000000223 0.000004078 36 1 -0.000000071 0.000005871 0.000003956 37 1 0.000000538 0.000000164 0.000000999 38 1 -0.000002438 -0.000001605 0.000001635 39 1 -0.000001231 -0.000006833 -0.000005398 40 1 -0.000000633 -0.000004996 0.000000778 41 1 -0.000003648 -0.000000847 0.000003857 42 1 0.000001157 0.000000730 -0.000000034 43 1 0.000002229 0.000004296 0.000001489 44 1 0.000007939 -0.000003689 0.000002000 45 1 0.000002819 -0.000001139 -0.000000913 46 1 0.000001084 0.000003798 0.000001773 47 1 0.000001427 0.000006373 0.000001460 48 1 -0.000004197 0.000000324 -0.000003176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032220 RMS 0.000008331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036025 RMS 0.000005640 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -6.39D-08 DEPred=-6.48D-08 R= 9.86D-01 Trust test= 9.86D-01 RLast= 4.64D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00315 0.00389 0.00496 0.00788 Eigenvalues --- 0.01079 0.01222 0.01360 0.01678 0.01757 Eigenvalues --- 0.01843 0.01884 0.01934 0.02119 0.02122 Eigenvalues --- 0.02183 0.02192 0.02224 0.02227 0.02235 Eigenvalues --- 0.02246 0.02256 0.02261 0.02269 0.02281 Eigenvalues --- 0.02298 0.02303 0.02316 0.02318 0.02331 Eigenvalues --- 0.02394 0.02506 0.02564 0.02697 0.03653 Eigenvalues --- 0.03915 0.04558 0.04962 0.05250 0.05468 Eigenvalues --- 0.05640 0.05696 0.05846 0.05965 0.06930 Eigenvalues --- 0.07319 0.07918 0.08180 0.09650 0.12729 Eigenvalues --- 0.15626 0.15841 0.15934 0.15965 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16007 Eigenvalues --- 0.16023 0.16093 0.16171 0.16257 0.16847 Eigenvalues --- 0.18982 0.19627 0.21150 0.22017 0.22366 Eigenvalues --- 0.22520 0.22957 0.23446 0.23573 0.23855 Eigenvalues --- 0.24048 0.24336 0.24604 0.24990 0.25018 Eigenvalues --- 0.25069 0.25255 0.25682 0.25866 0.26448 Eigenvalues --- 0.29672 0.29696 0.30242 0.30959 0.31254 Eigenvalues --- 0.33408 0.33855 0.34677 0.34979 0.35032 Eigenvalues --- 0.35104 0.35178 0.35299 0.35829 0.35923 Eigenvalues --- 0.35950 0.35994 0.36012 0.36032 0.36076 Eigenvalues --- 0.36284 0.36404 0.36488 0.36554 0.37205 Eigenvalues --- 0.39030 0.40633 0.41321 0.42161 0.42921 Eigenvalues --- 0.43495 0.43990 0.45687 0.46100 0.46715 Eigenvalues --- 0.47282 0.47518 0.47723 0.47876 0.48405 Eigenvalues --- 0.48815 0.49547 0.50102 0.50723 0.53136 Eigenvalues --- 0.53388 0.53782 0.54569 0.56770 0.60296 Eigenvalues --- 0.64331 0.66858 1.28530 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-4.44124452D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.20151 0.04717 -0.36425 0.17973 -0.06416 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00062333 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27142 0.00000 0.00002 0.00001 0.00002 3.27144 R2 3.23496 0.00000 -0.00001 0.00001 -0.00000 3.23495 R3 2.56203 0.00001 -0.00001 0.00001 0.00000 2.56204 R4 2.53995 -0.00001 0.00002 -0.00002 -0.00000 2.53995 R5 2.65515 -0.00001 0.00004 -0.00002 0.00002 2.65517 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00001 1.83793 R7 2.54863 0.00001 0.00001 0.00001 0.00002 2.54865 R8 2.53707 0.00001 -0.00002 0.00002 0.00000 2.53707 R9 2.72586 -0.00001 0.00002 -0.00002 -0.00001 2.72586 R10 2.49241 0.00001 -0.00000 0.00001 0.00001 2.49241 R11 2.56237 -0.00001 -0.00000 -0.00002 -0.00002 2.56235 R12 2.49192 -0.00000 0.00001 -0.00001 -0.00000 2.49192 R13 2.45955 -0.00000 -0.00002 0.00000 -0.00002 2.45953 R14 2.60092 -0.00000 0.00001 -0.00001 0.00000 2.60093 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03570 -0.00000 0.00000 -0.00000 -0.00000 2.03570 R18 2.92498 0.00000 -0.00002 0.00004 0.00001 2.92500 R19 2.05281 -0.00001 0.00001 -0.00002 -0.00001 2.05280 R20 2.05480 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94847 -0.00000 -0.00004 -0.00001 -0.00005 2.94842 R22 2.86638 0.00002 -0.00002 0.00005 0.00003 2.86641 R23 2.88942 0.00001 -0.00001 0.00004 0.00004 2.88946 R24 2.83388 0.00001 0.00001 0.00002 0.00003 2.83391 R25 2.05907 -0.00001 0.00001 -0.00002 -0.00000 2.05906 R26 2.05669 0.00000 -0.00000 0.00001 0.00001 2.05670 R27 2.05671 -0.00001 0.00001 -0.00002 -0.00001 2.05670 R28 2.05699 0.00000 -0.00000 0.00001 0.00001 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77039 0.00000 -0.00000 0.00000 0.00000 2.77039 R32 2.69668 -0.00001 0.00001 -0.00002 -0.00001 2.69667 R33 2.64351 0.00001 -0.00000 0.00002 0.00002 2.64353 R34 2.64235 0.00001 -0.00001 0.00003 0.00002 2.64237 R35 2.60989 -0.00001 -0.00000 -0.00002 -0.00002 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64320 0.00001 -0.00001 0.00002 0.00001 2.64321 R38 2.04118 0.00000 -0.00000 0.00001 0.00001 2.04119 R39 2.64087 0.00001 -0.00001 0.00001 0.00001 2.64088 R40 2.61222 -0.00001 0.00000 -0.00002 -0.00001 2.61221 R41 2.04142 0.00000 -0.00000 0.00001 0.00001 2.04143 R42 2.04025 -0.00000 -0.00000 -0.00001 -0.00001 2.04024 R43 2.62876 -0.00000 -0.00000 -0.00001 -0.00001 2.62875 R44 2.62670 0.00002 -0.00001 0.00003 0.00003 2.62673 R45 2.61239 0.00001 -0.00001 0.00002 0.00002 2.61240 R46 2.03737 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61187 -0.00001 -0.00000 -0.00001 -0.00001 2.61186 R48 2.62291 0.00000 0.00000 0.00000 0.00001 2.62292 R49 2.04019 0.00000 -0.00000 0.00000 -0.00000 2.04019 R50 2.60861 -0.00001 0.00000 -0.00002 -0.00001 2.60860 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00001 0.00000 -0.00000 1.56208 A2 1.85439 -0.00001 -0.00001 -0.00006 -0.00007 1.85432 A3 1.91578 -0.00001 0.00001 -0.00003 -0.00002 1.91576 A4 2.12734 0.00001 -0.00003 0.00005 0.00002 2.12735 A5 2.23743 -0.00000 0.00001 -0.00001 0.00000 2.23743 A6 1.78476 0.00001 -0.00002 0.00004 0.00002 1.78478 A7 1.78528 0.00001 -0.00002 0.00004 0.00002 1.78530 A8 1.95804 0.00000 0.00001 -0.00001 0.00000 1.95805 A9 2.01156 -0.00001 0.00002 -0.00004 -0.00002 2.01154 A10 2.12124 0.00000 -0.00000 0.00000 0.00000 2.12124 A11 2.15036 0.00001 -0.00002 0.00004 0.00002 2.15037 A12 1.92737 -0.00000 0.00000 -0.00001 -0.00000 1.92737 A13 2.13887 0.00001 0.00000 0.00004 0.00004 2.13891 A14 2.21687 -0.00001 -0.00001 -0.00003 -0.00004 2.21683 A15 1.97137 -0.00000 -0.00001 0.00002 0.00002 1.97139 A16 1.87802 0.00000 -0.00002 0.00004 0.00002 1.87804 A17 1.88553 0.00000 -0.00001 -0.00000 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D115 0.00439 -0.00000 0.00001 -0.00003 -0.00002 0.00436 D116 -3.14152 -0.00000 0.00001 -0.00002 -0.00002 -3.14154 D117 -0.00452 -0.00000 0.00000 -0.00000 0.00000 -0.00452 D118 3.13424 0.00000 -0.00000 0.00000 -0.00000 3.13424 D119 3.14144 -0.00000 0.00000 -0.00001 -0.00001 3.14143 D120 -0.00299 -0.00000 -0.00000 -0.00000 -0.00001 -0.00299 D121 3.12266 -0.00000 -0.00001 -0.00003 -0.00004 3.12262 D122 0.00183 0.00000 -0.00001 0.00004 0.00003 0.00186 D123 -0.01616 -0.00000 -0.00001 -0.00004 -0.00004 -0.01620 D124 -3.13700 0.00000 -0.00001 0.00003 0.00003 -3.13697 Item Value Threshold Converged? Maximum Force 0.000036 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.003613 0.000006 NO RMS Displacement 0.000623 0.000004 NO Predicted change in Energy=-2.171142D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902246 8.103994 6.707208 2 9 0 -1.698147 11.030701 3.033100 3 9 0 2.321303 9.169788 -0.074168 4 8 0 1.177336 8.315481 4.492354 5 7 0 1.079440 11.286828 4.980828 6 7 0 2.365177 11.070634 5.325924 7 7 0 2.158439 13.025125 4.211816 8 7 0 -0.480477 7.326193 6.511736 9 7 0 3.576765 4.014281 12.028437 10 6 0 2.968069 12.140339 4.844445 11 6 0 0.977127 12.448359 4.315359 12 6 0 0.046748 10.313870 5.240818 13 6 0 0.063446 9.133694 4.239460 14 6 0 -1.258080 8.319168 4.395855 15 6 0 -1.262235 7.089410 3.487215 16 6 0 -1.427784 7.895476 5.824351 17 6 0 -2.170219 7.375628 8.072528 18 6 0 -0.877064 7.028093 7.795558 19 6 0 2.820597 4.524615 11.312893 20 6 0 0.069167 6.385382 8.712516 21 6 0 -0.209255 6.270786 10.078625 22 6 0 0.686421 5.659693 10.934036 23 6 0 1.889745 5.152880 10.432453 24 6 0 2.181259 5.264533 9.070272 25 6 0 1.275662 5.875377 8.223176 26 6 0 0.192723 9.629668 2.811842 27 6 0 1.221395 9.171696 1.995027 28 6 0 1.317756 9.627971 0.693635 29 6 0 0.424030 10.533269 0.153272 30 6 0 -0.604422 11.000155 0.960001 31 6 0 -0.698060 10.542285 2.258896 32 1 0 4.028725 12.289807 4.960821 33 1 0 0.037409 12.824061 3.946259 34 1 0 0.991862 7.854130 5.328231 35 1 0 -2.085169 8.974850 4.125202 36 1 0 -2.726954 7.233328 8.982365 37 1 0 -1.127375 6.672691 10.482623 38 1 0 0.464570 5.577779 11.987979 39 1 0 3.110476 4.871857 8.683805 40 1 0 1.494818 5.956596 7.169127 41 1 0 1.937808 8.464910 2.381760 42 1 0 0.534513 10.864652 -0.868279 43 1 0 -1.329043 11.713260 0.596086 44 1 0 -0.907759 10.831524 5.209426 45 1 0 0.199018 9.921103 6.243254 46 1 0 -0.411985 6.451908 3.722138 47 1 0 -2.177886 6.518062 3.627458 48 1 0 -1.197003 7.387124 2.442235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849180 0.000000 3 F 8.626033 5.410553 0.000000 4 O 4.646859 4.215477 4.784520 0.000000 5 N 5.381882 3.402093 5.619348 3.012822 0.000000 6 N 6.201181 4.665752 5.725045 3.113948 1.348685 7 N 7.486992 4.498928 5.767131 4.818922 2.185703 8 N 2.551107 5.225611 7.390734 2.793732 4.523677 9 N 9.328387 12.568649 13.214708 9.002784 10.430502 10 C 7.363598 5.126972 5.782321 4.237951 2.077017 11 C 6.296348 3.288014 5.641257 4.141509 1.342562 12 C 3.966159 2.903882 5.893352 2.414950 1.442461 13 C 3.993168 2.856073 4.868944 1.405055 2.493563 14 C 2.844633 3.066460 5.789356 2.437330 3.822721 15 C 3.753315 3.991242 5.463806 2.909478 5.033154 16 C 1.731172 4.206402 7.104369 2.955888 4.301043 17 C 1.711864 6.243256 9.474251 4.990700 5.951165 18 C 2.538392 6.275035 8.760651 4.097448 5.466940 19 C 8.171611 11.458760 12.308213 7.974379 9.426251 20 C 3.975448 7.547063 9.488459 4.771068 6.242621 21 C 4.688209 8.632093 10.857585 6.108178 7.266976 22 C 6.059639 9.846761 11.669369 6.984947 8.201208 23 C 6.749052 10.108026 11.256593 6.767152 8.246340 24 C 6.283998 9.205755 9.944417 5.592269 7.362445 25 C 4.971902 7.896695 8.988461 4.459014 6.311507 26 C 5.203882 2.363734 3.615439 2.349611 2.870008 27 C 6.352091 3.613477 2.343367 2.640396 3.661822 28 C 7.502932 4.066499 1.344083 4.021519 4.603110 29 C 7.740773 3.611715 2.347435 4.930891 4.929778 30 C 6.833603 2.344121 3.602723 4.781177 4.368595 31 C 5.530930 1.355771 4.055057 3.669347 3.335081 32 H 8.283071 6.172400 6.164489 4.913771 3.115228 33 H 6.208337 2.657471 5.893531 4.682408 2.125852 34 H 4.138610 4.753354 5.717017 0.972592 3.451343 35 H 2.844778 2.359872 6.090132 3.348658 4.011494 36 H 2.442360 7.132478 10.547775 6.047705 6.850678 37 H 4.410505 8.649476 11.383089 6.625237 7.511993 38 H 6.753055 10.705212 12.721847 8.011706 9.059330 39 H 7.106791 9.642857 9.787599 5.758805 7.680429 40 H 4.915167 7.283426 7.966995 3.581933 5.776899 41 H 6.501223 4.497521 2.583700 2.248390 3.931306 42 H 8.764733 4.498121 2.587622 5.970584 5.889586 43 H 7.269635 2.557569 4.499280 5.745237 5.020817 44 H 3.696046 2.323958 6.411285 3.345488 2.051467 45 H 3.624221 3.890441 6.706593 2.569198 2.057685 46 H 4.223913 4.805656 5.410145 2.567504 5.213933 47 H 3.539031 4.576825 6.401280 3.903368 5.931519 48 H 4.648844 3.725040 4.678531 3.271440 5.180187 6 7 8 9 10 6 N 0.000000 7 N 2.259207 0.000000 8 N 4.850230 6.688149 0.000000 9 N 9.807331 12.012765 7.606837 0.000000 10 C 1.318928 1.355938 6.152100 10.863382 0.000000 11 C 2.201375 1.318665 5.760666 11.721065 2.082944 12 C 2.440297 3.587337 3.289287 9.910479 3.468028 13 C 3.198454 4.419615 2.954006 9.960922 4.224069 14 C 4.643661 5.818290 2.463253 10.008201 5.715148 15 C 5.691144 6.889033 3.132881 10.287119 6.726770 16 C 4.971580 6.463325 1.301527 8.865657 6.188910 17 C 6.462717 8.096863 2.300813 7.744398 7.715244 18 C 5.740501 7.617210 1.376351 6.843750 7.044798 19 C 8.882656 11.096055 6.465063 1.159411 9.993089 20 C 6.220310 8.289002 2.455741 5.377796 7.515660 21 C 7.228721 9.254541 3.729630 4.819494 8.481962 22 C 7.971664 10.079915 4.867814 3.501311 9.180840 23 C 7.830867 10.036970 5.070825 2.586428 9.011836 24 C 6.911206 9.155976 4.228639 3.501615 8.108846 25 C 6.047463 8.245557 2.849196 4.820660 7.316407 26 C 3.621677 4.165704 4.410035 11.310611 4.258813 27 C 4.001135 4.543250 5.167486 11.524583 4.470223 28 C 4.963514 4.962358 6.510156 12.848906 5.124915 29 C 5.550959 5.068461 7.178686 13.908863 5.573322 30 C 5.280604 4.723156 6.658462 13.740271 5.399224 31 C 4.366834 4.258871 5.336407 12.503316 4.762284 32 H 2.094534 2.144684 6.883001 10.892190 1.077439 33 H 3.224358 2.147024 6.089042 12.468394 3.140538 34 H 3.497412 5.417238 1.961424 8.143643 4.744579 35 H 5.063559 5.866893 3.314914 10.914480 6.006067 36 H 7.350120 8.953776 3.340552 7.705692 8.581050 37 H 7.624392 9.511730 4.075963 5.620108 8.857589 38 H 8.841195 10.899581 5.825744 3.483090 10.018222 39 H 7.089123 9.347772 4.861748 3.484168 8.221422 40 H 5.505297 7.690915 2.491937 5.632050 6.768551 41 H 3.954812 4.918672 4.919501 10.749542 4.542580 42 H 6.462345 5.754315 8.247152 14.916707 6.339147 43 H 6.035860 5.192015 7.413592 14.630102 6.057733 44 H 3.283726 3.899831 3.763765 10.634128 4.107098 45 H 2.618236 4.195358 2.695803 8.931297 3.814357 46 H 5.622934 7.074888 2.924197 9.531357 6.711377 47 H 6.652077 7.841368 3.442868 10.486247 7.718284 48 H 5.879884 6.795400 4.132549 11.227653 6.761027 11 12 13 14 15 11 C 0.000000 12 C 2.505619 0.000000 13 C 3.439125 1.547841 0.000000 14 C 4.696046 2.528908 1.560237 0.000000 15 C 5.866763 3.896884 2.549980 1.529035 0.000000 16 C 5.365576 2.891952 2.503763 1.499638 2.477772 17 C 7.053701 4.644005 4.772050 3.903868 4.683102 18 C 6.702917 4.263385 4.238390 3.656505 4.325960 19 C 10.730778 8.836278 8.881382 8.881422 9.191786 20 C 7.544473 5.242729 5.249903 4.912705 5.438020 21 C 8.531421 6.310027 6.508952 6.131050 6.724998 22 C 9.485641 7.381279 7.567968 7.321319 7.829208 23 C 9.564294 7.548875 7.585210 7.508308 7.869019 24 C 8.698648 6.687051 6.541581 6.558202 6.808697 25 C 7.652728 5.486793 5.287352 5.200033 5.508550 26 C 3.289509 2.527719 1.516837 2.516215 3.004321 27 C 4.022453 3.635865 2.525821 3.555077 3.568047 28 C 4.602988 4.771037 3.793479 4.696204 4.572170 29 C 4.614809 5.106232 4.334255 5.072598 5.081223 30 C 3.982088 4.384109 3.832046 4.406819 4.702494 31 C 3.266254 3.082009 2.546891 3.134082 3.708019 32 H 3.123140 4.454084 5.119067 6.635922 7.563723 33 H 1.077245 2.824364 3.702088 4.708980 5.897967 34 H 4.704579 2.636512 1.919547 2.479480 3.009168 35 H 4.634553 2.753660 2.157506 1.089610 2.153864 36 H 7.918188 5.584114 5.821758 4.936873 5.688830 37 H 8.707607 6.489473 6.815546 6.306878 7.009106 38 H 10.311968 8.254048 8.534927 8.253670 8.805105 39 H 9.002104 7.131345 6.870214 7.025293 7.144417 40 H 7.110202 4.980071 4.552551 4.566314 4.737203 41 H 4.530958 3.894737 2.722417 3.780413 3.654355 42 H 5.438211 6.153238 5.413604 6.115879 6.037473 43 H 4.437543 5.042285 4.676255 5.095404 5.453722 44 H 2.639376 1.086295 2.183277 2.663936 4.134620 45 H 3.272500 1.087350 2.157217 2.846439 4.213015 46 H 6.183767 4.175114 2.772297 2.157876 1.088358 47 H 6.752462 4.686159 3.498520 2.163437 1.088358 48 H 5.818208 4.236134 2.805219 2.165425 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.423994 0.000000 18 C 2.222904 1.367386 0.000000 19 C 7.715928 6.598219 5.684342 0.000000 20 C 3.586467 2.530815 1.466030 4.218386 0.000000 21 C 4.714157 3.015043 2.496373 3.708441 1.398894 22 C 5.964686 4.392386 3.763914 2.446761 2.417184 23 C 6.305746 5.195495 4.257331 1.427017 2.791370 24 C 5.521146 4.938378 3.753449 2.446545 2.417690 25 C 4.140505 3.761322 2.479080 3.709142 1.398280 26 C 3.835189 6.191849 5.722767 10.258419 6.734880 27 C 4.828106 7.187831 6.530293 10.534489 7.363141 28 C 6.071555 8.466822 7.874891 11.877350 8.739326 29 C 6.522906 8.911534 8.507857 12.899016 9.517960 30 C 5.829138 8.134921 7.910528 12.682498 9.047173 31 C 4.500063 6.781835 6.560200 11.426643 7.714771 32 H 7.058988 8.500516 7.732279 10.104781 8.038380 33 H 5.474027 7.182279 7.017593 11.440902 8.010918 34 H 2.470330 4.214129 3.203580 7.088450 3.802890 35 H 2.117619 4.259827 4.326765 9.774152 5.691218 36 H 3.478409 1.076107 2.207425 6.598774 2.934301 37 H 4.825448 2.718493 2.722000 4.570564 2.155814 38 H 6.851498 5.050261 4.634629 2.667538 3.396649 39 H 6.157479 5.876076 4.619395 2.667717 3.397226 40 H 3.756232 4.032652 2.677003 4.580290 2.144385 41 H 4.847979 7.102624 6.268745 9.801551 6.920602 42 H 7.580099 9.971303 9.579864 13.921322 10.586408 43 H 6.474564 8.684458 8.601597 13.555298 9.809063 44 H 3.044493 4.662014 4.599469 9.535726 5.744059 45 H 2.631564 3.929245 3.455012 7.854680 4.314561 46 H 2.745003 4.782315 4.140174 8.472521 5.013962 47 H 2.699308 4.527044 4.396058 9.382142 5.560995 48 H 3.427884 5.713797 5.374879 10.150056 6.474805 21 22 23 24 25 21 C 0.000000 22 C 1.381086 0.000000 23 C 2.404311 1.398726 0.000000 24 C 2.782783 2.421633 1.397491 0.000000 25 C 2.409153 2.782533 2.404164 1.382320 0.000000 26 C 8.015598 9.053976 8.999734 7.885215 6.674578 27 C 8.706699 9.619057 9.369511 8.139187 7.046879 28 C 10.083675 11.000529 10.733042 9.484371 8.412950 29 C 10.820464 11.834081 11.694377 10.505252 9.356526 30 C 10.279708 11.387194 11.407841 10.316679 9.085801 31 C 8.923721 10.050600 10.126671 9.085152 7.826126 32 H 8.965545 9.529360 9.243901 8.345968 7.705013 33 H 8.978428 10.028879 10.215130 9.380728 8.252848 34 H 5.149360 6.027761 5.844316 4.703568 3.518055 35 H 6.802519 8.064255 8.377877 7.511497 6.139651 36 H 2.909825 4.235148 5.267346 5.289086 4.294337 37 H 1.080595 2.125981 3.378662 3.863250 3.393434 38 H 2.140077 1.080149 2.152052 3.399729 3.862664 39 H 3.863049 3.400040 2.151029 1.080276 2.141442 40 H 3.386408 3.862150 3.383965 2.136470 1.079650 41 H 8.286483 9.087170 8.705487 7.418752 6.423882 42 H 11.895020 12.899973 12.734501 11.525966 10.396957 43 H 10.990587 12.148292 12.253706 11.212499 9.951777 44 H 6.708006 7.877844 8.206890 7.445774 6.197856 45 H 5.310515 6.356148 6.568401 5.796978 4.631107 46 H 6.362298 7.337955 7.212057 6.061132 4.841475 47 H 6.749386 7.894754 8.044707 7.085034 5.784519 48 H 7.780509 8.868032 8.852313 7.736208 6.466740 26 27 28 29 30 26 C 0.000000 27 C 1.391076 0.000000 28 C 2.398438 1.382423 0.000000 29 C 2.817445 2.425228 1.382136 0.000000 30 C 2.437825 2.783549 2.376680 1.387987 0.000000 31 C 1.390005 2.373278 2.711001 2.385963 1.380413 32 H 5.139003 5.138059 5.713458 6.260334 6.255863 33 H 3.393400 4.306843 4.736437 4.447916 3.557572 34 H 3.181724 3.591506 4.973148 5.854948 5.614893 35 H 2.709703 3.938243 4.876691 4.949846 4.038931 36 H 7.234798 8.256489 9.528748 9.938369 9.113311 37 H 8.326298 9.154290 10.513640 11.135816 10.472858 38 H 10.034599 10.646507 12.028890 12.830386 12.335364 39 H 8.101234 8.172943 9.469809 10.584827 10.536301 40 H 5.845754 6.097782 7.445962 8.444805 8.270280 41 H 2.141718 1.078127 2.141715 3.396438 3.861580 42 H 3.896831 3.396531 2.140659 1.079623 2.158273 43 H 3.400986 3.862812 3.370978 2.159104 1.079828 44 H 2.898952 4.197700 5.176275 5.237109 4.263574 45 H 3.443771 4.433317 5.668843 6.124807 5.451847 46 H 3.360427 3.612214 4.717119 5.485729 5.324751 47 H 3.995887 4.611043 5.522533 5.912852 5.447960 48 H 2.664011 3.038641 3.795130 4.214894 3.949957 31 32 33 34 35 31 C 0.000000 32 H 5.718105 0.000000 33 H 2.931657 4.152753 0.000000 34 H 4.416201 5.388205 5.246049 0.000000 35 H 2.804286 7.004776 4.399293 3.488755 0.000000 36 H 7.763417 9.347726 8.016256 5.250493 5.199694 37 H 9.098778 9.414226 9.050974 5.696904 6.828917 38 H 10.984220 10.350626 10.833297 7.057765 8.936695 39 H 9.377535 8.350435 9.753236 4.964106 8.038043 40 H 7.067364 7.169857 7.724829 2.691189 5.584948 41 H 3.358330 5.064911 5.006133 3.154292 4.414066 42 H 3.376740 6.943989 5.221702 6.904284 5.947178 43 H 2.129380 6.934623 3.784803 6.532433 4.530483 44 H 2.972080 5.153374 2.541483 3.533773 2.451341 45 H 4.131069 4.682099 3.705330 2.395463 3.255618 46 H 4.353631 7.438770 6.391910 2.552753 3.054054 47 H 4.500802 8.579797 6.691397 3.837318 2.508417 48 H 3.199625 7.595249 5.774612 3.652150 2.478324 36 37 38 39 40 36 H 0.000000 37 H 2.263568 0.000000 38 H 4.686191 2.449330 0.000000 39 H 6.304068 4.943494 4.291470 0.000000 40 H 4.768777 4.285783 4.942292 2.466021 0.000000 41 H 8.175866 8.844850 10.138314 7.348534 5.422801 42 H 10.993582 12.213819 13.901053 11.566826 9.466313 43 H 9.610079 11.099172 13.062787 11.485875 9.182497 44 H 5.521916 6.719430 8.685270 7.983430 5.777346 45 H 4.825782 5.503067 7.206722 6.318842 4.272429 46 H 5.799973 6.801815 8.358025 6.286687 3.970260 47 H 5.430296 6.936914 8.818448 7.499561 5.132974 48 H 6.718460 8.072366 9.856763 7.989877 5.624573 41 42 43 44 45 41 H 0.000000 42 H 4.276768 0.000000 43 H 4.940924 2.517408 0.000000 44 H 4.657661 6.246578 4.715702 0.000000 45 H 4.478284 7.181695 6.118603 1.767095 0.000000 46 H 3.371990 6.437397 6.188297 4.651758 4.331820 47 H 4.720267 6.816275 6.074524 4.766739 4.906399 48 H 3.315467 5.104003 4.705439 4.427742 4.776785 46 47 48 46 H 0.000000 47 H 1.769675 0.000000 48 H 1.768907 1.766962 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389194 0.0704111 0.0657443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6493627782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6095106428 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000052 -0.000270 0.000292 Rot= 1.000000 0.000010 -0.000000 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2237 256. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1665. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1150 292. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972800 A.U. after 6 cycles NFock= 6 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 0.000002119 0.000001801 -0.000000296 2 9 0.000000510 0.000002091 0.000007261 3 9 -0.000010419 0.000000711 0.000004578 4 8 0.000001856 0.000003351 -0.000003470 5 7 0.000001852 -0.000022439 0.000003179 6 7 0.000001585 -0.000001464 -0.000004128 7 7 0.000000131 -0.000011025 0.000004524 8 7 0.000002059 -0.000001410 0.000003300 9 7 0.000001710 -0.000008158 -0.000004291 10 6 0.000009935 0.000003620 -0.000004666 11 6 0.000007939 0.000004754 -0.000006474 12 6 0.000009155 0.000015085 0.000001393 13 6 0.000003168 -0.000016608 0.000007249 14 6 0.000007093 0.000018132 0.000004132 15 6 -0.000012583 -0.000003383 -0.000004198 16 6 -0.000015178 0.000005543 0.000001447 17 6 0.000001796 0.000001147 0.000005076 18 6 -0.000003562 0.000004209 -0.000000557 19 6 -0.000014712 -0.000003653 -0.000000274 20 6 -0.000002483 -0.000001402 -0.000000931 21 6 -0.000000088 0.000000232 0.000004706 22 6 -0.000006847 0.000000109 0.000001430 23 6 0.000006232 -0.000006564 -0.000004118 24 6 -0.000005503 -0.000002511 -0.000004910 25 6 0.000000192 -0.000004181 -0.000004015 26 6 -0.000001158 0.000006698 -0.000001766 27 6 -0.000002822 -0.000002113 0.000002091 28 6 0.000009770 -0.000003373 -0.000016265 29 6 -0.000001094 -0.000000538 0.000004122 30 6 -0.000001285 0.000003739 0.000005514 31 6 0.000006353 0.000004649 -0.000005119 32 1 0.000006787 -0.000008313 -0.000000214 33 1 0.000009424 0.000004729 0.000002102 34 1 -0.000002011 -0.000001162 0.000002305 35 1 0.000001283 0.000005474 -0.000000158 36 1 0.000000210 0.000005860 0.000002357 37 1 0.000000779 0.000001211 -0.000000233 38 1 -0.000000641 -0.000001708 -0.000000326 39 1 -0.000003587 -0.000005976 -0.000003188 40 1 -0.000002978 -0.000003114 -0.000000916 41 1 -0.000003381 -0.000001245 0.000000831 42 1 0.000000925 0.000001046 -0.000000487 43 1 0.000002765 0.000003992 0.000001909 44 1 0.000003563 0.000000913 -0.000001861 45 1 -0.000000056 -0.000000937 0.000000180 46 1 -0.000002046 0.000003212 0.000000827 47 1 -0.000002064 0.000005938 0.000002061 48 1 -0.000004694 0.000003033 0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022439 RMS 0.000005571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010225 RMS 0.000002601 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.03D-08 DEPred=-2.17D-08 R= 9.34D-01 Trust test= 9.34D-01 RLast= 1.90D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00242 0.00266 0.00370 0.00509 0.00803 Eigenvalues --- 0.01070 0.01228 0.01373 0.01676 0.01752 Eigenvalues --- 0.01846 0.01895 0.01934 0.02118 0.02122 Eigenvalues --- 0.02183 0.02192 0.02219 0.02227 0.02236 Eigenvalues --- 0.02244 0.02256 0.02261 0.02268 0.02282 Eigenvalues --- 0.02297 0.02301 0.02315 0.02317 0.02335 Eigenvalues --- 0.02410 0.02504 0.02577 0.02662 0.03764 Eigenvalues --- 0.04222 0.04561 0.05001 0.05289 0.05477 Eigenvalues --- 0.05608 0.05697 0.05944 0.06216 0.07034 Eigenvalues --- 0.07453 0.08093 0.08661 0.09616 0.12734 Eigenvalues --- 0.15492 0.15723 0.15871 0.15974 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16013 Eigenvalues --- 0.16022 0.16054 0.16131 0.16192 0.16855 Eigenvalues --- 0.19039 0.19478 0.21071 0.22023 0.22362 Eigenvalues --- 0.22563 0.22953 0.23450 0.23573 0.23856 Eigenvalues --- 0.23993 0.24554 0.24641 0.24989 0.25017 Eigenvalues --- 0.25033 0.25263 0.25734 0.25915 0.26570 Eigenvalues --- 0.29585 0.29720 0.30349 0.30980 0.31319 Eigenvalues --- 0.33359 0.34230 0.34800 0.34982 0.35016 Eigenvalues --- 0.35085 0.35116 0.35361 0.35833 0.35950 Eigenvalues --- 0.35965 0.35994 0.36023 0.36040 0.36160 Eigenvalues --- 0.36312 0.36439 0.36497 0.36807 0.38060 Eigenvalues --- 0.39555 0.40145 0.41322 0.42172 0.42922 Eigenvalues --- 0.43484 0.44260 0.46043 0.46109 0.46834 Eigenvalues --- 0.47212 0.47367 0.47619 0.47842 0.48275 Eigenvalues --- 0.48834 0.49339 0.50103 0.51869 0.52756 Eigenvalues --- 0.53395 0.53796 0.54602 0.56819 0.60317 Eigenvalues --- 0.64447 0.67438 1.28664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-5.78039247D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.62462 -0.57048 -0.24264 0.18850 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00031347 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27144 -0.00000 0.00001 -0.00001 -0.00001 3.27144 R2 3.23495 0.00000 0.00000 0.00001 0.00001 3.23496 R3 2.56204 0.00000 0.00001 0.00000 0.00001 2.56205 R4 2.53995 -0.00001 -0.00001 -0.00001 -0.00002 2.53993 R5 2.65517 -0.00000 0.00001 -0.00000 0.00001 2.65517 R6 1.83793 0.00000 -0.00000 0.00001 0.00001 1.83794 R7 2.54865 -0.00000 0.00001 -0.00001 0.00000 2.54865 R8 2.53707 0.00001 0.00001 0.00000 0.00001 2.53709 R9 2.72586 -0.00001 -0.00001 -0.00001 -0.00003 2.72583 R10 2.49241 0.00000 0.00001 -0.00000 0.00001 2.49242 R11 2.56235 -0.00000 -0.00001 0.00000 -0.00001 2.56234 R12 2.49192 -0.00001 -0.00001 -0.00000 -0.00001 2.49191 R13 2.45953 0.00000 -0.00000 0.00001 0.00000 2.45953 R14 2.60093 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03607 R17 2.03570 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92500 -0.00000 0.00001 -0.00002 -0.00001 2.92499 R19 2.05280 -0.00000 -0.00001 0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94842 -0.00000 -0.00003 -0.00000 -0.00003 2.94839 R22 2.86641 0.00000 0.00003 -0.00002 0.00001 2.86642 R23 2.88946 0.00001 0.00003 0.00000 0.00003 2.88949 R24 2.83391 0.00001 0.00002 -0.00000 0.00002 2.83392 R25 2.05906 -0.00000 -0.00000 0.00001 0.00000 2.05906 R26 2.05670 0.00000 0.00001 -0.00000 0.00001 2.05671 R27 2.05670 -0.00000 -0.00001 0.00000 -0.00001 2.05669 R28 2.05700 0.00000 0.00001 -0.00001 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77039 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69667 -0.00000 -0.00001 0.00000 -0.00001 2.69666 R33 2.64353 0.00000 0.00001 -0.00001 0.00001 2.64353 R34 2.64237 0.00000 0.00002 -0.00002 0.00000 2.64237 R35 2.60987 -0.00000 -0.00001 0.00001 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64321 0.00000 0.00002 -0.00001 0.00001 2.64322 R38 2.04119 0.00000 0.00001 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00001 -0.00000 0.00000 2.64088 R40 2.61221 -0.00000 -0.00001 0.00001 -0.00000 2.61220 R41 2.04143 0.00000 0.00001 -0.00001 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00002 -0.00002 0.00000 2.62673 R45 2.61240 0.00001 0.00002 -0.00000 0.00001 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00001 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00001 0.00000 0.00001 2.62293 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04019 R50 2.60860 -0.00000 -0.00001 -0.00000 -0.00001 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00001 0.00001 1.56208 A2 1.85432 -0.00000 -0.00005 0.00002 -0.00002 1.85429 A3 1.91576 -0.00000 -0.00001 0.00000 -0.00001 1.91575 A4 2.12735 0.00000 0.00003 -0.00001 0.00002 2.12737 A5 2.23743 -0.00000 -0.00001 0.00000 -0.00000 2.23743 A6 1.78478 0.00000 0.00001 -0.00000 0.00001 1.78479 A7 1.78530 0.00000 0.00002 -0.00000 0.00002 1.78532 A8 1.95805 0.00000 -0.00000 0.00001 0.00001 1.95805 A9 2.01154 -0.00000 -0.00002 0.00000 -0.00001 2.01152 A10 2.12124 -0.00000 -0.00000 -0.00001 -0.00001 2.12124 A11 2.15037 0.00000 0.00002 0.00001 0.00002 2.15040 A12 1.92737 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13891 0.00000 0.00003 0.00000 0.00004 2.13895 A14 2.21683 -0.00000 -0.00003 -0.00000 -0.00004 2.21679 A15 1.97139 -0.00001 0.00001 -0.00004 -0.00003 1.97136 A16 1.87804 0.00000 0.00001 0.00000 0.00001 1.87805 A17 1.88552 0.00000 0.00001 0.00003 0.00003 1.88555 A18 1.93277 -0.00000 -0.00001 -0.00001 -0.00001 1.93276 A19 1.89599 0.00000 -0.00002 0.00001 -0.00001 1.89598 A20 1.89845 -0.00000 0.00000 0.00001 0.00001 1.89846 A21 1.91359 -0.00000 -0.00001 0.00001 -0.00001 1.91358 A22 1.92776 0.00000 0.00000 0.00006 0.00006 1.92782 A23 1.86737 0.00000 -0.00005 0.00004 -0.00000 1.86737 A24 1.90082 0.00000 0.00001 0.00000 0.00001 1.90082 A25 1.93959 -0.00001 0.00004 -0.00008 -0.00005 1.93955 A26 1.91477 -0.00000 0.00001 -0.00002 -0.00001 1.91476 A27 1.94186 -0.00000 -0.00001 0.00001 0.00000 1.94186 A28 1.91647 0.00001 0.00005 0.00001 0.00006 1.91653 A29 1.87956 -0.00000 0.00002 -0.00002 -0.00000 1.87956 A30 1.91615 -0.00000 -0.00004 -0.00001 -0.00005 1.91610 A31 1.91166 0.00000 -0.00001 -0.00001 -0.00001 1.91165 A32 1.89729 -0.00000 -0.00001 0.00001 0.00000 1.89730 A33 1.91846 -0.00000 -0.00004 -0.00000 -0.00004 1.91842 A34 1.92615 0.00000 0.00001 -0.00000 0.00001 1.92617 A35 1.92875 0.00000 0.00003 -0.00002 0.00002 1.92876 A36 1.89858 0.00000 0.00000 0.00001 0.00001 1.89859 A37 1.89716 0.00000 -0.00001 0.00001 -0.00001 1.89716 A38 1.89410 -0.00000 0.00000 0.00000 0.00001 1.89411 A39 1.98587 -0.00000 0.00000 -0.00001 -0.00001 1.98586 A40 2.15093 0.00001 0.00001 0.00001 0.00002 2.15095 A41 2.14634 -0.00000 -0.00001 0.00000 -0.00001 2.14633 A42 1.92943 -0.00000 -0.00000 -0.00000 -0.00001 1.92943 A43 2.10524 0.00000 0.00000 0.00000 0.00001 2.10524 A44 2.24839 0.00000 0.00000 -0.00000 0.00000 2.24839 A45 1.98930 0.00000 0.00001 -0.00001 -0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 0.00000 2.08564 A47 2.20823 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11562 -0.00000 -0.00002 0.00001 -0.00001 2.11561 A49 2.09200 0.00000 0.00001 -0.00001 0.00001 2.09200 A50 2.07557 0.00000 0.00001 -0.00000 0.00000 2.07557 A51 2.10834 0.00000 -0.00000 0.00000 0.00000 2.10834 A52 2.09872 -0.00000 0.00001 -0.00002 -0.00001 2.09871 A53 2.07604 0.00000 -0.00000 0.00001 0.00001 2.07605 A54 2.08995 -0.00000 -0.00000 -0.00000 -0.00000 2.08995 A55 2.09983 0.00000 -0.00000 0.00001 0.00001 2.09984 A56 2.09338 0.00000 0.00001 -0.00001 -0.00000 2.09338 A57 2.09377 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 -0.00001 0.00001 0.00000 2.09497 A59 2.09445 0.00000 0.00001 -0.00001 0.00000 2.09445 A60 2.08975 0.00000 -0.00000 0.00001 0.00000 2.08975 A61 2.09335 -0.00000 0.00001 -0.00001 -0.00000 2.09335 A62 2.10008 -0.00000 -0.00001 0.00000 -0.00000 2.10008 A63 2.10830 -0.00000 -0.00001 -0.00000 -0.00001 2.10829 A64 2.08216 0.00000 0.00002 -0.00001 0.00001 2.08217 A65 2.09270 -0.00000 -0.00002 0.00001 -0.00000 2.09270 A66 2.10368 0.00001 -0.00004 0.00004 -0.00000 2.10368 A67 2.13467 -0.00001 0.00005 -0.00005 -0.00001 2.13467 A68 2.04481 0.00000 -0.00001 0.00001 0.00001 2.04482 A69 2.08938 -0.00000 0.00001 -0.00001 -0.00000 2.08938 A70 2.09045 -0.00000 -0.00002 0.00000 -0.00002 2.09044 A71 2.10335 0.00000 0.00002 0.00000 0.00002 2.10337 A72 2.06837 0.00000 0.00001 -0.00000 0.00000 2.06837 A73 2.07458 0.00000 -0.00000 0.00001 0.00001 2.07459 A74 2.14023 -0.00000 -0.00001 -0.00001 -0.00001 2.14022 A75 2.06260 0.00000 0.00000 0.00001 0.00001 2.06261 A76 2.09995 -0.00000 -0.00001 -0.00001 -0.00001 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00001 -0.00001 2.07783 A79 2.12173 0.00000 -0.00000 0.00000 0.00000 2.12174 A80 2.08361 0.00000 -0.00000 0.00000 0.00000 2.08362 A81 2.07383 -0.00001 0.00001 -0.00002 -0.00001 2.07382 A82 2.05767 0.00000 -0.00002 0.00003 0.00001 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14137 0.00001 -0.00004 0.00013 0.00009 3.14146 A85 3.14151 -0.00000 0.00004 -0.00008 -0.00004 3.14147 D1 0.00051 0.00000 0.00003 -0.00002 0.00001 0.00052 D2 3.13302 0.00000 -0.00006 0.00001 -0.00005 3.13297 D3 0.00535 -0.00000 -0.00003 0.00003 0.00001 0.00536 D4 -3.12093 -0.00000 -0.00005 0.00000 -0.00005 -3.12098 D5 1.24383 0.00000 -0.00003 0.00001 -0.00003 1.24381 D6 -0.85094 -0.00000 -0.00003 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-0.00010 -0.00028 3.09674 D61 -1.09207 -0.00000 -0.00020 -0.00009 -0.00029 -1.09236 D62 1.00304 -0.00000 -0.00016 -0.00010 -0.00026 1.00278 D63 2.29934 0.00000 0.00031 0.00010 0.00041 2.29975 D64 -0.85216 0.00000 0.00021 0.00013 0.00034 -0.85182 D65 -1.84361 0.00000 0.00031 0.00011 0.00042 -1.84320 D66 1.28806 0.00000 0.00021 0.00014 0.00035 1.28841 D67 0.24723 0.00000 0.00027 0.00010 0.00037 0.24760 D68 -2.90428 -0.00000 0.00017 0.00013 0.00030 -2.90398 D69 -0.01004 0.00000 0.00002 -0.00004 -0.00003 -0.01006 D70 3.13958 0.00000 0.00003 -0.00005 -0.00002 3.13956 D71 3.11464 0.00000 0.00004 -0.00001 0.00003 3.11468 D72 -0.01893 0.00000 0.00005 -0.00001 0.00004 -0.01889 D73 2.95051 -0.00000 0.00007 -0.00022 -0.00016 2.95035 D74 -0.18993 -0.00000 0.00006 -0.00019 -0.00013 -0.19006 D75 -0.19950 -0.00000 0.00006 -0.00022 -0.00016 -0.19966 D76 2.94324 -0.00000 0.00005 -0.00019 -0.00014 2.94310 D77 3.13783 0.00000 0.00000 0.00001 0.00002 3.13785 D78 -0.01746 0.00000 0.00002 -0.00001 0.00001 -0.01745 D79 -0.00490 -0.00000 0.00002 -0.00002 -0.00000 -0.00490 D80 3.12299 -0.00000 0.00003 -0.00004 -0.00001 3.12298 D81 -3.14054 -0.00000 -0.00000 -0.00002 -0.00002 -3.14056 D82 -0.00585 -0.00000 -0.00001 -0.00001 -0.00002 -0.00587 D83 0.00218 -0.00000 -0.00001 0.00002 0.00000 0.00218 D84 3.13686 0.00000 -0.00002 0.00003 0.00001 3.13687 D85 0.00444 0.00000 -0.00001 0.00001 0.00001 0.00444 D86 3.13881 -0.00000 0.00000 -0.00001 -0.00001 3.13881 D87 -3.12363 0.00000 -0.00002 0.00004 0.00001 -3.12361 D88 0.01075 -0.00000 -0.00001 0.00001 0.00000 0.01075 D89 3.13789 -0.00000 0.00001 -0.00002 -0.00001 3.13787 D90 -0.00123 -0.00000 -0.00000 -0.00000 -0.00000 -0.00124 D91 0.00348 0.00000 -0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 -0.00001 0.00002 0.00001 -3.13563 D93 -3.14056 0.00000 -0.00001 0.00002 0.00001 -3.14055 D94 0.00356 0.00000 -0.00000 0.00001 0.00000 0.00356 D95 -0.00144 0.00000 0.00000 -0.00000 0.00000 -0.00144 D96 -3.14051 -0.00000 0.00001 -0.00001 -0.00001 -3.14052 D97 0.00095 0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13370 -0.00000 0.00001 -0.00002 -0.00000 -3.13370 D99 3.14000 0.00000 0.00000 0.00001 0.00001 3.14001 D100 0.00536 0.00000 0.00001 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00001 -0.00000 -0.00001 3.13375 D102 -0.00913 -0.00000 -0.00002 0.00000 -0.00002 -0.00915 D103 -0.00148 -0.00000 0.00001 -0.00002 -0.00001 -0.00149 D104 3.13882 -0.00000 -0.00000 -0.00002 -0.00002 3.13879 D105 0.02869 -0.00000 0.00005 -0.00009 -0.00004 0.02864 D106 -3.13392 -0.00000 -0.00001 0.00002 0.00000 -3.13392 D107 -3.11938 -0.00000 0.00003 -0.00008 -0.00005 -3.11942 D108 0.00120 -0.00000 -0.00003 0.00003 -0.00000 0.00120 D109 3.14131 0.00000 0.00001 -0.00000 0.00001 3.14132 D110 -0.00131 0.00000 0.00002 -0.00001 0.00001 -0.00130 D111 0.00102 0.00000 0.00003 -0.00000 0.00002 0.00104 D112 3.14159 0.00000 0.00003 -0.00001 0.00002 -3.14158 D113 -3.13826 -0.00000 -0.00002 0.00001 -0.00000 -3.13826 D114 -0.00097 -0.00000 -0.00001 -0.00000 -0.00001 -0.00098 D115 0.00436 -0.00000 -0.00003 0.00002 -0.00000 0.00436 D116 -3.14154 -0.00000 -0.00002 0.00001 -0.00001 -3.14155 D117 -0.00452 -0.00000 0.00000 -0.00001 -0.00001 -0.00453 D118 3.13424 0.00000 0.00000 0.00001 0.00001 3.13424 D119 3.14143 -0.00000 -0.00001 0.00001 0.00000 3.14143 D120 -0.00299 0.00000 -0.00001 0.00002 0.00002 -0.00298 D121 3.12262 0.00000 -0.00003 0.00009 0.00005 3.12267 D122 0.00186 0.00000 0.00003 -0.00002 0.00001 0.00186 D123 -0.01620 0.00000 -0.00004 0.00007 0.00004 -0.01616 D124 -3.13697 -0.00000 0.00003 -0.00003 -0.00001 -3.13697 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001556 0.000006 NO RMS Displacement 0.000313 0.000004 NO Predicted change in Energy=-6.240257D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902549 8.103368 6.707007 2 9 0 -1.698121 11.030805 3.033232 3 9 0 2.321110 9.169746 -0.074242 4 8 0 1.177276 8.315425 4.492325 5 7 0 1.079619 11.286618 4.980879 6 7 0 2.365307 11.070243 5.326051 7 7 0 2.158918 13.024783 4.211993 8 7 0 -0.480554 7.326252 6.511716 9 7 0 3.577122 4.015041 12.028499 10 6 0 2.968387 12.139881 4.844651 11 6 0 0.977524 12.448175 4.315409 12 6 0 0.046764 10.313838 5.240812 13 6 0 0.063389 9.133659 4.239464 14 6 0 -1.258178 8.319227 4.395839 15 6 0 -1.262460 7.089522 3.487100 16 6 0 -1.427932 7.895373 5.824291 17 6 0 -2.170476 7.375036 8.072328 18 6 0 -0.877193 7.027905 7.795463 19 6 0 2.820802 4.525193 11.312985 20 6 0 0.069122 6.385368 8.712459 21 6 0 -0.209347 6.270722 10.078557 22 6 0 0.686406 5.659816 10.934018 23 6 0 1.889863 5.153250 10.432494 24 6 0 2.181424 5.264959 9.070326 25 6 0 1.275748 5.875611 8.223177 26 6 0 0.192668 9.629685 2.811858 27 6 0 1.221281 9.171666 1.994999 28 6 0 1.317635 9.627980 0.693611 29 6 0 0.423959 10.533368 0.153324 30 6 0 -0.604433 11.000310 0.960106 31 6 0 -0.698064 10.542393 2.258978 32 1 0 4.029052 12.289198 4.961135 33 1 0 0.037898 12.824087 3.946298 34 1 0 0.991814 7.854115 5.328230 35 1 0 -2.085226 8.974987 4.125245 36 1 0 -2.727261 7.232505 8.982098 37 1 0 -1.127566 6.672452 10.482498 38 1 0 0.464525 5.577866 11.987952 39 1 0 3.110747 4.872478 8.683911 40 1 0 1.494951 5.956870 7.169142 41 1 0 1.937653 8.464826 2.381706 42 1 0 0.534440 10.864783 -0.868217 43 1 0 -1.329012 11.713483 0.596240 44 1 0 -0.907667 10.831625 5.209307 45 1 0 0.198871 9.921045 6.243261 46 1 0 -0.412080 6.452101 3.721792 47 1 0 -2.178015 6.518074 3.627529 48 1 0 -1.197497 7.387299 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849450 0.000000 3 F 8.626072 5.410559 0.000000 4 O 4.647016 4.215465 4.784532 0.000000 5 N 5.382403 3.402148 5.619314 3.012674 0.000000 6 N 6.201587 4.665835 5.725121 3.113766 1.348686 7 N 7.487581 4.499130 5.767098 4.818740 2.185702 8 N 2.551099 5.225518 7.390712 2.793708 4.523505 9 N 9.328388 12.568372 13.214571 9.002582 10.429875 10 C 7.364081 5.127142 5.782402 4.237768 2.077032 11 C 6.296988 3.288160 5.641131 4.141355 1.342569 12 C 3.966655 2.903803 5.893335 2.414942 1.442448 13 C 3.993377 2.856060 4.868949 1.405058 2.493521 14 C 2.844653 3.066416 5.789327 2.437367 3.822692 15 C 3.753076 3.991179 5.463740 2.909575 5.033123 16 C 1.731169 4.206418 7.104367 2.955957 4.301127 17 C 1.711870 6.243417 9.474277 4.990811 5.951524 18 C 2.538390 6.275029 8.760644 4.097472 5.466958 19 C 8.171604 11.458533 12.308148 7.974237 9.425717 20 C 3.975448 7.546976 9.488431 4.771023 6.242438 21 C 4.688206 8.632001 10.857572 6.108152 7.266840 22 C 6.059633 9.846619 11.669346 6.984885 8.200937 23 C 6.749049 10.107837 11.256541 6.767034 8.245896 24 C 6.283997 9.205561 9.944344 5.592115 7.361923 25 C 4.971905 7.896547 8.988396 4.458885 6.311098 26 C 5.204056 2.363732 3.615436 2.349617 2.869975 27 C 6.352185 3.613479 2.343370 2.640402 3.661771 28 C 7.503021 4.066513 1.344075 4.021532 4.603086 29 C 7.740886 3.611722 2.347431 4.930891 4.929764 30 C 6.833775 2.344127 3.602727 4.781178 4.368595 31 C 5.531145 1.355776 4.055057 3.669349 3.335082 32 H 8.283498 6.172591 6.164663 4.913582 3.115239 33 H 6.209101 2.657689 5.893387 4.682346 2.125877 34 H 4.138746 4.753329 5.717046 0.972595 3.451150 35 H 2.844861 2.359816 6.090107 3.348684 4.011482 36 H 2.442369 7.132687 10.547808 6.047826 6.851126 37 H 4.410489 8.649413 11.383084 6.625242 7.511990 38 H 6.753053 10.705073 12.721832 8.011658 9.059098 39 H 7.106794 9.642633 9.787506 5.758610 7.679786 40 H 4.915184 7.283288 7.966914 3.581766 5.776435 41 H 6.501264 4.497509 2.583724 2.248378 3.931213 42 H 8.764835 4.498133 2.587613 5.970584 5.889575 43 H 7.269830 2.557581 4.499281 5.745237 5.020835 44 H 3.696762 2.323745 6.411141 3.345491 2.051464 45 H 3.624613 3.890300 6.706653 2.569255 2.057696 46 H 4.223817 4.805471 5.409786 2.567440 5.213733 47 H 3.538544 4.576924 6.401296 3.903372 5.931504 48 H 4.648571 3.724940 4.678652 3.271742 5.180274 6 7 8 9 10 6 N 0.000000 7 N 2.259192 0.000000 8 N 4.849968 6.687959 0.000000 9 N 9.806486 12.011849 7.606822 0.000000 10 C 1.318931 1.355931 6.151855 10.862378 0.000000 11 C 2.201371 1.318660 5.760543 11.720384 2.082949 12 C 2.440298 3.587323 3.289214 9.910145 3.468034 13 C 3.198414 4.419597 2.953934 9.960704 4.224054 14 C 4.643600 5.818299 2.463257 10.008179 5.715127 15 C 5.691096 6.889022 3.133006 10.287346 6.726748 16 C 4.971589 6.463424 1.301529 8.865649 6.188955 17 C 6.462965 8.097252 2.300810 7.744401 7.715540 18 C 5.740409 7.617203 1.376350 6.843746 7.044720 19 C 8.881921 11.095279 6.465065 1.159411 9.992227 20 C 6.219990 8.288744 2.455743 5.377791 7.515324 21 C 7.228454 9.254328 3.729618 4.819514 8.481674 22 C 7.971243 10.079517 4.867808 3.501345 9.180363 23 C 7.830236 10.036337 5.070830 2.586425 9.011116 24 C 6.910479 9.155259 4.228656 3.501579 8.108032 25 C 6.046873 8.245014 2.849220 4.820634 7.315774 26 C 3.621703 4.165718 4.409987 11.310403 4.258866 27 C 4.001162 4.543207 5.167449 11.524405 4.470257 28 C 4.963592 4.962362 6.510129 12.848737 5.125014 29 C 5.551052 5.068533 7.178641 13.908659 5.573468 30 C 5.280693 4.723279 6.658410 13.740040 5.399384 31 C 4.366898 4.258975 5.336352 12.503083 4.762408 32 H 2.094533 2.144691 6.882709 10.890985 1.077439 33 H 3.224364 2.146998 6.089035 12.467853 3.140532 34 H 3.497137 5.417004 1.961414 8.143458 4.744310 35 H 5.063524 5.866953 3.314898 10.914425 6.006089 36 H 7.350453 8.954281 3.340549 7.705704 8.581446 37 H 7.624281 9.511694 4.075928 5.620146 8.857478 38 H 8.840820 10.899224 5.825735 3.483149 10.017790 39 H 7.088243 9.346877 4.861777 3.484103 8.220421 40 H 5.504641 7.690317 2.491994 5.632005 6.767857 41 H 3.954776 4.918548 4.919457 10.749374 4.542526 42 H 6.462449 5.754395 8.247111 14.916507 6.339309 43 H 6.035964 5.192190 7.413537 14.629856 6.057925 44 H 3.283736 3.899810 3.763819 10.633933 4.107104 45 H 2.618277 4.195358 2.695670 8.930981 3.814389 46 H 5.622700 7.074636 2.924467 9.531756 6.711125 47 H 6.651991 7.841419 3.442828 10.486328 7.718261 48 H 5.880025 6.795527 4.132716 11.227990 6.761196 11 12 13 14 15 11 C 0.000000 12 C 2.505610 0.000000 13 C 3.439103 1.547836 0.000000 14 C 4.696067 2.528898 1.560223 0.000000 15 C 5.866753 3.896894 2.549985 1.529052 0.000000 16 C 5.365720 2.892084 2.503811 1.499648 2.477749 17 C 7.054154 4.644372 4.772186 3.903890 4.682983 18 C 6.702991 4.263484 4.238399 3.656516 4.325994 19 C 10.730209 8.836005 8.881216 8.881424 9.192024 20 C 7.544327 5.242681 5.249840 4.912713 5.438136 21 C 8.531322 6.310004 6.508902 6.131045 6.725087 22 C 9.485386 7.381169 7.567879 7.321315 7.829350 23 C 9.563839 7.548659 7.585070 7.508314 7.869231 24 C 8.698115 6.686787 6.541417 6.558219 6.808948 25 C 7.652332 5.486599 5.287217 5.200054 5.508767 26 C 3.289461 2.527681 1.516843 2.516198 3.004293 27 C 4.022342 3.635842 2.525823 3.555053 3.568005 28 C 4.602891 4.771011 3.793489 4.696183 4.572115 29 C 4.614746 5.106173 4.334252 5.072567 5.081156 30 C 3.982080 4.384033 3.832044 4.406796 4.702442 31 C 3.266269 3.081938 2.546894 3.134066 3.707984 32 H 3.123149 4.454087 5.119054 6.635890 7.563697 33 H 1.077242 2.824393 3.702142 4.709104 5.898053 34 H 4.704403 2.636475 1.919536 2.479546 3.009338 35 H 4.634613 2.753614 2.157492 1.089610 2.153869 36 H 7.918752 5.584537 5.821916 4.936897 5.688682 37 H 8.707661 6.489531 6.815526 6.306849 7.009118 38 H 10.311752 8.253960 8.534848 8.253663 8.805229 39 H 9.001424 7.131011 6.870019 7.025322 7.144723 40 H 7.109751 4.979846 4.552403 4.566362 4.737473 41 H 4.530798 3.894714 2.722401 3.780379 3.654323 42 H 5.438147 6.153179 5.413602 6.115850 6.037403 43 H 4.437579 5.042203 4.676254 5.095384 5.453669 44 H 2.639362 1.086294 2.183262 2.663970 4.134636 45 H 3.272507 1.087349 2.157206 2.846363 4.213008 46 H 6.183550 4.175041 2.772149 2.157865 1.088362 47 H 6.752534 4.686165 3.498520 2.163458 1.088354 48 H 5.818281 4.236211 2.805361 2.165453 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424003 0.000000 18 C 2.222911 1.367383 0.000000 19 C 7.715933 6.598206 5.684337 0.000000 20 C 3.586474 2.530812 1.466030 4.218380 0.000000 21 C 4.714151 3.015045 2.496369 3.708435 1.398897 22 C 5.964683 4.392382 3.763911 2.446760 2.417186 23 C 6.305754 5.195486 4.257330 1.427013 2.791368 24 C 5.521165 4.938366 3.753450 2.446545 2.417686 25 C 4.140529 3.761315 2.479087 3.709142 1.398283 26 C 3.835223 6.191966 5.722778 10.258269 6.734831 27 C 4.828119 7.187894 6.530291 10.534375 7.363097 28 C 6.071568 8.466884 7.874894 11.877249 8.739292 29 C 6.522912 8.911609 8.507853 12.898879 9.517910 30 C 5.829158 8.135035 7.910532 12.682330 9.047118 31 C 4.500098 6.781975 6.560212 11.426468 7.714716 32 H 7.058995 8.500745 7.732132 10.103744 8.037953 33 H 5.474280 7.182840 7.017777 11.440467 8.010891 34 H 2.470415 4.214222 3.203600 7.088315 3.802839 35 H 2.117631 4.259880 4.326775 9.774119 5.691210 36 H 3.478419 1.076107 2.207423 6.598756 2.934298 37 H 4.825417 2.718493 2.721982 4.570563 2.155811 38 H 6.851492 5.050264 4.634628 2.667535 3.396654 39 H 6.157509 5.876066 4.619401 2.667716 3.397224 40 H 3.756283 4.032654 2.677024 4.580286 2.144394 41 H 4.847971 7.102643 6.268721 9.801449 6.920548 42 H 7.580103 9.971372 9.579859 13.921191 10.586361 43 H 6.474586 8.684588 8.601604 13.555113 9.809006 44 H 3.044743 4.662573 4.599720 9.535589 5.744162 45 H 2.631610 3.929561 3.455069 7.854415 4.314485 46 H 2.745085 4.782356 4.140372 8.472940 5.014256 47 H 2.699137 4.526663 4.395878 9.382217 5.560912 48 H 3.427873 5.713674 5.374945 10.150400 6.474977 21 22 23 24 25 21 C 0.000000 22 C 1.381084 0.000000 23 C 2.404309 1.398730 0.000000 24 C 2.782782 2.421640 1.397494 0.000000 25 C 2.409160 2.782543 2.404168 1.382319 0.000000 26 C 8.015558 9.053901 8.999613 7.885074 6.674467 27 C 8.706669 9.619004 9.369418 8.139072 7.046784 28 C 10.083653 11.000486 10.732963 9.484272 8.412871 29 C 10.820420 11.834008 11.694267 10.505129 9.356430 30 C 10.279652 11.387100 11.407706 10.316536 9.085693 31 C 8.923667 10.050504 10.126529 9.085000 7.826012 32 H 8.965160 9.528763 9.243033 8.345005 7.704266 33 H 8.978436 10.028737 10.214806 9.380340 8.252593 34 H 5.149323 6.027693 5.844200 4.703422 3.517928 35 H 6.802492 8.064223 8.377852 7.511487 6.139652 36 H 2.909835 4.235146 5.267332 5.289065 4.294322 37 H 1.080593 2.125981 3.378662 3.863248 3.393436 38 H 2.140080 1.080150 2.152054 3.399734 3.862675 39 H 3.863049 3.400046 2.151031 1.080278 2.141442 40 H 3.386419 3.862159 3.383966 2.136465 1.079650 41 H 8.286448 9.087119 8.705401 7.418639 6.423779 42 H 11.894977 12.899904 12.734397 11.525850 10.396867 43 H 10.990524 12.148187 12.253559 11.212348 9.951668 44 H 6.708136 7.877880 8.206815 7.445651 6.197806 45 H 5.310460 6.356017 6.568180 5.796718 4.630903 46 H 6.362583 7.338296 7.212453 6.061549 4.841856 47 H 6.749267 7.894700 8.044745 7.085128 5.784567 48 H 7.780639 8.868235 8.852617 7.736571 6.467051 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398442 1.382431 0.000000 29 C 2.817435 2.425226 1.382134 0.000000 30 C 2.437820 2.783554 2.376690 1.387992 0.000000 31 C 1.390006 2.373281 2.711009 2.385958 1.380407 32 H 5.139089 5.138147 5.713635 6.260566 6.256089 33 H 3.393392 4.306756 4.736328 4.447819 3.557540 34 H 3.181731 3.591522 4.973173 5.854956 5.614896 35 H 2.709689 3.938225 4.876676 4.949820 4.038909 36 H 7.234938 8.256567 9.528825 9.938468 9.113458 37 H 8.326281 9.154278 10.513632 11.135786 10.472820 38 H 10.034532 10.646464 12.028855 12.830318 12.335273 39 H 8.101062 8.172799 9.469685 10.584678 10.536130 40 H 5.845634 6.097669 7.445870 8.444706 8.270177 41 H 2.141705 1.078126 2.141732 3.396443 3.861584 42 H 3.896823 3.396528 2.140651 1.079624 2.158278 43 H 3.400983 3.862816 3.370986 2.159110 1.079828 44 H 2.898820 4.197578 5.176122 5.236903 4.263345 45 H 3.443756 4.433354 5.668874 6.124781 5.451774 46 H 3.360170 3.611885 4.716778 5.485404 5.324482 47 H 3.995946 4.611065 5.522586 5.912948 5.448096 48 H 2.664125 3.038811 3.795237 4.214909 3.949929 31 32 33 34 35 31 C 0.000000 32 H 5.718270 0.000000 33 H 2.931692 4.152748 0.000000 34 H 4.416202 5.387907 5.245981 0.000000 35 H 2.804270 7.004792 4.399460 3.488797 0.000000 36 H 7.763591 9.348051 8.016931 5.250588 5.199758 37 H 9.098747 9.414032 9.051123 5.696892 6.828869 38 H 10.984128 10.350072 10.833186 7.057708 8.936656 39 H 9.377353 8.349256 9.752716 4.963932 8.038044 40 H 7.067252 7.169054 7.724532 2.691030 5.584981 41 H 3.358326 5.064902 5.006014 3.154296 4.414040 42 H 3.376737 6.944251 5.221588 6.904294 5.947154 43 H 2.129376 6.934884 3.784809 6.532433 4.530462 44 H 2.971873 5.153378 2.541493 3.533800 2.451314 45 H 4.130990 4.682124 3.705349 2.395463 3.255475 46 H 4.353401 7.438503 6.391798 2.552881 3.054037 47 H 4.500926 8.579747 6.691613 3.837343 2.508536 48 H 3.199624 7.595450 5.774722 3.652482 2.478250 36 37 38 39 40 36 H 0.000000 37 H 2.263599 0.000000 38 H 4.686201 2.449340 0.000000 39 H 6.304045 4.943493 4.291474 0.000000 40 H 4.768766 4.285789 4.942302 2.466014 0.000000 41 H 8.175892 8.844829 10.138274 7.348394 5.422672 42 H 10.993674 12.213789 13.900988 11.566686 9.466221 43 H 9.610249 11.099129 13.062682 11.485696 9.182396 44 H 5.522549 6.719644 8.685328 7.983230 5.777263 45 H 4.826150 5.503082 7.206611 6.318530 4.272208 46 H 5.799993 6.802031 8.358356 6.287141 3.970673 47 H 5.429871 6.936705 8.818371 7.499732 5.133094 48 H 6.718292 8.072395 9.856939 7.990321 5.624956 41 42 43 44 45 41 H 0.000000 42 H 4.276775 0.000000 43 H 4.940927 2.517415 0.000000 44 H 4.657565 6.246364 4.715463 0.000000 45 H 4.478342 7.181670 6.118506 1.767101 0.000000 46 H 3.371666 6.437068 6.188051 4.651724 4.331817 47 H 4.720237 6.816379 6.074684 4.766815 4.906308 48 H 3.315702 5.104002 4.705362 4.427720 4.776859 46 47 48 46 H 0.000000 47 H 1.769679 0.000000 48 H 1.768907 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389077 0.0704151 0.0657443 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6504589160 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6106068821 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000379 -0.000139 0.000098 Rot= 1.000000 0.000003 0.000003 -0.000010 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2723 401. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3094 1484. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972800 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 0.000000425 0.000003333 0.000001175 2 9 0.000003386 0.000005178 0.000001761 3 9 -0.000006220 -0.000000832 0.000001474 4 8 -0.000006826 -0.000000860 -0.000001462 5 7 0.000009867 -0.000009208 -0.000002236 6 7 0.000002211 -0.000002100 0.000000879 7 7 0.000003992 -0.000003870 -0.000002913 8 7 0.000003689 0.000000519 0.000002843 9 7 -0.000001821 -0.000008316 -0.000002425 10 6 0.000004814 -0.000004794 -0.000000920 11 6 0.000007704 0.000006037 0.000004473 12 6 0.000005395 0.000005293 0.000003172 13 6 0.000006028 -0.000008155 0.000003638 14 6 -0.000000454 0.000003977 0.000002893 15 6 -0.000004440 0.000001359 -0.000002301 16 6 -0.000004850 0.000007865 0.000001244 17 6 0.000001495 0.000005129 0.000003348 18 6 -0.000003585 0.000000741 -0.000002107 19 6 -0.000006753 -0.000004233 -0.000003835 20 6 -0.000001636 -0.000000574 -0.000000248 21 6 -0.000000879 0.000000439 0.000000964 22 6 -0.000002690 -0.000001535 0.000000442 23 6 -0.000000458 -0.000004741 -0.000002781 24 6 -0.000002820 -0.000004129 -0.000002445 25 6 -0.000002525 -0.000003055 -0.000001644 26 6 -0.000001686 0.000003234 -0.000001585 27 6 -0.000002625 0.000000299 -0.000001055 28 6 0.000004595 -0.000003267 -0.000006119 29 6 -0.000001758 0.000001995 0.000003141 30 6 0.000000878 0.000003279 0.000000904 31 6 0.000001911 0.000000176 -0.000000464 32 1 0.000006362 -0.000007749 -0.000001935 33 1 0.000005851 0.000000215 0.000000124 34 1 -0.000001647 -0.000000178 0.000000339 35 1 0.000001309 0.000005103 0.000001141 36 1 -0.000000457 0.000005099 0.000001735 37 1 0.000000038 0.000001429 0.000000158 38 1 -0.000000876 -0.000001709 -0.000001011 39 1 -0.000004538 -0.000005913 -0.000002835 40 1 -0.000003611 -0.000002790 -0.000001424 41 1 -0.000002635 -0.000002359 -0.000000844 42 1 0.000000070 0.000001148 -0.000000138 43 1 0.000002882 0.000004059 0.000001544 44 1 0.000005023 0.000001299 0.000001210 45 1 0.000001455 0.000001458 0.000001265 46 1 -0.000004460 0.000002185 0.000000256 47 1 -0.000004416 0.000005476 0.000001700 48 1 -0.000004712 0.000004041 0.000000907 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009867 RMS 0.000003544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005802 RMS 0.000001204 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 DE= -7.49D-09 DEPred=-6.24D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.42D-03 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00235 0.00262 0.00355 0.00544 0.00790 Eigenvalues --- 0.01041 0.01198 0.01359 0.01677 0.01747 Eigenvalues --- 0.01846 0.01897 0.01934 0.02115 0.02122 Eigenvalues --- 0.02183 0.02192 0.02225 0.02228 0.02237 Eigenvalues --- 0.02246 0.02256 0.02262 0.02268 0.02282 Eigenvalues --- 0.02297 0.02303 0.02314 0.02318 0.02359 Eigenvalues --- 0.02447 0.02511 0.02620 0.02817 0.03784 Eigenvalues --- 0.04328 0.04651 0.04994 0.05364 0.05485 Eigenvalues --- 0.05625 0.05699 0.05937 0.06400 0.07170 Eigenvalues --- 0.07586 0.08137 0.08321 0.09624 0.12739 Eigenvalues --- 0.15418 0.15671 0.15862 0.15975 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16006 Eigenvalues --- 0.16028 0.16122 0.16161 0.16251 0.16926 Eigenvalues --- 0.19121 0.19447 0.20841 0.22018 0.22305 Eigenvalues --- 0.22539 0.22949 0.23169 0.23564 0.23844 Eigenvalues --- 0.23951 0.24545 0.24741 0.24989 0.25018 Eigenvalues --- 0.25042 0.25338 0.25751 0.25852 0.26991 Eigenvalues --- 0.29424 0.29836 0.30469 0.30964 0.31317 Eigenvalues --- 0.33489 0.34217 0.34655 0.34942 0.35007 Eigenvalues --- 0.35050 0.35123 0.35332 0.35832 0.35948 Eigenvalues --- 0.35964 0.35995 0.36029 0.36030 0.36176 Eigenvalues --- 0.36342 0.36455 0.36502 0.36757 0.38288 Eigenvalues --- 0.39192 0.40386 0.41284 0.42176 0.42925 Eigenvalues --- 0.43486 0.44125 0.46097 0.46156 0.46837 Eigenvalues --- 0.47245 0.47477 0.47675 0.47861 0.48298 Eigenvalues --- 0.48855 0.49429 0.50069 0.52291 0.52964 Eigenvalues --- 0.53507 0.53849 0.54575 0.56436 0.60213 Eigenvalues --- 0.64427 0.67598 1.28717 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-1.54001327D-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: 1.18262 -0.09805 -0.08457 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00011485 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27144 -0.00000 0.00000 -0.00001 -0.00001 3.27143 R2 3.23496 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53993 -0.00000 -0.00000 -0.00001 -0.00001 2.53992 R5 2.65517 -0.00001 0.00000 -0.00001 -0.00001 2.65516 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54865 -0.00000 0.00000 -0.00001 -0.00001 2.54864 R8 2.53709 0.00000 0.00000 0.00001 0.00001 2.53709 R9 2.72583 -0.00000 -0.00001 -0.00001 -0.00001 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49191 -0.00000 -0.00000 -0.00001 -0.00001 2.49190 R13 2.45953 0.00000 -0.00000 0.00001 0.00001 2.45954 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03607 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92499 0.00000 -0.00000 0.00001 0.00001 2.92500 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94839 -0.00000 -0.00001 -0.00001 -0.00002 2.94838 R22 2.86642 0.00001 0.00000 0.00002 0.00002 2.86644 R23 2.88949 0.00000 0.00001 0.00000 0.00001 2.88950 R24 2.83392 -0.00000 0.00001 -0.00000 0.00000 2.83393 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77039 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00001 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61185 R48 2.62293 -0.00000 0.00000 -0.00000 0.00000 2.62293 R49 2.04019 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85429 -0.00000 -0.00001 -0.00000 -0.00001 1.85428 A3 1.91575 0.00000 -0.00000 0.00000 0.00000 1.91575 A4 2.12737 0.00000 0.00000 0.00001 0.00002 2.12739 A5 2.23743 -0.00001 -0.00000 -0.00001 -0.00001 2.23741 A6 1.78479 -0.00000 0.00000 -0.00001 -0.00000 1.78479 A7 1.78532 -0.00000 0.00001 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00001 -0.00000 1.95805 A9 2.01152 0.00000 -0.00000 0.00001 0.00000 2.01152 A10 2.12124 -0.00000 -0.00000 -0.00001 -0.00001 2.12123 A11 2.15040 0.00000 0.00001 0.00000 0.00001 2.15040 A12 1.92736 0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00001 -0.00000 0.00001 2.13896 A14 2.21679 0.00000 -0.00001 0.00000 -0.00001 2.21679 A15 1.97136 0.00000 -0.00000 0.00001 0.00001 1.97136 A16 1.87805 -0.00000 0.00000 -0.00001 -0.00001 1.87804 A17 1.88555 0.00000 0.00000 0.00001 0.00002 1.88557 A18 1.93276 -0.00000 -0.00000 -0.00001 -0.00001 1.93275 A19 1.89598 0.00000 -0.00000 0.00001 0.00000 1.89599 A20 1.89846 -0.00000 0.00000 -0.00001 -0.00001 1.89845 A21 1.91358 0.00000 -0.00000 0.00001 0.00000 1.91359 A22 1.92782 -0.00000 0.00001 -0.00001 0.00000 1.92782 A23 1.86737 0.00000 -0.00001 0.00002 0.00001 1.86738 A24 1.90082 0.00000 0.00000 -0.00001 -0.00001 1.90082 A25 1.93955 -0.00000 -0.00000 0.00000 -0.00000 1.93955 A26 1.91476 -0.00000 0.00000 -0.00001 -0.00001 1.91475 A27 1.94186 -0.00000 0.00000 -0.00001 -0.00001 1.94186 A28 1.91653 0.00000 0.00002 -0.00000 0.00002 1.91654 A29 1.87956 -0.00000 0.00000 -0.00001 -0.00001 1.87956 A30 1.91610 0.00000 -0.00002 0.00001 -0.00000 1.91609 A31 1.91165 0.00000 -0.00000 -0.00000 -0.00001 1.91164 A32 1.89730 -0.00000 -0.00000 0.00001 0.00001 1.89730 A33 1.91842 -0.00000 -0.00001 -0.00000 -0.00001 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92876 -0.00000 0.00001 -0.00000 0.00000 1.92877 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89716 0.00000 -0.00000 0.00000 0.00000 1.89716 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15095 0.00000 0.00000 0.00001 0.00001 2.15096 A41 2.14633 -0.00000 0.00000 -0.00001 -0.00001 2.14633 A42 1.92943 -0.00000 -0.00000 -0.00001 -0.00001 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24839 0.00000 0.00000 0.00000 0.00001 2.24840 A45 1.98930 0.00000 -0.00000 0.00001 0.00001 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08563 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11561 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07557 0.00000 0.00000 0.00000 0.00001 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09871 -0.00000 -0.00000 -0.00000 -0.00000 2.09871 A53 2.07605 0.00000 -0.00000 0.00001 0.00001 2.07606 A54 2.08995 -0.00000 -0.00000 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2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14022 -0.00000 -0.00000 -0.00001 -0.00001 2.14021 A75 2.06261 0.00000 0.00000 0.00000 0.00001 2.06262 A76 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12174 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14146 0.00000 0.00001 0.00001 0.00002 3.14148 A85 3.14147 -0.00000 0.00001 0.00000 0.00001 3.14148 D1 0.00052 0.00000 -0.00000 0.00002 0.00002 0.00054 D2 3.13297 -0.00000 -0.00003 -0.00001 -0.00004 3.13293 D3 0.00536 -0.00000 0.00001 -0.00004 -0.00003 0.00533 D4 -3.12098 -0.00000 -0.00001 0.00001 -0.00001 -3.12098 D5 1.24381 -0.00000 -0.00002 0.00001 -0.00001 1.24380 D6 -0.85101 -0.00000 -0.00003 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0.00436 -0.00000 -0.00000 -0.00001 -0.00001 0.00434 D116 -3.14155 -0.00000 -0.00000 -0.00001 -0.00001 -3.14156 D117 -0.00453 0.00000 -0.00000 0.00001 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 0.00000 3.13424 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00001 -0.00002 -0.00001 3.12266 D122 0.00186 0.00000 0.00000 0.00001 0.00001 0.00188 D123 -0.01616 -0.00000 0.00000 -0.00001 -0.00001 -0.01617 D124 -3.13697 0.00000 0.00000 0.00002 0.00002 -3.13696 Item Value Threshold Converged? Maximum Force 0.000006 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000679 0.000006 NO RMS Displacement 0.000115 0.000004 NO Predicted change in Energy=-1.880519D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902564 8.103302 6.707020 2 9 0 -1.698025 11.030863 3.033231 3 9 0 2.321124 9.169602 -0.074227 4 8 0 1.177305 8.315431 4.492394 5 7 0 1.079609 11.286706 4.980816 6 7 0 2.365337 11.070411 5.325874 7 7 0 2.158725 13.024948 4.211848 8 7 0 -0.480527 7.326307 6.511772 9 7 0 3.577082 4.014911 12.028474 10 6 0 2.968309 12.140082 4.844408 11 6 0 0.977372 12.448294 4.315412 12 6 0 0.046823 10.313884 5.240832 13 6 0 0.063440 9.133677 4.239508 14 6 0 -1.258139 8.319282 4.395892 15 6 0 -1.262454 7.089579 3.487140 16 6 0 -1.427912 7.895417 5.824341 17 6 0 -2.170496 7.374966 8.072342 18 6 0 -0.877198 7.027881 7.795490 19 6 0 2.820759 4.525090 11.312982 20 6 0 0.069108 6.385320 8.712476 21 6 0 -0.209350 6.270698 10.078579 22 6 0 0.686391 5.659770 10.934033 23 6 0 1.889829 5.153164 10.432496 24 6 0 2.181376 5.264847 9.070322 25 6 0 1.275709 5.875516 8.223179 26 6 0 0.192719 9.629674 2.811881 27 6 0 1.221309 9.171604 1.995022 28 6 0 1.317674 9.627884 0.693620 29 6 0 0.424028 10.533297 0.153327 30 6 0 -0.604348 11.000286 0.960103 31 6 0 -0.697992 10.542392 2.258980 32 1 0 4.028981 12.289443 4.960776 33 1 0 0.037686 12.824171 3.946414 34 1 0 0.991821 7.854152 5.328314 35 1 0 -2.085166 8.975065 4.125294 36 1 0 -2.727301 7.232380 8.982092 37 1 0 -1.127553 6.672464 10.482521 38 1 0 0.464523 5.577837 11.987971 39 1 0 3.110682 4.872330 8.683900 40 1 0 1.494899 5.956755 7.169139 41 1 0 1.937658 8.464751 2.381749 42 1 0 0.534520 10.864695 -0.868219 43 1 0 -1.328901 11.713479 0.596225 44 1 0 -0.907631 10.831626 5.209356 45 1 0 0.198985 9.921122 6.243286 46 1 0 -0.412009 6.452212 3.721747 47 1 0 -2.177960 6.518080 3.627665 48 1 0 -1.197614 7.387365 2.442156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849562 0.000000 3 F 8.626078 5.410559 0.000000 4 O 4.647031 4.215478 4.784554 0.000000 5 N 5.382522 3.402028 5.619337 3.012736 0.000000 6 N 6.201780 4.665692 5.725043 3.113844 1.348683 7 N 7.487665 4.498893 5.767192 4.818864 2.185701 8 N 2.551098 5.225541 7.390694 2.793682 4.523561 9 N 9.328377 12.568402 13.214523 9.002549 10.430045 10 C 7.364242 5.126929 5.782350 4.237873 2.077028 11 C 6.297034 3.287985 5.641313 4.141480 1.342573 12 C 3.966770 2.903800 5.893359 2.414946 1.442442 13 C 3.993428 2.856078 4.868956 1.405052 2.493526 14 C 2.844661 3.066433 5.789311 2.437358 3.822670 15 C 3.753028 3.991174 5.463686 2.909583 5.033110 16 C 1.731166 4.206457 7.104359 2.955951 4.301167 17 C 1.711871 6.243513 9.474279 4.990819 5.951674 18 C 2.538385 6.275088 8.760632 4.097463 5.467089 19 C 8.171591 11.458567 12.308113 7.974211 9.425889 20 C 3.975442 7.547029 9.488411 4.771008 6.242594 21 C 4.688202 8.632047 10.857550 6.108126 7.266975 22 C 6.059627 9.846662 11.669321 6.984858 8.201086 23 C 6.749038 10.107877 11.256510 6.767011 8.246066 24 C 6.283985 9.205605 9.944315 5.592105 7.362115 25 C 4.971893 7.896597 8.988372 4.458881 6.311287 26 C 5.204104 2.363735 3.615438 2.349631 2.869949 27 C 6.352206 3.613480 2.343371 2.640423 3.661790 28 C 7.503049 4.066519 1.344069 4.021557 4.603088 29 C 7.740929 3.611721 2.347428 4.930908 4.929712 30 C 6.833840 2.344125 3.602725 4.781194 4.368510 31 C 5.531216 1.355778 4.055055 3.669364 3.335005 32 H 8.283686 6.172361 6.164530 4.913676 3.115233 33 H 6.209076 2.657546 5.893684 4.682474 2.125885 34 H 4.138736 4.753332 5.717071 0.972596 3.451215 35 H 2.844894 2.359827 6.090091 3.348671 4.011409 36 H 2.442371 7.132800 10.547812 6.047838 6.851301 37 H 4.410484 8.649451 11.383058 6.625205 7.512094 38 H 6.753050 10.705114 12.721806 8.011626 9.059235 39 H 7.106782 9.642678 9.787478 5.758612 7.679994 40 H 4.915170 7.283342 7.966893 3.581785 5.776643 41 H 6.501259 4.497505 2.583733 2.248390 3.931263 42 H 8.764878 4.498131 2.587608 5.970602 5.889519 43 H 7.269911 2.557580 4.499277 5.745253 5.020727 44 H 3.696824 2.323776 6.411196 3.345480 2.051451 45 H 3.624793 3.890325 6.706655 2.569237 2.057705 46 H 4.223839 4.805407 5.409588 2.567373 5.213685 47 H 3.538419 4.576997 6.401276 3.903336 5.931490 48 H 4.648493 3.724897 4.678682 3.271853 5.180289 6 7 8 9 10 6 N 0.000000 7 N 2.259194 0.000000 8 N 4.850114 6.688035 0.000000 9 N 9.806796 12.012166 7.606808 0.000000 10 C 1.318932 1.355929 6.151992 10.862772 0.000000 11 C 2.201373 1.318656 5.760574 11.720570 2.082946 12 C 2.440302 3.587312 3.289225 9.910189 3.468030 13 C 3.198415 4.419613 2.953924 9.960694 4.224055 14 C 4.643615 5.818258 2.463256 10.008161 5.715115 15 C 5.691119 6.888997 3.133025 10.287326 6.726746 16 C 4.971699 6.463450 1.301532 8.865639 6.189040 17 C 6.463218 8.097399 2.300813 7.744391 7.715777 18 C 5.740652 7.617357 1.376349 6.843738 7.044956 19 C 8.882235 11.095584 6.465054 1.159412 9.992614 20 C 6.220275 8.288957 2.455738 5.377785 7.515624 21 C 7.228725 9.254523 3.729605 4.819516 8.481965 22 C 7.971533 10.079751 4.867796 3.501350 9.180693 23 C 7.830550 10.036620 5.070820 2.586423 9.011486 24 C 6.910811 9.155569 4.228655 3.501571 8.108420 25 C 6.047197 8.245293 2.849223 4.820627 7.316131 26 C 3.621623 4.165691 4.409983 11.310396 4.258781 27 C 4.001105 4.543274 5.167436 11.524379 4.470221 28 C 4.963492 4.962393 6.510121 12.848708 5.124917 29 C 5.550893 5.068441 7.178637 13.908638 5.573272 30 C 5.280521 4.723101 6.658414 13.740038 5.399152 31 C 4.366763 4.258828 5.336359 12.503090 4.762228 32 H 2.094528 2.144694 6.882875 10.891485 1.077439 33 H 3.224367 2.146992 6.089016 12.467962 3.140529 34 H 3.497267 5.417130 1.961378 8.143432 4.744456 35 H 5.063482 5.866827 3.314898 10.914414 6.006003 36 H 7.350740 8.954459 3.340554 7.705699 8.581722 37 H 7.624515 9.511836 4.075905 5.620155 8.857723 38 H 8.841097 10.899443 5.825721 3.483160 10.018108 39 H 7.088588 9.347227 4.861782 3.484088 8.220839 40 H 5.504977 7.690617 2.492010 5.631996 6.768223 41 H 3.954775 4.918692 4.919427 10.749329 4.542575 42 H 6.462275 5.754288 8.247107 14.916481 6.339089 43 H 6.035769 5.191938 7.413549 14.629864 6.057645 44 H 3.283735 3.899772 3.763770 10.633937 4.107086 45 H 2.618319 4.195362 2.695716 8.931028 3.814420 46 H 5.622690 7.074584 2.924548 9.531789 6.711095 47 H 6.652006 7.841393 3.442758 10.486179 7.718255 48 H 5.880075 6.795526 4.132762 11.228030 6.761216 11 12 13 14 15 11 C 0.000000 12 C 2.505600 0.000000 13 C 3.439145 1.547842 0.000000 14 C 4.696032 2.528890 1.560214 0.000000 15 C 5.866743 3.896894 2.549978 1.529058 0.000000 16 C 5.365719 2.892111 2.503820 1.499651 2.477752 17 C 7.054237 4.644480 4.772227 3.903898 4.682955 18 C 6.703077 4.263555 4.238417 3.656515 4.325980 19 C 10.730388 8.836054 8.881211 8.881410 9.192009 20 C 7.544452 5.242749 5.249851 4.912707 5.438122 21 C 8.531418 6.310052 6.508902 6.131035 6.725077 22 C 9.485508 7.381216 7.567877 7.321304 7.829340 23 C 9.564007 7.548713 7.585070 7.508302 7.869216 24 C 8.698316 6.686858 6.541426 6.558211 6.808930 25 C 7.652519 5.486680 5.287233 5.200048 5.508746 26 C 3.289514 2.527693 1.516854 2.516189 3.004261 27 C 4.022488 3.635864 2.525830 3.555037 3.567957 28 C 4.603031 4.771037 3.793503 4.696176 4.572068 29 C 4.614797 5.106186 4.334263 5.072563 5.081114 30 C 3.982042 4.384041 3.832058 4.406798 4.702408 31 C 3.266223 3.081948 2.546909 3.134066 3.707952 32 H 3.123147 4.454082 5.119043 6.635880 7.563694 33 H 1.077243 2.824384 3.702204 4.709057 5.898037 34 H 4.704500 2.636466 1.919524 2.479532 3.009360 35 H 4.634501 2.753587 2.157478 1.089609 2.153869 36 H 7.918855 5.584663 5.821965 4.936905 5.688644 37 H 8.707707 6.489561 6.815515 6.306832 7.009104 38 H 10.311855 8.253998 8.534843 8.253651 8.805222 39 H 9.001662 7.131090 6.870034 7.025318 7.144706 40 H 7.109970 4.979946 4.552433 4.566362 4.737447 41 H 4.530984 3.894728 2.722393 3.780351 3.654272 42 H 5.438192 6.153190 5.413614 6.115849 6.037364 43 H 4.437476 5.042208 4.676270 5.095394 5.453646 44 H 2.639315 1.086292 2.183259 2.663917 4.134591 45 H 3.272489 1.087350 2.157213 2.846395 4.213048 46 H 6.183512 4.175004 2.772072 2.157860 1.088363 47 H 6.752522 4.686160 3.498510 2.163463 1.088352 48 H 5.818303 4.236239 2.805412 2.165460 1.088519 16 17 18 19 20 16 C 0.000000 17 C 2.424007 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715924 6.598194 5.684330 0.000000 20 C 3.586472 2.530809 1.466029 4.218374 0.000000 21 C 4.714143 3.015043 2.496366 3.708431 1.398898 22 C 5.964675 4.392377 3.763907 2.446758 2.417184 23 C 6.305748 5.195476 4.257324 1.427011 2.791363 24 C 5.521164 4.938355 3.753447 2.446544 2.417683 25 C 4.140530 3.761306 2.479087 3.709140 1.398284 26 C 3.835232 6.192007 5.722797 10.258269 6.734844 27 C 4.828116 7.187911 6.530291 10.534359 7.363092 28 C 6.071571 8.466907 7.874899 11.877231 8.739289 29 C 6.522920 8.911644 8.507865 12.898867 9.517915 30 C 5.829175 8.135091 7.910559 12.682335 9.047139 31 C 4.500117 6.782037 6.560246 11.426481 7.714745 32 H 7.059100 8.501026 7.732414 10.104232 8.038316 33 H 5.474231 7.182840 7.017790 11.440567 8.010938 34 H 2.470395 4.214209 3.203578 7.088295 3.802817 35 H 2.117636 4.259905 4.326782 9.774111 5.691213 36 H 3.478423 1.076108 2.207426 6.598745 2.934298 37 H 4.825399 2.718493 2.721973 4.570563 2.155808 38 H 6.851483 5.050261 4.634624 2.667533 3.396653 39 H 6.157513 5.876055 4.619400 2.667716 3.397224 40 H 3.756291 4.032645 2.677027 4.580284 2.144397 41 H 4.847953 7.102634 6.268700 9.801414 6.920521 42 H 7.580113 9.971407 9.579871 13.921176 10.586364 43 H 6.474612 8.684659 8.601643 13.555128 9.809038 44 H 3.044705 4.662619 4.599727 9.535593 5.744171 45 H 2.631689 3.929732 3.455191 7.854468 4.314586 46 H 2.745141 4.782409 4.140432 8.472983 5.014312 47 H 2.699076 4.526529 4.395753 9.382073 5.560777 48 H 3.427875 5.713637 5.374949 10.150444 6.474997 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782784 2.421644 1.397495 0.000000 25 C 2.409165 2.782548 2.404167 1.382318 0.000000 26 C 8.015564 9.053905 8.999617 7.885084 6.674482 27 C 8.706660 9.618993 9.369405 8.139063 7.046779 28 C 10.083647 11.000477 10.732949 9.484261 8.412864 29 C 10.820422 11.834006 11.694260 10.505124 9.356430 30 C 10.279670 11.387115 11.407716 10.316548 9.085711 31 C 8.923691 10.050525 10.126547 9.085021 7.826039 32 H 8.965526 9.529180 9.243494 8.345476 7.704690 33 H 8.978445 10.028772 10.214893 9.380470 8.252710 34 H 5.149287 6.027660 5.844180 4.703421 3.517931 35 H 6.802491 8.064219 8.377847 7.511484 6.139653 36 H 2.909844 4.235147 5.267325 5.289053 4.294312 37 H 1.080593 2.125983 3.378664 3.863250 3.393438 38 H 2.140079 1.080150 2.152057 3.399739 3.862680 39 H 3.863052 3.400051 2.151032 1.080278 2.141442 40 H 3.386424 3.862164 3.383966 2.136465 1.079650 41 H 8.286417 9.087087 8.705368 7.418611 6.423754 42 H 11.894979 12.899901 12.734387 11.525842 10.396864 43 H 10.990554 12.148212 12.253578 11.212369 9.951694 44 H 6.708129 7.877876 8.206821 7.445673 6.197832 45 H 5.310536 6.356083 6.568246 5.796801 4.631007 46 H 6.362651 7.338359 7.212499 6.061579 4.841886 47 H 6.749142 7.894569 8.044603 7.084978 5.784416 48 H 7.780653 8.868260 8.852655 7.736617 6.467089 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382434 0.000000 29 C 2.817436 2.425223 1.382134 0.000000 30 C 2.437822 2.783552 2.376693 1.387993 0.000000 31 C 1.390007 2.373278 2.711012 2.385956 1.380405 32 H 5.138971 5.138058 5.713466 6.260295 6.255801 33 H 3.393525 4.306988 4.736591 4.448019 3.557642 34 H 3.181741 3.591542 4.973197 5.854971 5.614906 35 H 2.709673 3.938206 4.876667 4.949814 4.038908 36 H 7.234988 8.256589 9.528853 9.938512 9.113526 37 H 8.326280 9.154261 10.513621 11.135784 10.472833 38 H 10.034535 10.646451 12.028845 12.830316 12.335287 39 H 8.101076 8.172794 9.469674 10.584674 10.536144 40 H 5.845657 6.097671 7.445867 8.444709 8.270198 41 H 2.141698 1.078126 2.141737 3.396443 3.861581 42 H 3.896824 3.396525 2.140648 1.079625 2.158279 43 H 3.400985 3.862814 3.370987 2.159108 1.079828 44 H 2.898853 4.197619 5.176181 5.236959 4.263400 45 H 3.443766 4.433359 5.668884 6.124786 5.451785 46 H 3.360032 3.611703 4.716593 5.485238 5.324345 47 H 3.995953 4.611046 5.522586 5.912980 5.448147 48 H 2.664145 3.038852 3.795257 4.214896 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.718055 0.000000 33 H 2.931752 4.152745 0.000000 34 H 4.416209 5.388064 5.246056 0.000000 35 H 2.804263 7.004707 4.399332 3.488775 0.000000 36 H 7.763666 9.348381 8.016941 5.250578 5.199786 37 H 9.098763 9.414349 9.051076 5.696840 6.828860 38 H 10.984148 10.350483 10.833198 7.057669 8.936652 39 H 9.377376 8.349760 9.752889 4.963949 8.038044 40 H 7.067284 7.169476 7.724690 2.691067 5.584985 41 H 3.358320 5.064907 5.006258 3.154312 4.414010 42 H 3.376735 6.943943 5.221790 6.904311 5.947153 43 H 2.129377 6.934546 3.784834 6.532443 4.530472 44 H 2.971922 5.153364 2.541433 3.533755 2.451245 45 H 4.131009 4.682163 3.705312 2.395439 3.255497 46 H 4.353280 7.438471 6.391758 2.552887 3.054029 47 H 4.500965 8.579740 6.691597 3.837291 2.508589 48 H 3.199589 7.595466 5.774740 3.652591 2.478203 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686209 2.449345 0.000000 39 H 6.304031 4.943496 4.291478 0.000000 40 H 4.768753 4.285790 4.942307 2.466015 0.000000 41 H 8.175887 8.844791 10.138240 7.348372 5.422655 42 H 10.993717 12.213787 13.900985 11.566677 9.466220 43 H 9.610335 11.099154 13.062708 11.485717 9.182424 44 H 5.522618 6.719618 8.685317 7.983264 5.777307 45 H 4.826338 5.503144 7.206666 6.318613 4.272330 46 H 5.800041 6.802102 8.358427 6.287157 3.970679 47 H 5.429723 6.936588 8.818247 7.499582 5.132935 48 H 6.718239 8.072389 9.856961 7.990381 5.625002 41 42 43 44 45 41 H 0.000000 42 H 4.276777 0.000000 43 H 4.940925 2.517413 0.000000 44 H 4.657589 6.246424 4.715518 0.000000 45 H 4.478334 7.181673 6.118519 1.767096 0.000000 46 H 3.371475 6.436902 6.187932 4.651655 4.331837 47 H 4.720185 6.816420 6.074759 4.766777 4.906326 48 H 3.315772 5.103988 4.705311 4.427688 4.776924 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768910 1.766966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389070 0.0704138 0.0657439 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6451485531 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6052965891 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000036 -0.000015 -0.000001 Rot= 1.000000 0.000000 0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39291483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 2234 2102. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2374. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1362 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 5 cycles NFock= 5 Conv=0.44D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000135 0.000006089 0.000001590 2 9 0.000003000 0.000003371 0.000001729 3 9 -0.000003225 -0.000002199 -0.000000628 4 8 -0.000004129 -0.000001030 -0.000001741 5 7 0.000006848 0.000001288 0.000003352 6 7 0.000003678 -0.000005506 -0.000005866 7 7 0.000006793 -0.000000097 0.000001345 8 7 -0.000000188 0.000000254 0.000001284 9 7 -0.000002709 -0.000007443 -0.000002279 10 6 0.000006550 -0.000005923 0.000001120 11 6 0.000007085 -0.000001508 -0.000001923 12 6 0.000002767 0.000001808 0.000002315 13 6 0.000004494 -0.000001229 0.000001015 14 6 -0.000004108 0.000001185 0.000001059 15 6 -0.000002652 0.000002902 0.000000037 16 6 -0.000000723 0.000005580 0.000000133 17 6 0.000000259 0.000003672 0.000000864 18 6 -0.000000982 0.000002479 0.000000004 19 6 -0.000004412 -0.000006276 -0.000003898 20 6 -0.000001152 -0.000000264 0.000000123 21 6 -0.000001180 0.000000206 -0.000000642 22 6 -0.000000458 -0.000002291 0.000000044 23 6 -0.000002875 -0.000003466 -0.000002161 24 6 -0.000002248 -0.000004793 -0.000001383 25 6 -0.000003589 -0.000002096 -0.000001164 26 6 -0.000001287 0.000001795 0.000000572 27 6 -0.000002220 0.000000317 -0.000001381 28 6 0.000000886 -0.000002070 -0.000000189 29 6 -0.000001829 0.000001760 0.000001051 30 6 0.000001819 0.000002831 -0.000000121 31 6 0.000002301 0.000001949 0.000003213 32 1 0.000006529 -0.000006735 -0.000001994 33 1 0.000006174 -0.000000614 0.000000244 34 1 -0.000000423 -0.000001139 -0.000000021 35 1 -0.000000092 0.000005232 0.000001727 36 1 -0.000000136 0.000004682 0.000001417 37 1 0.000000059 0.000001634 0.000000433 38 1 -0.000000728 -0.000001738 -0.000001062 39 1 -0.000004776 -0.000005789 -0.000002625 40 1 -0.000003869 -0.000002517 -0.000001283 41 1 -0.000001923 -0.000002883 -0.000001330 42 1 -0.000000267 0.000001122 0.000000227 43 1 0.000002637 0.000004075 0.000001805 44 1 0.000004067 0.000001964 0.000001324 45 1 0.000001957 0.000000728 0.000001026 46 1 -0.000005566 0.000001695 -0.000000074 47 1 -0.000005362 0.000004900 0.000001255 48 1 -0.000004657 0.000004089 0.000001457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000003014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002416 RMS 0.000000634 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -1.68D-09 DEPred=-1.88D-09 R= 8.93D-01 Trust test= 8.93D-01 RLast= 6.18D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00266 0.00351 0.00516 0.00787 Eigenvalues --- 0.01000 0.01170 0.01344 0.01681 0.01764 Eigenvalues --- 0.01846 0.01896 0.01930 0.02117 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02228 0.02237 Eigenvalues --- 0.02253 0.02256 0.02262 0.02267 0.02282 Eigenvalues --- 0.02297 0.02304 0.02313 0.02318 0.02394 Eigenvalues --- 0.02495 0.02539 0.02736 0.03341 0.03920 Eigenvalues --- 0.04499 0.04757 0.04970 0.05400 0.05486 Eigenvalues --- 0.05647 0.05697 0.06014 0.06446 0.06899 Eigenvalues --- 0.07491 0.08279 0.08482 0.09654 0.12730 Eigenvalues --- 0.15632 0.15748 0.15869 0.15967 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16036 0.16126 0.16243 0.16293 0.16944 Eigenvalues --- 0.19093 0.19659 0.21256 0.22039 0.22321 Eigenvalues --- 0.22521 0.22957 0.23164 0.23571 0.23909 Eigenvalues --- 0.24052 0.24637 0.24834 0.24989 0.25038 Eigenvalues --- 0.25067 0.25353 0.25792 0.25933 0.26551 Eigenvalues --- 0.29444 0.29940 0.30480 0.30981 0.31874 Eigenvalues --- 0.33552 0.34214 0.34649 0.34952 0.35020 Eigenvalues --- 0.35080 0.35121 0.35320 0.35833 0.35949 Eigenvalues --- 0.35973 0.35996 0.36029 0.36032 0.36198 Eigenvalues --- 0.36371 0.36442 0.36505 0.36830 0.38337 Eigenvalues --- 0.39054 0.40541 0.41233 0.42180 0.42925 Eigenvalues --- 0.43313 0.43945 0.46095 0.46142 0.46829 Eigenvalues --- 0.47267 0.47502 0.47788 0.47850 0.48401 Eigenvalues --- 0.48848 0.49751 0.50070 0.52318 0.53168 Eigenvalues --- 0.53511 0.53770 0.54534 0.56090 0.60193 Eigenvalues --- 0.64354 0.67084 1.28614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-5.25348120D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10286441D-03 Quartic linear search produced a step of -0.06498. Iteration 1 RMS(Cart)= 0.00004639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00001 -0.00001 2.53992 R5 2.65516 -0.00000 0.00000 -0.00001 -0.00001 2.65516 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53709 -0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92500 0.00000 -0.00000 0.00001 0.00001 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94837 R22 2.86644 -0.00000 -0.00000 0.00001 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00001 0.00000 2.88950 R24 2.83393 -0.00000 -0.00000 -0.00000 -0.00000 2.83393 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77039 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61185 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62293 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 -0.00000 0.00001 0.00001 2.12739 A5 2.23741 -0.00000 0.00000 -0.00001 -0.00001 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12122 A11 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15041 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13896 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21679 A15 1.97136 -0.00000 -0.00000 0.00000 0.00000 1.97136 A16 1.87804 -0.00000 0.00000 -0.00000 -0.00000 1.87804 A17 1.88557 0.00000 -0.00000 0.00001 0.00001 1.88558 A18 1.93275 -0.00000 0.00000 -0.00001 -0.00001 1.93274 A19 1.89599 0.00000 -0.00000 0.00000 0.00000 1.89599 A20 1.89845 -0.00000 0.00000 -0.00001 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0.00005 3.07609 D10 -0.00814 -0.00000 -0.00001 -0.00006 -0.00007 -0.00821 D11 -3.13721 -0.00000 -0.00000 -0.00003 -0.00003 -3.13725 D12 -3.07197 -0.00000 -0.00000 -0.00005 -0.00006 -3.07203 D13 0.08214 -0.00000 0.00000 -0.00003 -0.00002 0.08212 D14 -1.34767 0.00000 -0.00000 0.00007 0.00007 -1.34760 D15 2.79690 0.00000 -0.00000 0.00008 0.00008 2.79698 D16 0.74992 0.00000 -0.00000 0.00008 0.00008 0.75000 D17 1.70772 -0.00000 -0.00001 0.00006 0.00005 1.70777 D18 -0.43090 0.00000 -0.00001 0.00007 0.00006 -0.43084 D19 -2.47788 0.00000 -0.00001 0.00008 0.00007 -2.47782 D20 -0.00286 -0.00000 -0.00000 -0.00003 -0.00003 -0.00289 D21 3.13049 -0.00000 -0.00000 -0.00001 -0.00001 3.13048 D22 -0.00179 -0.00000 -0.00000 -0.00000 -0.00001 -0.00180 D23 -3.13498 -0.00000 -0.00000 -0.00003 -0.00003 -3.13501 D24 0.00586 0.00000 0.00000 0.00004 0.00004 0.00590 D25 3.13423 0.00000 0.00000 0.00001 0.00001 3.13424 D26 -0.00628 -0.00000 -0.00000 -0.00001 -0.00001 -0.00628 D27 -3.13869 0.00000 -0.00000 0.00002 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1.07365 D46 -3.08461 0.00000 0.00000 -0.00000 0.00000 -3.08461 D47 -1.02143 0.00000 0.00000 -0.00000 -0.00000 -1.02143 D48 0.08550 -0.00000 -0.00000 -0.00001 -0.00001 0.08550 D49 -3.06278 -0.00000 -0.00000 -0.00001 -0.00001 -3.06279 D50 2.17400 0.00000 -0.00000 0.00000 -0.00000 2.17400 D51 -0.97429 0.00000 -0.00000 -0.00000 -0.00000 -0.97429 D52 -2.00617 -0.00000 -0.00000 -0.00001 -0.00001 -2.00618 D53 1.12873 -0.00000 -0.00000 -0.00001 -0.00001 1.12872 D54 1.02061 -0.00000 0.00001 -0.00006 -0.00005 1.02056 D55 3.11469 -0.00000 0.00001 -0.00006 -0.00005 3.11464 D56 -1.07334 -0.00000 0.00001 -0.00006 -0.00005 -1.07339 D57 -1.10457 0.00000 0.00001 -0.00006 -0.00005 -1.10462 D58 0.98951 0.00000 0.00001 -0.00006 -0.00005 0.98946 D59 3.08467 0.00000 0.00001 -0.00006 -0.00005 3.08461 D60 3.09660 -0.00000 0.00001 -0.00006 -0.00005 3.09654 D61 -1.09251 0.00000 0.00001 -0.00006 -0.00005 -1.09256 D62 1.00265 -0.00000 0.00001 -0.00006 -0.00005 1.00259 D63 2.29985 -0.00000 -0.00001 0.00006 0.00005 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0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12266 0.00000 0.00000 -0.00000 -0.00000 3.12266 D122 0.00188 -0.00000 -0.00000 0.00000 0.00000 0.00188 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 -0.00000 0.00000 0.00000 -3.13695 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000295 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-6.238388D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103262 6.707009 2 9 0 -1.697996 11.030866 3.033250 3 9 0 2.321130 9.169586 -0.074227 4 8 0 1.177315 8.315401 4.492393 5 7 0 1.079622 11.286716 4.980786 6 7 0 2.365379 11.070420 5.325726 7 7 0 2.158646 13.025032 4.211855 8 7 0 -0.480512 7.326320 6.511785 9 7 0 3.577060 4.014903 12.028500 10 6 0 2.968292 12.140146 4.844310 11 6 0 0.977319 12.448326 4.315428 12 6 0 0.046864 10.313877 5.240843 13 6 0 0.063465 9.133663 4.239519 14 6 0 -1.258128 8.319292 4.395903 15 6 0 -1.262472 7.089599 3.487135 16 6 0 -1.427901 7.895422 5.824349 17 6 0 -2.170504 7.374926 8.072332 18 6 0 -0.877196 7.027871 7.795492 19 6 0 2.820736 4.525076 11.313005 20 6 0 0.069107 6.385311 8.712483 21 6 0 -0.209352 6.270706 10.078588 22 6 0 0.686383 5.659776 10.934047 23 6 0 1.889815 5.153150 10.432512 24 6 0 2.181362 5.264815 9.070337 25 6 0 1.275700 5.875487 8.223189 26 6 0 0.192738 9.629664 2.811890 27 6 0 1.221320 9.171589 1.995024 28 6 0 1.317689 9.627872 0.693623 29 6 0 0.424046 10.533296 0.153340 30 6 0 -0.604324 11.000289 0.960120 31 6 0 -0.697968 10.542389 2.258995 32 1 0 4.028968 12.289523 4.960619 33 1 0 0.037603 12.824191 3.946497 34 1 0 0.991841 7.854142 5.328326 35 1 0 -2.085143 8.975093 4.125314 36 1 0 -2.727322 7.232314 8.982070 37 1 0 -1.127551 6.672485 10.482525 38 1 0 0.464513 5.577854 11.987986 39 1 0 3.110661 4.872280 8.683917 40 1 0 1.494888 5.956708 7.169147 41 1 0 1.937663 8.464727 2.381748 42 1 0 0.534538 10.864699 -0.868205 43 1 0 -1.328871 11.713489 0.596245 44 1 0 -0.907600 10.831603 5.209390 45 1 0 0.199051 9.921123 6.243296 46 1 0 -0.412009 6.452239 3.721694 47 1 0 -2.177966 6.518089 3.627693 48 1 0 -1.197685 7.387404 2.442153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849574 0.000000 3 F 8.626079 5.410559 0.000000 4 O 4.647040 4.215479 4.784554 0.000000 5 N 5.382571 3.401988 5.619318 3.012770 0.000000 6 N 6.201875 4.665622 5.724912 3.113851 1.348680 7 N 7.487691 4.498833 5.767266 4.818956 2.185702 8 N 2.551100 5.225526 7.390695 2.793673 4.523572 9 N 9.328373 12.568392 13.214542 9.002554 10.430088 10 C 7.364312 5.126859 5.782305 4.237939 2.077027 11 C 6.297045 3.287931 5.641368 4.141544 1.342574 12 C 3.966815 2.903804 5.893356 2.414954 1.442440 13 C 3.993444 2.856082 4.868957 1.405048 2.493530 14 C 2.844656 3.066421 5.789313 2.437357 3.822665 15 C 3.753002 3.991150 5.463684 2.909587 5.033109 16 C 1.731165 4.206446 7.104360 2.955950 4.301179 17 C 1.711871 6.243517 9.474281 4.990826 5.951729 18 C 2.538385 6.275080 8.760633 4.097464 5.467125 19 C 8.171587 11.458560 12.308132 7.974218 9.425935 20 C 3.975442 7.547021 9.488417 4.771009 6.242633 21 C 4.688200 8.632031 10.857554 6.108125 7.267007 22 C 6.059625 9.846647 11.669330 6.984860 8.201122 23 C 6.749036 10.107869 11.256525 6.767016 8.246112 24 C 6.283984 9.205606 9.944335 5.592115 7.362170 25 C 4.971894 7.896599 8.988388 4.458890 6.311341 26 C 5.204113 2.363735 3.615438 2.349632 2.869929 27 C 6.352211 3.613479 2.343370 2.640425 3.661778 28 C 7.503054 4.066522 1.344066 4.021559 4.603065 29 C 7.740931 3.611720 2.347429 4.930908 4.929671 30 C 6.833845 2.344125 3.602725 4.781194 4.368464 31 C 5.531224 1.355779 4.055054 3.669364 3.334966 32 H 8.283771 6.172284 6.164446 4.913736 3.115231 33 H 6.209042 2.657506 5.893798 4.682535 2.125885 34 H 4.138751 4.753333 5.717078 0.972597 3.451239 35 H 2.844895 2.359807 6.090091 3.348667 4.011380 36 H 2.442369 7.132809 10.547815 6.047848 6.851370 37 H 4.410479 8.649426 11.383053 6.625198 7.512114 38 H 6.753047 10.705096 12.721813 8.011626 9.059266 39 H 7.106782 9.642687 9.787506 5.758627 7.680058 40 H 4.915170 7.283353 7.966914 3.581801 5.776708 41 H 6.501261 4.497504 2.583734 2.248388 3.931266 42 H 8.764880 4.498130 2.587609 5.970603 5.889475 43 H 7.269918 2.557581 4.499276 5.745254 5.020675 44 H 3.696838 2.323794 6.411209 3.345478 2.051448 45 H 3.624872 3.890336 6.706648 2.569242 2.057712 46 H 4.223846 4.805366 5.409532 2.567353 5.213679 47 H 3.538362 4.576996 6.401290 3.903325 5.931487 48 H 4.648449 3.724851 4.678717 3.271893 5.180291 6 7 8 9 10 6 N 0.000000 7 N 2.259194 0.000000 8 N 4.850166 6.688060 0.000000 9 N 9.806919 12.012255 7.606808 0.000000 10 C 1.318932 1.355930 6.152043 10.862908 0.000000 11 C 2.201372 1.318654 5.760573 11.720613 2.082945 12 C 2.440302 3.587311 3.289212 9.910180 3.468031 13 C 3.198388 4.419650 2.953911 9.960688 4.224066 14 C 4.643606 5.818265 2.463257 10.008165 5.715122 15 C 5.691103 6.889023 3.133051 10.287359 6.726761 16 C 4.971741 6.463463 1.301534 8.865640 6.189077 17 C 6.463339 8.097439 2.300814 7.744386 7.715872 18 C 5.740752 7.617396 1.376348 6.843737 7.045041 19 C 8.882364 11.095673 6.465054 1.159412 9.992752 20 C 6.220388 8.289012 2.455739 5.377782 7.515728 21 C 7.228844 9.254561 3.729602 4.819515 8.482065 22 C 7.971660 10.079803 4.867794 3.501350 9.180807 23 C 7.830677 10.036701 5.070821 2.586423 9.011617 24 C 6.910934 9.155672 4.228660 3.501569 8.108560 25 C 6.047315 8.245386 2.849229 4.820625 7.316259 26 C 3.621535 4.165719 4.409975 11.310398 4.258750 27 C 4.001001 4.543340 5.167434 11.524390 4.470198 28 C 4.963364 4.962445 6.510121 12.848721 5.124862 29 C 5.550753 5.068444 7.178631 13.908644 5.573181 30 C 5.280396 4.723068 6.658405 13.740038 5.399055 31 C 4.366664 4.258805 5.336348 12.503087 4.762158 32 H 2.094527 2.144697 6.882942 10.891671 1.077439 33 H 3.224365 2.146993 6.088984 12.467963 3.140529 34 H 3.497292 5.417199 1.961375 8.143430 4.744519 35 H 5.063450 5.866791 3.314896 10.914412 6.005974 36 H 7.350885 8.954508 3.340555 7.705693 8.581835 37 H 7.624628 9.511847 4.075897 5.620156 8.857805 38 H 8.841225 10.899484 5.825718 3.483160 10.018218 39 H 7.088711 9.347355 4.861790 3.484087 8.220994 40 H 5.505089 7.690732 2.492021 5.631994 6.768360 41 H 3.954691 4.918791 4.919425 10.749344 4.542589 42 H 6.462127 5.754283 8.247103 14.916490 6.338987 43 H 6.035646 5.191874 7.413540 14.629862 6.057533 44 H 3.283741 3.899753 3.763727 10.633901 4.107080 45 H 2.618357 4.195356 2.695718 8.931012 3.814436 46 H 5.622668 7.074612 2.924605 9.531858 6.711110 47 H 6.651993 7.841413 3.442756 10.486173 7.718267 48 H 5.880053 6.795561 4.132792 11.228091 6.761234 11 12 13 14 15 11 C 0.000000 12 C 2.505596 0.000000 13 C 3.439169 1.547847 0.000000 14 C 4.696022 2.528892 1.560213 0.000000 15 C 5.866745 3.896899 2.549978 1.529060 0.000000 16 C 5.365712 2.892116 2.503817 1.499649 2.477759 17 C 7.054255 4.644512 4.772235 3.903894 4.682945 18 C 6.703089 4.263561 4.238413 3.656513 4.325990 19 C 10.730432 8.836048 8.881207 8.881414 9.192041 20 C 7.544474 5.242748 5.249846 4.912708 5.438142 21 C 8.531424 6.310044 6.508892 6.131031 6.725095 22 C 9.485525 7.381207 7.567868 7.321303 7.829364 23 C 9.564045 7.548709 7.585065 7.508306 7.869245 24 C 8.698374 6.686863 6.541428 6.558221 6.808963 25 C 7.652571 5.486687 5.287235 5.200057 5.508775 26 C 3.289536 2.527694 1.516856 2.516185 3.004251 27 C 4.022539 3.635864 2.525831 3.555038 3.567954 28 C 4.603073 4.771038 3.793507 4.696178 4.572064 29 C 4.614805 5.106182 4.334265 5.072560 5.081101 30 C 3.982023 4.384039 3.832061 4.406791 4.702389 31 C 3.266206 3.081949 2.546913 3.134057 3.707931 32 H 3.123147 4.454082 5.119048 6.635888 7.563709 33 H 1.077243 2.824374 3.702233 4.709033 5.898029 34 H 4.704541 2.636462 1.919521 2.479545 3.009393 35 H 4.634454 2.753580 2.157476 1.089608 2.153868 36 H 7.918883 5.584704 5.821977 4.936900 5.688627 37 H 8.707692 6.489546 6.815500 6.306821 7.009113 38 H 10.311862 8.253986 8.534832 8.253648 8.805244 39 H 9.001740 7.131100 6.870042 7.025332 7.144743 40 H 7.110042 4.979965 4.552443 4.566376 4.737478 41 H 4.531053 3.894727 2.722390 3.780351 3.654275 42 H 5.438197 6.153186 5.413616 6.115847 6.037351 43 H 4.437434 5.042207 4.676275 5.095388 5.453624 44 H 2.639296 1.086292 2.183258 2.663895 4.134573 45 H 3.272481 1.087350 2.157221 2.846418 4.213076 46 H 6.183512 4.175000 2.772049 2.157861 1.088363 47 H 6.752519 4.686163 3.498509 2.163465 1.088352 48 H 5.818310 4.236250 2.805431 2.165458 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715925 6.598187 5.684328 0.000000 20 C 3.586473 2.530807 1.466030 4.218371 0.000000 21 C 4.714139 3.015042 2.496365 3.708429 1.398898 22 C 5.964673 4.392374 3.763906 2.446756 2.417184 23 C 6.305749 5.195471 4.257323 1.427010 2.791362 24 C 5.521170 4.938352 3.753448 2.446543 2.417684 25 C 4.140536 3.761303 2.479088 3.709138 1.398284 26 C 3.835229 6.192012 5.722794 10.258273 6.734843 27 C 4.828116 7.187916 6.530292 10.534372 7.363097 28 C 6.071573 8.466912 7.874901 11.877245 8.739295 29 C 6.522916 8.911646 8.507863 12.898875 9.517914 30 C 5.829169 8.135093 7.910555 12.682337 9.047136 31 C 4.500110 6.782041 6.560241 11.426480 7.714740 32 H 7.059148 8.501145 7.732523 10.104418 8.038451 33 H 5.474193 7.182809 7.017759 11.440567 8.010917 34 H 2.470405 4.214219 3.203581 7.088294 3.802817 35 H 2.117635 4.259903 4.326779 9.774109 5.691211 36 H 3.478420 1.076108 2.207427 6.598738 2.934298 37 H 4.825389 2.718492 2.721970 4.570562 2.155808 38 H 6.851480 5.050260 4.634624 2.667532 3.396653 39 H 6.157521 5.876051 4.619402 2.667716 3.397224 40 H 3.756301 4.032640 2.677028 4.580284 2.144397 41 H 4.847952 7.102637 6.268701 9.801430 6.920526 42 H 7.580110 9.971408 9.579869 13.921186 10.586366 43 H 6.474606 8.684663 8.601639 13.555127 9.809034 44 H 3.044675 4.662616 4.599698 9.535559 5.744139 45 H 2.631721 3.929795 3.455217 7.854458 4.314596 46 H 2.745173 4.782437 4.140481 8.473051 5.014372 47 H 2.699063 4.526482 4.395728 9.382065 5.560760 48 H 3.427876 5.713620 5.374962 10.150500 6.475029 21 22 23 24 25 21 C 0.000000 22 C 1.381082 0.000000 23 C 2.404308 1.398733 0.000000 24 C 2.782787 2.421647 1.397495 0.000000 25 C 2.409167 2.782549 2.404167 1.382318 0.000000 26 C 8.015559 9.053902 8.999619 7.885093 6.674490 27 C 8.706661 9.618998 9.369415 8.139079 7.046792 28 C 10.083649 11.000483 10.732960 9.484278 8.412878 29 C 10.820417 11.834005 11.694265 10.505136 9.356440 30 C 10.279661 11.387108 11.407716 10.316556 9.085718 31 C 8.923680 10.050516 10.126545 9.085027 7.826044 32 H 8.965663 9.529337 9.243668 8.345654 7.704849 33 H 8.978401 10.028739 10.214888 9.380490 8.252725 34 H 5.149283 6.027657 5.844179 4.703426 3.517937 35 H 6.802483 8.064213 8.377845 7.511490 6.139659 36 H 2.909847 4.235147 5.267320 5.289047 4.294307 37 H 1.080593 2.125985 3.378665 3.863252 3.393439 38 H 2.140079 1.080150 2.152058 3.399741 3.862681 39 H 3.863054 3.400053 2.151032 1.080278 2.141442 40 H 3.386425 3.862165 3.383966 2.136465 1.079650 41 H 8.286419 9.087094 8.705380 7.418628 6.423768 42 H 11.894975 12.899901 12.734394 11.525856 10.396875 43 H 10.990543 12.148204 12.253577 11.212376 9.951701 44 H 6.708086 7.877835 8.206788 7.445651 6.197812 45 H 5.310537 6.356077 6.568240 5.796803 4.631018 46 H 6.362713 7.338426 7.212566 6.061644 4.841948 47 H 6.749124 7.894555 8.044592 7.084970 5.784404 48 H 7.780678 8.868296 8.852706 7.736677 6.467141 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398452 1.382435 0.000000 29 C 2.817435 2.425220 1.382135 0.000000 30 C 2.437821 2.783550 2.376696 1.387992 0.000000 31 C 1.390006 2.373277 2.711015 2.385955 1.380405 32 H 5.138924 5.138010 5.713377 6.260170 6.255679 33 H 3.393582 4.307080 4.736693 4.448098 3.557688 34 H 3.181745 3.591550 4.973205 5.854976 5.614910 35 H 2.709666 3.938203 4.876668 4.949809 4.038898 36 H 7.234996 8.256596 9.528860 9.938515 9.113531 37 H 8.326266 9.154255 10.513615 11.135770 10.472815 38 H 10.034529 10.646453 12.028848 12.830311 12.335277 39 H 8.101092 8.172818 9.469700 10.584695 10.536160 40 H 5.845673 6.097692 7.445889 8.444727 8.270213 41 H 2.141697 1.078126 2.141738 3.396442 3.861580 42 H 3.896824 3.396524 2.140648 1.079625 2.158278 43 H 3.400986 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197629 5.176198 5.236975 4.263417 45 H 3.443768 4.433357 5.668882 6.124781 5.451786 46 H 3.359985 3.611650 4.716536 5.485178 5.324288 47 H 3.995957 4.611054 5.522601 5.912993 5.448157 48 H 2.664153 3.038886 3.795281 4.214892 3.949865 31 32 33 34 35 31 C 0.000000 32 H 5.717969 0.000000 33 H 2.931782 4.152747 0.000000 34 H 4.416212 5.388130 5.246085 0.000000 35 H 2.804250 7.004679 4.399270 3.488783 0.000000 36 H 7.763673 9.348523 8.016913 5.250590 5.199784 37 H 9.098744 9.414469 9.051006 5.696832 6.828844 38 H 10.984136 10.350638 10.833152 7.057664 8.936643 39 H 9.377389 8.349953 9.752934 4.963959 8.038055 40 H 7.067297 7.169637 7.724731 2.691084 5.584997 41 H 3.358318 5.064898 5.006355 3.154317 4.414008 42 H 3.376735 6.943800 5.221869 6.904317 5.947149 43 H 2.129378 6.934408 3.784851 6.532447 4.530462 44 H 2.971939 5.153359 2.541399 3.533737 2.451216 45 H 4.131014 4.682183 3.705287 2.395433 3.255513 46 H 4.353228 7.438487 6.391750 2.552919 3.054027 47 H 4.500969 8.579753 6.691584 3.837300 2.508608 48 H 3.199561 7.595481 5.774741 3.652652 2.478178 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686212 2.449347 0.000000 39 H 6.304023 4.943498 4.291480 0.000000 40 H 4.768744 4.285790 4.942308 2.466016 0.000000 41 H 8.175890 8.844787 10.138245 7.348397 5.422675 42 H 10.993720 12.213774 13.900981 11.566700 9.466239 43 H 9.610342 11.099134 13.062695 11.485732 9.182440 44 H 5.522625 6.719567 8.685271 7.983251 5.777300 45 H 4.826411 5.503143 7.206658 6.318617 4.272351 46 H 5.800065 6.802157 8.358494 6.287220 3.970735 47 H 5.429665 6.936564 8.818233 7.499578 5.132923 48 H 6.718211 8.072398 9.856993 7.990452 5.625062 41 42 43 44 45 41 H 0.000000 42 H 4.276777 0.000000 43 H 4.940923 2.517410 0.000000 44 H 4.657594 6.246441 4.715538 0.000000 45 H 4.478328 7.181667 6.118522 1.767091 0.000000 46 H 3.371427 6.436842 6.187878 4.651632 4.331863 47 H 4.720189 6.816436 6.074770 4.766760 4.906346 48 H 3.315823 5.103983 4.705273 4.427669 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766965 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389072 0.0704135 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6440733747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6042214162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000050 -0.000012 0.000005 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2357. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3532 1026. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 2177 1088. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000106 0.000006380 0.000002049 2 9 0.000002907 0.000003430 0.000001947 3 9 -0.000001787 -0.000002792 -0.000001815 4 8 -0.000002326 -0.000001784 -0.000000834 5 7 0.000006400 -0.000000175 -0.000003223 6 7 0.000003975 -0.000002471 0.000001080 7 7 0.000008884 -0.000002525 -0.000002021 8 7 -0.000001996 0.000001529 0.000000574 9 7 -0.000003767 -0.000007210 -0.000002951 10 6 0.000006475 -0.000006911 -0.000001598 11 6 0.000005024 0.000000957 0.000005015 12 6 0.000002529 -0.000001447 -0.000000212 13 6 0.000001837 0.000001905 -0.000000282 14 6 -0.000003567 0.000000896 0.000000463 15 6 -0.000002708 0.000003989 0.000001331 16 6 0.000000857 0.000003337 -0.000000051 17 6 -0.000000439 0.000003705 0.000000897 18 6 -0.000000553 0.000001792 0.000000859 19 6 -0.000002473 -0.000006649 -0.000002949 20 6 -0.000001271 -0.000000423 -0.000000003 21 6 -0.000001064 0.000000177 -0.000001132 22 6 0.000000038 -0.000002541 -0.000000730 23 6 -0.000003910 -0.000003281 -0.000001810 24 6 -0.000002771 -0.000004712 -0.000001229 25 6 -0.000003982 -0.000001797 -0.000000941 26 6 -0.000000446 0.000000933 0.000001080 27 6 -0.000001249 -0.000000350 -0.000001373 28 6 -0.000002099 -0.000000838 0.000002045 29 6 -0.000000696 0.000001235 -0.000000112 30 6 0.000002047 0.000002568 0.000000102 31 6 0.000001827 0.000002922 0.000003313 32 1 0.000006474 -0.000006374 -0.000001949 33 1 0.000006509 0.000000020 0.000000770 34 1 -0.000000711 -0.000001166 -0.000000508 35 1 -0.000000487 0.000005141 0.000001877 36 1 0.000000198 0.000004671 0.000001633 37 1 0.000000123 0.000001773 0.000000559 38 1 -0.000000648 -0.000001748 -0.000000920 39 1 -0.000004712 -0.000005759 -0.000002590 40 1 -0.000003761 -0.000002344 -0.000001414 41 1 -0.000001974 -0.000002583 -0.000001509 42 1 -0.000000373 0.000001082 0.000000488 43 1 0.000002406 0.000004144 0.000001945 44 1 0.000003917 0.000002637 0.000001027 45 1 0.000002837 0.000000548 0.000000763 46 1 -0.000005648 0.000001582 -0.000000078 47 1 -0.000005569 0.000004732 0.000001151 48 1 -0.000004386 0.000003794 0.000001269 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008884 RMS 0.000002939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002129 RMS 0.000000507 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -4.56D-10 DEPred=-6.24D-10 R= 7.30D-01 Trust test= 7.30D-01 RLast= 3.29D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00192 0.00266 0.00353 0.00483 0.00771 Eigenvalues --- 0.00937 0.01127 0.01329 0.01679 0.01764 Eigenvalues --- 0.01844 0.01876 0.01930 0.02120 0.02123 Eigenvalues --- 0.02183 0.02192 0.02226 0.02229 0.02238 Eigenvalues --- 0.02249 0.02257 0.02262 0.02271 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02493 Eigenvalues --- 0.02507 0.02610 0.02667 0.03757 0.04537 Eigenvalues --- 0.04672 0.04969 0.05387 0.05450 0.05497 Eigenvalues --- 0.05628 0.05695 0.05971 0.06488 0.06875 Eigenvalues --- 0.07532 0.08336 0.08572 0.09686 0.12726 Eigenvalues --- 0.15579 0.15797 0.15853 0.15953 0.15978 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16020 Eigenvalues --- 0.16043 0.16074 0.16162 0.16255 0.16930 Eigenvalues --- 0.19088 0.19548 0.21349 0.22036 0.22392 Eigenvalues --- 0.22728 0.22988 0.23430 0.23609 0.23910 Eigenvalues --- 0.24112 0.24631 0.24857 0.24990 0.25028 Eigenvalues --- 0.25066 0.25355 0.25827 0.25957 0.26394 Eigenvalues --- 0.29563 0.29949 0.30365 0.31019 0.32441 Eigenvalues --- 0.33449 0.34280 0.34703 0.34970 0.35025 Eigenvalues --- 0.35087 0.35165 0.35334 0.35833 0.35950 Eigenvalues --- 0.35978 0.35994 0.36032 0.36047 0.36199 Eigenvalues --- 0.36376 0.36425 0.36498 0.36991 0.38512 Eigenvalues --- 0.39452 0.40308 0.41324 0.42187 0.42922 Eigenvalues --- 0.43309 0.43834 0.46101 0.46214 0.46859 Eigenvalues --- 0.47262 0.47482 0.47711 0.47860 0.48359 Eigenvalues --- 0.48848 0.49803 0.50086 0.52488 0.52889 Eigenvalues --- 0.53372 0.53821 0.54565 0.56304 0.60231 Eigenvalues --- 0.64174 0.67415 1.28602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-2.72947736D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.92437288D-03 Quartic linear search produced a step of -0.19823. Iteration 1 RMS(Cart)= 0.00002614 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65516 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05279 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94837 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83393 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 -0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 -0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 0.00000 0.00000 1.85429 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 0.00000 2.23741 A6 1.78479 0.00000 -0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12122 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15041 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 -0.00000 0.00001 0.00000 2.21680 A15 1.97136 0.00000 -0.00000 0.00000 0.00000 1.97137 A16 1.87804 -0.00000 0.00000 -0.00000 -0.00000 1.87804 A17 1.88558 -0.00000 -0.00000 0.00001 0.00000 1.88559 A18 1.93274 -0.00000 0.00000 -0.00000 -0.00000 1.93274 A19 1.89599 -0.00000 -0.00000 0.00001 0.00000 1.89599 A20 1.89845 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 -0.00000 0.00001 0.00001 1.91360 A22 1.92782 -0.00000 -0.00000 0.00000 0.00000 1.92782 A23 1.86738 0.00000 -0.00000 0.00000 0.00000 1.86738 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93954 -0.00000 0.00000 -0.00001 -0.00001 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 -0.00000 1.91474 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00001 -0.00001 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91610 0.00000 -0.00000 0.00001 0.00001 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 -0.00000 0.00000 0.00000 1.92617 A35 1.92876 -0.00000 0.00000 -0.00001 -0.00001 1.92876 A36 1.89859 -0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89716 0.00000 -0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 0.00000 0.00000 1.98587 A40 2.15096 -0.00000 0.00000 -0.00001 -0.00001 2.15095 A41 2.14633 0.00000 -0.00000 0.00000 0.00000 2.14633 A42 1.92942 0.00000 -0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08563 0.00000 -0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09200 0.00000 -0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 -0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 -0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 -0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 -0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08218 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 -0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13468 -0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04481 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 0.00000 0.00000 2.08939 A70 2.09042 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 -0.00000 0.00000 0.00000 2.07460 A74 2.14021 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 -0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14148 -0.00000 -0.00000 -0.00000 -0.00000 3.14148 A85 3.14147 -0.00000 0.00000 -0.00001 -0.00001 3.14146 D1 0.00055 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 0.00000 3.13291 D3 0.00532 0.00000 0.00000 0.00001 0.00001 0.00533 D4 -3.12098 0.00000 -0.00000 0.00001 0.00000 -3.12097 D5 1.24377 -0.00000 0.00001 -0.00002 -0.00002 1.24375 D6 -0.85104 -0.00000 0.00001 -0.00003 -0.00002 -0.85107 D7 -2.93430 -0.00000 0.00001 -0.00003 -0.00002 -2.93432 D8 0.00647 -0.00000 -0.00001 -0.00002 -0.00003 0.00644 D9 3.07609 -0.00000 -0.00001 -0.00001 -0.00002 3.07607 D10 -0.00821 0.00000 0.00001 0.00002 0.00003 -0.00818 D11 -3.13725 -0.00000 0.00001 -0.00001 -0.00001 -3.13725 D12 -3.07203 0.00000 0.00001 0.00000 0.00002 -3.07201 D13 0.08212 -0.00000 0.00000 -0.00002 -0.00002 0.08210 D14 -1.34760 0.00000 -0.00001 0.00004 0.00002 -1.34758 D15 2.79698 -0.00000 -0.00002 0.00004 0.00003 2.79701 D16 0.75000 0.00000 -0.00002 0.00005 0.00003 0.75003 D17 1.70777 0.00000 -0.00001 0.00005 0.00004 1.70781 D18 -0.43084 0.00000 -0.00001 0.00006 0.00004 -0.43079 D19 -2.47782 0.00000 -0.00001 0.00006 0.00005 -2.47777 D20 -0.00289 0.00000 0.00001 0.00001 0.00002 -0.00287 D21 3.13048 0.00000 0.00000 0.00001 0.00001 3.13049 D22 -0.00180 0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13501 0.00000 0.00001 0.00000 0.00001 -3.13501 D24 0.00590 -0.00000 -0.00001 -0.00001 -0.00002 0.00588 D25 3.13424 0.00000 -0.00000 0.00002 0.00002 3.13426 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 -0.00000 -0.00000 -0.00001 -3.13868 D28 0.01062 0.00000 -0.00000 0.00001 0.00001 0.01063 D29 -3.13839 0.00000 0.00000 0.00000 0.00000 -3.13838 D30 1.25004 -0.00000 -0.00001 0.00002 0.00001 1.25005 D31 -2.92193 -0.00000 -0.00001 0.00003 0.00002 -2.92191 D32 -0.81072 -0.00000 -0.00001 0.00002 0.00001 -0.81071 D33 -2.92540 0.00000 -0.00001 0.00001 0.00001 -2.92540 D34 -0.81418 -0.00000 -0.00001 0.00002 0.00001 -0.81417 D35 1.29703 -0.00000 -0.00001 0.00001 0.00001 1.29704 D36 -0.84159 -0.00000 -0.00001 0.00001 0.00000 -0.84159 D37 1.26963 -0.00000 -0.00001 0.00001 0.00001 1.26964 D38 -2.90234 -0.00000 -0.00000 0.00001 0.00000 -2.90234 D39 -0.98071 -0.00000 0.00000 0.00000 0.00000 -0.98071 D40 1.14421 0.00000 -0.00000 0.00001 0.00001 1.14422 D41 -3.07580 -0.00000 0.00000 0.00000 0.00000 -3.07580 D42 -3.08319 -0.00000 0.00000 -0.00001 -0.00001 -3.08320 D43 -0.95827 0.00000 0.00000 -0.00000 -0.00000 -0.95827 D44 1.10491 -0.00000 0.00000 -0.00001 -0.00001 1.10490 D45 1.07365 0.00000 0.00000 0.00000 0.00000 1.07366 D46 -3.08461 0.00000 -0.00000 0.00001 0.00001 -3.08460 D47 -1.02143 0.00000 0.00000 0.00000 0.00000 -1.02143 D48 0.08550 -0.00000 0.00000 -0.00002 -0.00001 0.08548 D49 -3.06279 -0.00000 0.00000 -0.00001 -0.00001 -3.06280 D50 2.17400 -0.00000 0.00000 -0.00001 -0.00001 2.17399 D51 -0.97429 -0.00000 0.00000 -0.00001 -0.00000 -0.97429 D52 -2.00618 -0.00000 0.00000 -0.00002 -0.00001 -2.00619 D53 1.12872 -0.00000 0.00000 -0.00001 -0.00001 1.12871 D54 1.02056 -0.00000 0.00001 0.00000 0.00001 1.02057 D55 3.11464 -0.00000 0.00001 0.00000 0.00001 3.11466 D56 -1.07339 -0.00000 0.00001 -0.00000 0.00001 -1.07338 D57 -1.10462 0.00000 0.00001 0.00000 0.00001 -1.10461 D58 0.98946 0.00000 0.00001 0.00001 0.00002 0.98948 D59 3.08461 0.00000 0.00001 0.00000 0.00001 3.08463 D60 3.09654 0.00000 0.00001 0.00000 0.00001 3.09656 D61 -1.09256 0.00000 0.00001 0.00000 0.00001 -1.09254 D62 1.00259 -0.00000 0.00001 -0.00000 0.00001 1.00260 D63 2.29991 -0.00000 -0.00001 0.00002 0.00001 2.29991 D64 -0.85175 -0.00000 -0.00001 0.00002 0.00001 -0.85174 D65 -1.84304 0.00000 -0.00001 0.00002 0.00001 -1.84303 D66 1.28849 0.00000 -0.00001 0.00002 0.00001 1.28851 D67 0.24775 0.00000 -0.00001 0.00002 0.00001 0.24776 D68 -2.90390 0.00000 -0.00001 0.00002 0.00002 -2.90389 D69 -0.01002 -0.00000 -0.00000 -0.00001 -0.00001 -0.01003 D70 3.13960 -0.00000 -0.00000 -0.00001 -0.00001 3.13959 D71 3.11468 -0.00000 0.00000 -0.00001 -0.00001 3.11467 D72 -0.01888 -0.00000 -0.00000 -0.00000 -0.00000 -0.01889 D73 2.95022 -0.00000 0.00001 -0.00001 -0.00001 2.95022 D74 -0.19020 -0.00000 0.00001 -0.00002 -0.00001 -0.19021 D75 -0.19980 -0.00000 0.00001 -0.00002 -0.00001 -0.19981 D76 2.94296 -0.00000 0.00001 -0.00002 -0.00001 2.94295 D77 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D78 -0.01745 -0.00000 0.00000 -0.00000 -0.00000 -0.01745 D79 -0.00490 -0.00000 -0.00000 -0.00000 -0.00000 -0.00490 D80 3.12299 -0.00000 -0.00000 -0.00000 -0.00000 3.12298 D81 -3.14056 0.00000 -0.00000 0.00000 0.00000 -3.14055 D82 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D83 0.00217 0.00000 0.00000 0.00000 0.00000 0.00218 D84 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 -0.00000 0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 -0.00000 0.00000 0.00000 3.13881 D87 -3.12361 0.00000 0.00000 -0.00000 -0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13563 0.00000 0.00000 -0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 -0.00000 0.00000 0.00000 -3.14055 D94 0.00357 0.00000 -0.00000 0.00000 0.00000 0.00357 D95 -0.00144 -0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 -0.00000 -0.00000 0.00000 0.00000 -3.14051 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 -0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00537 -0.00000 -0.00000 0.00000 0.00000 0.00537 D101 3.13375 -0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00915 0.00000 -0.00000 0.00001 0.00000 -0.00915 D103 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 -0.00000 0.00000 0.00000 3.13880 D105 0.02866 -0.00000 0.00000 -0.00001 -0.00001 0.02865 D106 -3.13393 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 -0.00001 -0.00001 -3.11942 D108 0.00118 0.00000 0.00000 0.00000 0.00001 0.00118 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00129 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14156 -0.00000 0.00000 -0.00001 -0.00001 -3.14157 D113 -3.13827 0.00000 0.00000 0.00000 0.00000 -3.13827 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00434 0.00000 0.00000 0.00000 0.00001 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12266 0.00000 0.00000 0.00001 0.00001 3.12267 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00188 D123 -0.01617 0.00000 -0.00000 0.00001 0.00001 -0.01617 D124 -3.13695 -0.00000 -0.00000 -0.00000 -0.00001 -3.13696 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000150 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.512830D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103250 6.706994 2 9 0 -1.698000 11.030845 3.033272 3 9 0 2.321141 9.169629 -0.074225 4 8 0 1.177312 8.315370 4.492377 5 7 0 1.079629 11.286698 4.980785 6 7 0 2.365393 11.070394 5.325689 7 7 0 2.158637 13.025026 4.211857 8 7 0 -0.480510 7.326310 6.511775 9 7 0 3.577056 4.014939 12.028532 10 6 0 2.968298 12.140121 4.844265 11 6 0 0.977308 12.448331 4.315468 12 6 0 0.046876 10.313854 5.240846 13 6 0 0.063470 9.133643 4.239515 14 6 0 -1.258132 8.319280 4.395892 15 6 0 -1.262487 7.089595 3.487114 16 6 0 -1.427901 7.895408 5.824337 17 6 0 -2.170505 7.374914 8.072318 18 6 0 -0.877194 7.027867 7.795484 19 6 0 2.820731 4.525098 11.313027 20 6 0 0.069109 6.385316 8.712483 21 6 0 -0.209351 6.270725 10.078589 22 6 0 0.686383 5.659801 10.934055 23 6 0 1.889813 5.153167 10.432526 24 6 0 2.181362 5.264818 9.070350 25 6 0 1.275702 5.875484 8.223196 26 6 0 0.192743 9.629660 2.811894 27 6 0 1.221328 9.171600 1.995023 28 6 0 1.317697 9.627901 0.693629 29 6 0 0.424048 10.533326 0.153356 30 6 0 -0.604324 11.000305 0.960142 31 6 0 -0.697965 10.542390 2.259012 32 1 0 4.028979 12.289488 4.960540 33 1 0 0.037580 12.824198 3.946568 34 1 0 0.991851 7.854116 5.328316 35 1 0 -2.085142 8.975090 4.125311 36 1 0 -2.727326 7.232300 8.982054 37 1 0 -1.127549 6.672511 10.482521 38 1 0 0.464513 5.577890 11.987994 39 1 0 3.110659 4.872276 8.683935 40 1 0 1.494889 5.956694 7.169153 41 1 0 1.937673 8.464734 2.381736 42 1 0 0.534537 10.864741 -0.868186 43 1 0 -1.328875 11.713505 0.596275 44 1 0 -0.907589 10.831578 5.209398 45 1 0 0.199065 9.921100 6.243299 46 1 0 -0.412037 6.452217 3.721670 47 1 0 -2.177992 6.518098 3.627659 48 1 0 -1.197691 7.387414 2.442137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626079 5.410559 0.000000 4 O 4.647037 4.215473 4.784554 0.000000 5 N 5.382568 3.401983 5.619294 3.012786 0.000000 6 N 6.201885 4.665609 5.724853 3.113857 1.348680 7 N 7.487683 4.498829 5.767235 4.818979 2.185702 8 N 2.551101 5.225499 7.390702 2.793668 4.523565 9 N 9.328376 12.568366 13.214570 9.002561 10.430069 10 C 7.364317 5.126844 5.782230 4.237945 2.077027 11 C 6.297028 3.287942 5.641381 4.141577 1.342574 12 C 3.966810 2.903799 5.893344 2.414960 1.442442 13 C 3.993438 2.856076 4.868956 1.405046 2.493533 14 C 2.844650 3.066399 5.789321 2.437357 3.822669 15 C 3.752998 3.991127 5.463704 2.909588 5.033114 16 C 1.731164 4.206419 7.104364 2.955946 4.301178 17 C 1.711871 6.243482 9.474283 4.990823 5.951723 18 C 2.538387 6.275047 8.760640 4.097460 5.467114 19 C 8.171589 11.458534 12.308158 7.974224 9.425919 20 C 3.975444 7.546989 9.488429 4.771008 6.242617 21 C 4.688201 8.631993 10.857562 6.108123 7.266984 22 C 6.059626 9.846612 11.669343 6.984860 8.201100 23 C 6.749038 10.107841 11.256546 6.767020 8.246095 24 C 6.283988 9.205587 9.944362 5.592121 7.362160 25 C 4.971897 7.896578 8.988410 4.458893 6.311332 26 C 5.204103 2.363733 3.615437 2.349630 2.869918 27 C 6.352210 3.613478 2.343369 2.640425 3.661761 28 C 7.503050 4.066522 1.344066 4.021558 4.603042 29 C 7.740918 3.611720 2.347430 4.930907 4.929648 30 C 6.833825 2.344127 3.602726 4.781191 4.368443 31 C 5.531204 1.355779 4.055055 3.669360 3.334949 32 H 8.283782 6.172263 6.164340 4.913736 3.115231 33 H 6.209008 2.657530 5.893836 4.682567 2.125883 34 H 4.138759 4.753328 5.717083 0.972597 3.451246 35 H 2.844887 2.359779 6.090096 3.348668 4.011377 36 H 2.442368 7.132773 10.547817 6.047846 6.851365 37 H 4.410477 8.649381 11.383055 6.625194 7.512087 38 H 6.753047 10.705056 12.721823 8.011626 9.059240 39 H 7.106786 9.642674 9.787540 5.758636 7.680053 40 H 4.915173 7.283341 7.966942 3.581806 5.776707 41 H 6.501267 4.497504 2.583732 2.248391 3.931257 42 H 8.764866 4.498131 2.587612 5.970602 5.889451 43 H 7.269893 2.557584 4.499277 5.745251 5.020656 44 H 3.696825 2.323786 6.411197 3.345480 2.051447 45 H 3.624876 3.890329 6.706640 2.569253 2.057716 46 H 4.223839 4.805354 5.409566 2.567364 5.213698 47 H 3.538365 4.576960 6.401309 3.903331 5.931492 48 H 4.648445 3.724827 4.678733 3.271884 5.180284 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850168 6.688056 0.000000 9 N 9.806919 12.012243 7.606814 0.000000 10 C 1.318931 1.355931 6.152044 10.862911 0.000000 11 C 2.201372 1.318655 5.760564 11.720585 2.082946 12 C 2.440303 3.587312 3.289197 9.910155 3.468031 13 C 3.198379 4.419655 2.953901 9.960682 4.224058 14 C 4.643607 5.818266 2.463259 10.008175 5.715118 15 C 5.691102 6.889027 3.133065 10.287396 6.726754 16 C 4.971747 6.463461 1.301535 8.865645 6.189079 17 C 6.463352 8.097431 2.300813 7.744386 7.715881 18 C 5.740756 7.617386 1.376348 6.843739 7.045044 19 C 8.882366 11.095664 6.465060 1.159412 9.992758 20 C 6.220390 8.289000 2.455741 5.377784 7.515730 21 C 7.228844 9.254539 3.729604 4.819515 8.482064 22 C 7.971660 10.079783 4.867797 3.501348 9.180808 23 C 7.830679 10.036691 5.070826 2.586423 9.011621 24 C 6.910938 9.155671 4.228666 3.501571 8.108567 25 C 6.047318 8.245385 2.849234 4.820626 7.316265 26 C 3.621504 4.165710 4.409968 11.310397 4.258715 27 C 4.000955 4.543324 5.167436 11.524404 4.470146 28 C 4.963309 4.962416 6.510122 12.848737 5.124795 29 C 5.550702 5.068412 7.178626 13.908653 5.573117 30 C 5.280354 4.723040 6.658394 13.740034 5.399003 31 C 4.366630 4.258786 5.336333 12.503076 4.762118 32 H 2.094527 2.144697 6.882947 10.891689 1.077439 33 H 3.224364 2.146996 6.088964 12.467922 3.140531 34 H 3.497294 5.417211 1.961378 8.143430 4.744522 35 H 5.063445 5.866782 3.314895 10.914416 6.005962 36 H 7.350902 8.954501 3.340553 7.705691 8.581849 37 H 7.624626 9.511818 4.075897 5.620156 8.857802 38 H 8.841224 10.899459 5.825720 3.483157 10.018217 39 H 7.088717 9.347362 4.861796 3.484089 8.221004 40 H 5.505094 7.690740 2.492026 5.631997 6.768368 41 H 3.954651 4.918784 4.919435 10.749368 4.542544 42 H 6.462075 5.754248 8.247098 14.916501 6.338919 43 H 6.035609 5.191846 7.413525 14.629852 6.057485 44 H 3.283743 3.899749 3.763707 10.633870 4.107080 45 H 2.618370 4.195359 2.695707 8.930984 3.814447 46 H 5.622682 7.074636 2.924621 9.531900 6.711120 47 H 6.651996 7.841412 3.442786 10.486231 7.718263 48 H 5.880033 6.795551 4.132800 11.228123 6.761207 11 12 13 14 15 11 C 0.000000 12 C 2.505598 0.000000 13 C 3.439189 1.547848 0.000000 14 C 4.696032 2.528896 1.560215 0.000000 15 C 5.866762 3.896903 2.549981 1.529060 0.000000 16 C 5.365708 2.892111 2.503811 1.499647 2.477763 17 C 7.054233 4.644500 4.772227 3.903890 4.682948 18 C 6.703068 4.263542 4.238403 3.656513 4.326005 19 C 10.730407 8.836025 8.881201 8.881423 9.192074 20 C 7.544449 5.242726 5.249836 4.912712 5.438165 21 C 8.531385 6.310016 6.508879 6.131032 6.725116 22 C 9.485487 7.381180 7.567857 7.321307 7.829390 23 C 9.564020 7.548686 7.585058 7.508314 7.869276 24 C 8.698362 6.686845 6.541425 6.558232 6.808997 25 C 7.652561 5.486670 5.287231 5.200067 5.508806 26 C 3.289556 2.527687 1.516854 2.516185 3.004255 27 C 4.022558 3.635855 2.525831 3.555045 3.567971 28 C 4.603087 4.771027 3.793505 4.696183 4.572078 29 C 4.614815 5.106170 4.334262 5.072558 5.081104 30 C 3.982029 4.384028 3.832058 4.406784 4.702384 31 C 3.266215 3.081938 2.546908 3.134049 3.707925 32 H 3.123147 4.454083 5.119033 6.635881 7.563696 33 H 1.077243 2.824371 3.702254 4.709039 5.898046 34 H 4.704559 2.636463 1.919523 2.479559 3.009412 35 H 4.634454 2.753581 2.157479 1.089609 2.153868 36 H 7.918857 5.584694 5.821968 4.936895 5.688628 37 H 8.707643 6.489515 6.815483 6.306817 7.009129 38 H 10.311817 8.253956 8.534819 8.253650 8.805269 39 H 9.001739 7.131087 6.870043 7.025346 7.144779 40 H 7.110046 4.979955 4.552444 4.566389 4.737510 41 H 4.531078 3.894723 2.722393 3.780364 3.654298 42 H 5.438205 6.153174 5.413613 6.115844 6.037355 43 H 4.437437 5.042197 4.676271 5.095376 5.453613 44 H 2.639287 1.086292 2.183257 2.663891 4.134568 45 H 3.272474 1.087350 2.157226 2.846429 4.213088 46 H 6.183547 4.175013 2.772060 2.157864 1.088363 47 H 6.752529 4.686168 3.498513 2.163465 1.088352 48 H 5.818322 4.236244 2.805425 2.165454 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424004 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598188 5.684330 0.000000 20 C 3.586475 2.530807 1.466031 4.218372 0.000000 21 C 4.714140 3.015043 2.496366 3.708429 1.398898 22 C 5.964675 4.392375 3.763908 2.446756 2.417185 23 C 6.305753 5.195472 4.257325 1.427011 2.791362 24 C 5.521176 4.938352 3.753450 2.446544 2.417684 25 C 4.140541 3.761302 2.479089 3.709139 1.398284 26 C 3.835222 6.192002 5.722785 10.258271 6.734836 27 C 4.828118 7.187915 6.530293 10.534384 7.363101 28 C 6.071573 8.466909 7.874901 11.877260 8.739299 29 C 6.522909 8.911634 8.507855 12.898881 9.517911 30 C 5.829156 8.135074 7.910539 12.682331 9.047123 31 C 4.500095 6.782020 6.560222 11.426469 7.714723 32 H 7.059152 8.501165 7.732535 10.104440 8.038464 33 H 5.474178 7.182768 7.017722 11.440529 8.010877 34 H 2.470413 4.214223 3.203582 7.088295 3.802817 35 H 2.117633 4.259896 4.326776 9.774112 5.691210 36 H 3.478418 1.076108 2.207426 6.598736 2.934297 37 H 4.825387 2.718493 2.721970 4.570562 2.155807 38 H 6.851481 5.050261 4.634625 2.667530 3.396653 39 H 6.157528 5.876051 4.619404 2.667717 3.397225 40 H 3.756306 4.032637 2.677027 4.580285 2.144396 41 H 4.847960 7.102644 6.268710 9.801452 6.920540 42 H 7.580102 9.971396 9.579862 13.921195 10.586363 43 H 6.474589 8.684638 8.601618 13.555117 9.809016 44 H 3.044663 4.662595 4.599673 9.535531 5.744110 45 H 2.631724 3.929788 3.455200 7.854432 4.314572 46 H 2.745175 4.782438 4.140495 8.473091 5.014398 47 H 2.699076 4.526498 4.395760 9.382119 5.560803 48 H 3.427876 5.713621 5.374972 10.150530 6.475046 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398733 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409166 2.782548 2.404167 1.382318 0.000000 26 C 8.015546 9.053892 8.999615 7.885095 6.674491 27 C 8.706661 9.619002 9.369426 8.139095 7.046806 28 C 10.083649 11.000486 10.732972 9.484296 8.412893 29 C 10.820407 11.833999 11.694269 10.505147 9.356448 30 C 10.279641 11.387092 11.407709 10.316557 9.085716 31 C 8.923656 10.050495 10.126532 9.085021 7.826037 32 H 8.965678 9.529354 9.243687 8.345671 7.704863 33 H 8.978345 10.028685 10.214849 9.380468 8.252704 34 H 5.149282 6.027657 5.844179 4.703427 3.517938 35 H 6.802478 8.064210 8.377848 7.511497 6.139665 36 H 2.909848 4.235147 5.267318 5.289046 4.294304 37 H 1.080593 2.125986 3.378666 3.863252 3.393437 38 H 2.140080 1.080150 2.152057 3.399740 3.862680 39 H 3.863054 3.400052 2.151032 1.080278 2.141443 40 H 3.386423 3.862165 3.383966 2.136466 1.079650 41 H 8.286430 9.087108 8.705400 7.418652 6.423789 42 H 11.894966 12.899897 12.734400 11.525869 10.396885 43 H 10.990517 12.148181 12.253564 11.212372 9.951695 44 H 6.708050 7.877800 8.206758 7.445629 6.197790 45 H 5.310507 6.356047 6.568214 5.796782 4.630998 46 H 6.362738 7.338456 7.212602 6.061684 4.841984 47 H 6.749166 7.894602 8.044644 7.085024 5.784455 48 H 7.780695 8.868318 8.852732 7.736706 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398451 1.382434 0.000000 29 C 2.817434 2.425220 1.382135 0.000000 30 C 2.437821 2.783549 2.376696 1.387991 0.000000 31 C 1.390005 2.373276 2.711016 2.385955 1.380406 32 H 5.138878 5.137939 5.713285 6.260084 6.255612 33 H 3.393617 4.307118 4.736732 4.448136 3.557720 34 H 3.181746 3.591554 4.973209 5.854978 5.614911 35 H 2.709666 3.938208 4.876670 4.949804 4.038888 36 H 7.234985 8.256594 9.528856 9.938502 9.113510 37 H 8.326249 9.154249 10.513608 11.135752 10.472787 38 H 10.034516 10.646454 12.028848 12.830302 12.335255 39 H 8.101099 8.172839 9.469724 10.584713 10.536168 40 H 5.845680 6.097711 7.445909 8.444742 8.270219 41 H 2.141698 1.078127 2.141736 3.396441 3.861580 42 H 3.896823 3.396524 2.140649 1.079625 2.158277 43 H 3.400985 3.862811 3.370988 2.159105 1.079827 44 H 2.898855 4.197621 5.176186 5.236962 4.263404 45 H 3.443765 4.433353 5.668874 6.124773 5.451777 46 H 3.360000 3.611680 4.716564 5.485194 5.324295 47 H 3.995957 4.611068 5.522612 5.912989 5.448142 48 H 2.664150 3.038895 3.795291 4.214892 3.949857 31 32 33 34 35 31 C 0.000000 32 H 5.717919 0.000000 33 H 2.931812 4.152749 0.000000 34 H 4.416210 5.388129 5.246101 0.000000 35 H 2.804240 7.004664 4.399265 3.488794 0.000000 36 H 7.763651 9.348550 8.016866 5.250594 5.199776 37 H 9.098714 9.414483 9.050937 5.696830 6.828834 38 H 10.984111 10.350656 10.833088 7.057663 8.936638 39 H 9.377390 8.349971 9.752925 4.963961 8.038065 40 H 7.067297 7.169649 7.724728 2.691085 5.585007 41 H 3.358319 5.064833 5.006394 3.154325 4.414018 42 H 3.376735 6.943708 5.221905 6.904319 5.947142 43 H 2.129379 6.934347 3.784878 6.532447 4.530447 44 H 2.971926 5.153362 2.541381 3.533736 2.451209 45 H 4.131005 4.682198 3.705271 2.395438 3.255520 46 H 4.353233 7.438491 6.391782 2.552946 3.054029 47 H 4.500955 8.579744 6.691589 3.837328 2.508602 48 H 3.199552 7.595444 5.774758 3.652661 2.478177 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686213 2.449349 0.000000 39 H 6.304020 4.943498 4.291479 0.000000 40 H 4.768740 4.285788 4.942307 2.466018 0.000000 41 H 8.175898 8.844793 10.138257 7.348426 5.422701 42 H 10.993707 12.213757 13.900973 11.566722 9.466256 43 H 9.610315 11.099099 13.062667 11.485736 9.182442 44 H 5.522606 6.719527 8.685233 7.983233 5.777286 45 H 4.826405 5.503111 7.206626 6.318600 4.272338 46 H 5.800063 6.802175 8.358522 6.287263 3.970774 47 H 5.429677 6.936599 8.818278 7.499633 5.132973 48 H 6.718211 8.072409 9.857012 7.990485 5.625089 41 42 43 44 45 41 H 0.000000 42 H 4.276777 0.000000 43 H 4.940923 2.517409 0.000000 44 H 4.657589 6.246427 4.715526 0.000000 45 H 4.478328 7.181658 6.118513 1.767090 0.000000 46 H 3.371466 6.436858 6.187878 4.651635 4.331882 47 H 4.720214 6.816431 6.074746 4.766753 4.906362 48 H 3.315837 5.103983 4.705261 4.427659 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389081 0.0704136 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6456720462 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6058200510 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000048 -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3462 23. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2575 503. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000005607 0.000002224 2 9 0.000003024 0.000004367 0.000001742 3 9 -0.000001797 -0.000002761 -0.000001981 4 8 -0.000001487 -0.000001836 -0.000000553 5 7 0.000005057 0.000000732 -0.000000283 6 7 0.000004773 -0.000004436 -0.000001614 7 7 0.000008286 -0.000002577 -0.000000636 8 7 -0.000002278 0.000002025 0.000000433 9 7 -0.000004223 -0.000007344 -0.000003391 10 6 0.000005997 -0.000005271 -0.000000647 11 6 0.000005722 -0.000001413 0.000001532 12 6 0.000002647 -0.000001010 0.000000642 13 6 0.000000688 0.000002218 -0.000000448 14 6 -0.000002057 0.000001852 0.000000777 15 6 -0.000003351 0.000004257 0.000001473 16 6 0.000000942 0.000002706 0.000000855 17 6 -0.000000562 0.000004232 0.000001656 18 6 -0.000000818 0.000001165 0.000000466 19 6 -0.000001962 -0.000006164 -0.000002531 20 6 -0.000001575 -0.000000414 -0.000000236 21 6 -0.000000906 0.000000135 -0.000000645 22 6 -0.000000689 -0.000002279 -0.000001151 23 6 -0.000003700 -0.000003629 -0.000001716 24 6 -0.000003325 -0.000004369 -0.000001707 25 6 -0.000003576 -0.000002134 -0.000001005 26 6 0.000000335 0.000000631 0.000000552 27 6 -0.000000990 -0.000000761 -0.000000774 28 6 -0.000002757 -0.000000467 0.000001419 29 6 0.000000172 0.000001117 -0.000000213 30 6 0.000001656 0.000002608 0.000000850 31 6 0.000001195 0.000002625 0.000002029 32 1 0.000006570 -0.000006363 -0.000001775 33 1 0.000006834 0.000000607 0.000001060 34 1 -0.000001324 -0.000000931 -0.000000724 35 1 -0.000000180 0.000004696 0.000001983 36 1 0.000000200 0.000004759 0.000001985 37 1 0.000000140 0.000001734 0.000000620 38 1 -0.000000738 -0.000001712 -0.000000789 39 1 -0.000004536 -0.000005796 -0.000002716 40 1 -0.000003545 -0.000002382 -0.000001520 41 1 -0.000002226 -0.000002256 -0.000001407 42 1 -0.000000307 0.000001068 0.000000482 43 1 0.000002338 0.000004204 0.000001912 44 1 0.000003962 0.000002556 0.000001080 45 1 0.000003123 0.000000336 0.000000563 46 1 -0.000005302 0.000001661 -0.000000000 47 1 -0.000005311 0.000004890 0.000001259 48 1 -0.000004211 0.000003519 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008286 RMS 0.000002841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001231 RMS 0.000000254 Search for a local minimum. Step number 20 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -3.87D-10 DEPred=-2.51D-10 R= 1.54D+00 Trust test= 1.54D+00 RLast= 1.36D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00258 0.00353 0.00400 0.00724 Eigenvalues --- 0.00862 0.01114 0.01317 0.01680 0.01779 Eigenvalues --- 0.01839 0.01881 0.01932 0.02115 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02230 0.02239 Eigenvalues --- 0.02251 0.02258 0.02262 0.02272 0.02282 Eigenvalues --- 0.02297 0.02306 0.02314 0.02320 0.02475 Eigenvalues --- 0.02541 0.02639 0.02695 0.03844 0.04566 Eigenvalues --- 0.04765 0.05001 0.05382 0.05497 0.05607 Eigenvalues --- 0.05696 0.05976 0.06031 0.06596 0.07261 Eigenvalues --- 0.07587 0.08312 0.08700 0.09606 0.12741 Eigenvalues --- 0.15363 0.15681 0.15883 0.15975 0.15992 Eigenvalues --- 0.15998 0.16000 0.16000 0.16004 0.16006 Eigenvalues --- 0.16043 0.16106 0.16166 0.16335 0.16939 Eigenvalues --- 0.19000 0.19694 0.20788 0.22031 0.22350 Eigenvalues --- 0.22725 0.23004 0.23299 0.23574 0.23951 Eigenvalues --- 0.24125 0.24540 0.24885 0.24991 0.25053 Eigenvalues --- 0.25162 0.25375 0.25796 0.26116 0.26632 Eigenvalues --- 0.29531 0.29962 0.30963 0.31085 0.32235 Eigenvalues --- 0.33562 0.34268 0.34707 0.34957 0.35018 Eigenvalues --- 0.35058 0.35144 0.35370 0.35834 0.35950 Eigenvalues --- 0.35962 0.35997 0.36034 0.36043 0.36198 Eigenvalues --- 0.36392 0.36463 0.36582 0.36937 0.38467 Eigenvalues --- 0.39427 0.40578 0.41485 0.42201 0.42927 Eigenvalues --- 0.43549 0.43819 0.46102 0.46218 0.46930 Eigenvalues --- 0.47038 0.47341 0.47592 0.47868 0.48283 Eigenvalues --- 0.48852 0.49285 0.50078 0.52618 0.52761 Eigenvalues --- 0.53662 0.54012 0.54858 0.56794 0.60247 Eigenvalues --- 0.64610 0.67810 1.28904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.65577362D-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= 2.14858566D-03 Quartic linear search produced a step of 0.08233. Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05279 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56209 A2 1.85429 -0.00000 0.00000 -0.00000 -0.00000 1.85429 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15041 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87804 -0.00000 -0.00000 -0.00000 -0.00000 1.87804 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93274 0.00000 -0.00000 0.00000 -0.00000 1.93274 A19 1.89599 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00000 0.00000 1.91360 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92782 A23 1.86738 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 -0.00000 0.00000 0.00000 1.91474 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92876 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 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0.00000 3.13424 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00188 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.056564D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103231 6.706982 2 9 0 -1.697994 11.030848 3.033285 3 9 0 2.321135 9.169647 -0.074237 4 8 0 1.177311 8.315353 4.492362 5 7 0 1.079637 11.286688 4.980782 6 7 0 2.365410 11.070367 5.325642 7 7 0 2.158629 13.025033 4.211870 8 7 0 -0.480503 7.326309 6.511775 9 7 0 3.577044 4.014959 12.028564 10 6 0 2.968304 12.140108 4.844234 11 6 0 0.977300 12.448339 4.315500 12 6 0 0.046887 10.313839 5.240845 13 6 0 0.063474 9.133634 4.239508 14 6 0 -1.258129 8.319272 4.395887 15 6 0 -1.262491 7.089592 3.487104 16 6 0 -1.427894 7.895399 5.824331 17 6 0 -2.170507 7.374899 8.072309 18 6 0 -0.877192 7.027859 7.795481 19 6 0 2.820726 4.525113 11.313048 20 6 0 0.069109 6.385314 8.712486 21 6 0 -0.209354 6.270730 10.078591 22 6 0 0.686378 5.659812 10.934064 23 6 0 1.889809 5.153176 10.432542 24 6 0 2.181362 5.264821 9.070366 25 6 0 1.275704 5.875483 8.223206 26 6 0 0.192745 9.629660 2.811890 27 6 0 1.221326 9.171604 1.995013 28 6 0 1.317692 9.627915 0.693623 29 6 0 0.424044 10.533346 0.153359 30 6 0 -0.604324 11.000321 0.960151 31 6 0 -0.697961 10.542397 2.259019 32 1 0 4.028988 12.289470 4.960484 33 1 0 0.037563 12.824214 3.946632 34 1 0 0.991853 7.854105 5.328305 35 1 0 -2.085139 8.975085 4.125310 36 1 0 -2.727331 7.232280 8.982042 37 1 0 -1.127553 6.672520 10.482518 38 1 0 0.464506 5.577907 11.988003 39 1 0 3.110662 4.872279 8.683956 40 1 0 1.494894 5.956690 7.169164 41 1 0 1.937671 8.464732 2.381716 42 1 0 0.534529 10.864768 -0.868181 43 1 0 -1.328875 11.713525 0.596292 44 1 0 -0.907578 10.831564 5.209407 45 1 0 0.199083 9.921081 6.243296 46 1 0 -0.412044 6.452207 3.721656 47 1 0 -2.177999 6.518099 3.627647 48 1 0 -1.197695 7.387416 2.442129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626079 5.410559 0.000000 4 O 4.647037 4.215471 4.784556 0.000000 5 N 5.382575 3.401974 5.619288 3.012794 0.000000 6 N 6.201902 4.665588 5.724805 3.113846 1.348679 7 N 7.487685 4.498819 5.767245 4.818998 2.185702 8 N 2.551100 5.225494 7.390712 2.793669 4.523559 9 N 9.328375 12.568364 13.214610 9.002580 10.430068 10 C 7.364329 5.126825 5.782199 4.237950 2.077026 11 C 6.297025 3.287941 5.641410 4.141601 1.342574 12 C 3.966815 2.903796 5.893342 2.414960 1.442443 13 C 3.993440 2.856074 4.868955 1.405046 2.493535 14 C 2.844646 3.066400 5.789324 2.437354 3.822670 15 C 3.752989 3.991129 5.463713 2.909583 5.033116 16 C 1.731164 4.206416 7.104367 2.955943 4.301177 17 C 1.711870 6.243476 9.474290 4.990828 5.951728 18 C 2.538386 6.275042 8.760651 4.097465 5.467114 19 C 8.171589 11.458529 12.308190 7.974239 9.425916 20 C 3.975443 7.546984 9.488448 4.771018 6.242616 21 C 4.688199 8.631982 10.857579 6.108132 7.266979 22 C 6.059625 9.846602 11.669364 6.984872 8.201095 23 C 6.749037 10.107836 11.256575 6.767034 8.246092 24 C 6.283988 9.205586 9.944394 5.592136 7.362159 25 C 4.971896 7.896578 8.988437 4.458906 6.311331 26 C 5.204103 2.363733 3.615437 2.349630 2.869914 27 C 6.352210 3.613478 2.343369 2.640427 3.661758 28 C 7.503048 4.066521 1.344067 4.021560 4.603035 29 C 7.740916 3.611720 2.347430 4.930908 4.929639 30 C 6.833822 2.344127 3.602726 4.781192 4.368433 31 C 5.531202 1.355778 4.055055 3.669359 3.334939 32 H 8.283799 6.172240 6.164291 4.913737 3.115230 33 H 6.208992 2.657541 5.893891 4.682593 2.125881 34 H 4.138760 4.753324 5.717088 0.972597 3.451247 35 H 2.844881 2.359780 6.090099 3.348665 4.011377 36 H 2.442368 7.132767 10.547824 6.047851 6.851373 37 H 4.410474 8.649364 11.383065 6.625200 7.512079 38 H 6.753046 10.705043 12.721843 8.011637 9.059234 39 H 7.106786 9.642677 9.787577 5.758651 7.680052 40 H 4.915173 7.283344 7.966971 3.581818 5.776706 41 H 6.501271 4.497505 2.583729 2.248397 3.931260 42 H 8.764863 4.498130 2.587613 5.970604 5.889442 43 H 7.269888 2.557583 4.499277 5.745251 5.020645 44 H 3.696825 2.323785 6.411197 3.345480 2.051446 45 H 3.624889 3.890328 6.706637 2.569253 2.057717 46 H 4.223832 4.805358 5.409579 2.567363 5.213705 47 H 3.538354 4.576961 6.401317 3.903327 5.931493 48 H 4.648435 3.724830 4.678740 3.271877 5.180282 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850166 6.688052 0.000000 9 N 9.806937 12.012245 7.606818 0.000000 10 C 1.318931 1.355932 6.152042 10.862928 0.000000 11 C 2.201372 1.318656 5.760556 11.720576 2.082946 12 C 2.440302 3.587314 3.289185 9.910147 3.468031 13 C 3.198364 4.419663 2.953902 9.960693 4.224052 14 C 4.643598 5.818271 2.463262 10.008185 5.715115 15 C 5.691086 6.889035 3.133077 10.287420 6.726748 16 C 4.971747 6.463460 1.301535 8.865648 6.189079 17 C 6.463374 8.097433 2.300813 7.744384 7.715897 18 C 5.740771 7.617386 1.376349 6.843740 7.045054 19 C 8.882382 11.095663 6.465062 1.159412 9.992771 20 C 6.220405 8.288999 2.455743 5.377785 7.515741 21 C 7.228863 9.254532 3.729604 4.819513 8.482075 22 C 7.971679 10.079777 4.867798 3.501346 9.180820 23 C 7.830694 10.036690 5.070828 2.586424 9.011634 24 C 6.910948 9.155675 4.228669 3.501574 8.108578 25 C 6.047327 8.245389 2.849237 4.820629 7.316274 26 C 3.621471 4.165717 4.409970 11.310412 4.258696 27 C 4.000914 4.543336 5.167444 11.524432 4.470124 28 C 4.963263 4.962423 6.510129 12.848768 5.124764 29 C 5.550658 5.068412 7.178632 13.908677 5.573083 30 C 5.280316 4.723033 6.658395 13.740047 5.398971 31 C 4.366597 4.258780 5.336333 12.503085 4.762092 32 H 2.094528 2.144696 6.882949 10.891719 1.077439 33 H 3.224363 2.146998 6.088951 12.467900 3.140531 34 H 3.497286 5.417221 1.961378 8.143447 4.744523 35 H 5.063437 5.866783 3.314896 10.914421 6.005956 36 H 7.350931 8.954504 3.340554 7.705686 8.581870 37 H 7.624646 9.511805 4.075895 5.620153 8.857811 38 H 8.841245 10.899449 5.825721 3.483152 10.018229 39 H 7.088721 9.347369 4.861799 3.484094 8.221013 40 H 5.505095 7.690748 2.492029 5.632002 6.768374 41 H 3.954616 4.918803 4.919447 10.749405 4.542530 42 H 6.462030 5.754247 8.247105 14.916528 6.338883 43 H 6.035573 5.191834 7.413525 14.629860 6.057453 44 H 3.283746 3.899745 3.763691 10.633854 4.107079 45 H 2.618381 4.195358 2.695693 8.930970 3.814451 46 H 5.622671 7.074652 2.924638 9.531932 6.711121 47 H 6.651985 7.841419 3.442803 10.486260 7.718258 48 H 5.880008 6.795558 4.132810 11.228150 6.761193 11 12 13 14 15 11 C 0.000000 12 C 2.505598 0.000000 13 C 3.439203 1.547848 0.000000 14 C 4.696041 2.528896 1.560216 0.000000 15 C 5.866777 3.896902 2.549981 1.529058 0.000000 16 C 5.365705 2.892107 2.503811 1.499647 2.477764 17 C 7.054225 4.644501 4.772230 3.903889 4.682947 18 C 6.703059 4.263537 4.238406 3.656515 4.326012 19 C 10.730396 8.836016 8.881209 8.881431 9.192095 20 C 7.544439 5.242718 5.249841 4.912716 5.438178 21 C 8.531366 6.310006 6.508882 6.131034 6.725127 22 C 9.485469 7.381169 7.567862 7.321311 7.829404 23 C 9.564009 7.548676 7.585065 7.508321 7.869295 24 C 8.698358 6.686837 6.541434 6.558241 6.809018 25 C 7.652558 5.486663 5.287239 5.200075 5.508825 26 C 3.289577 2.527686 1.516853 2.516187 3.004259 27 C 4.022586 3.635854 2.525831 3.555048 3.567977 28 C 4.603113 4.771023 3.793504 4.696185 4.572085 29 C 4.614836 5.106168 4.334261 5.072561 5.081112 30 C 3.982042 4.384025 3.832056 4.406787 4.702391 31 C 3.266225 3.081935 2.546906 3.134051 3.707931 32 H 3.123147 4.454083 5.119025 6.635876 7.563686 33 H 1.077243 2.824369 3.702274 4.709050 5.898068 34 H 4.704569 2.636456 1.919521 2.479557 3.009413 35 H 4.634458 2.753582 2.157479 1.089609 2.153867 36 H 7.918849 5.584697 5.821973 4.936894 5.688625 37 H 8.707617 6.489503 6.815483 6.306816 7.009135 38 H 10.311793 8.253944 8.534823 8.253652 8.805282 39 H 9.001739 7.131080 6.870052 7.025356 7.144803 40 H 7.110049 4.979948 4.552452 4.566398 4.737531 41 H 4.531110 3.894725 2.722395 3.780368 3.654304 42 H 5.438225 6.153172 5.413613 6.115847 6.037363 43 H 4.437444 5.042194 4.676270 5.095379 5.453620 44 H 2.639279 1.086292 2.183257 2.663890 4.134567 45 H 3.272468 1.087350 2.157227 2.846432 4.213089 46 H 6.183569 4.175015 2.772064 2.157864 1.088362 47 H 6.752540 4.686167 3.498514 2.163464 1.088353 48 H 5.818338 4.236242 2.805422 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714140 3.015041 2.496366 3.708430 1.398897 22 C 5.964676 4.392374 3.763908 2.446756 2.417185 23 C 6.305755 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835222 6.192004 5.722789 10.258283 6.734842 27 C 4.828120 7.187921 6.530302 10.534407 7.363115 28 C 6.071574 8.466913 7.874909 11.877284 8.739312 29 C 6.522911 8.911636 8.507861 12.898900 9.517921 30 C 5.829156 8.135073 7.910541 12.682341 9.047127 31 C 4.500094 6.782018 6.560222 11.426474 7.714724 32 H 7.059154 8.501189 7.732552 10.104465 8.038484 33 H 5.474170 7.182745 7.017703 11.440506 8.010855 34 H 2.470409 4.214228 3.203587 7.088309 3.802827 35 H 2.117632 4.259892 4.326774 9.774116 5.691210 36 H 3.478419 1.076108 2.207426 6.598734 2.934295 37 H 4.825385 2.718491 2.721969 4.570563 2.155806 38 H 6.851481 5.050260 4.634625 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032635 2.677026 4.580286 2.144394 41 H 4.847965 7.102655 6.268725 9.801483 6.920560 42 H 7.580104 9.971398 9.579868 13.921216 10.586374 43 H 6.474588 8.684634 8.601617 13.555122 9.809017 44 H 3.044655 4.662589 4.599660 9.535513 5.744094 45 H 2.631724 3.929795 3.455196 7.854417 4.314561 46 H 2.745177 4.782440 4.140506 8.473118 5.014416 47 H 2.699081 4.526498 4.395770 9.382145 5.560819 48 H 3.427875 5.713619 5.374977 10.150552 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015550 9.053898 8.999626 7.885109 6.674502 27 C 8.706673 9.619017 9.369446 8.139118 7.046826 28 C 10.083659 11.000501 10.732993 9.484320 8.412914 29 C 10.820413 11.834009 11.694285 10.505168 9.356466 30 C 10.279639 11.387093 11.407716 10.316569 9.085727 31 C 8.923653 10.050494 10.126536 9.085029 7.826044 32 H 8.965701 9.529379 9.243711 8.345690 7.704879 33 H 8.978310 10.028651 10.214826 9.380456 8.252693 34 H 5.149291 6.027667 5.844192 4.703440 3.517950 35 H 6.802474 8.064209 8.377850 7.511502 6.139670 36 H 2.909847 4.235145 5.267315 5.289042 4.294301 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286450 9.087132 8.705428 7.418683 6.423816 42 H 11.894972 12.899907 12.734418 11.525892 10.396904 43 H 10.990512 12.148178 12.253568 11.212381 9.951703 44 H 6.708031 7.877780 8.206741 7.445615 6.197777 45 H 5.310496 6.356035 6.568200 5.796767 4.630985 46 H 6.362755 7.338477 7.212628 6.061711 4.842010 47 H 6.749180 7.894621 8.044667 7.085050 5.784478 48 H 7.780704 8.868332 8.852751 7.736728 6.467186 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398451 1.382433 0.000000 29 C 2.817435 2.425220 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373276 2.711015 2.385956 1.380406 32 H 5.138853 5.137906 5.713240 6.260036 6.255570 33 H 3.393655 4.307165 4.736784 4.448187 3.557762 34 H 3.181747 3.591559 4.973213 5.854981 5.614911 35 H 2.709667 3.938210 4.876672 4.949806 4.038890 36 H 7.234988 8.256600 9.528859 9.938503 9.113508 37 H 8.326247 9.154256 10.513613 11.135752 10.472780 38 H 10.034520 10.646468 12.028861 12.830309 12.335254 39 H 8.101115 8.172866 9.469753 10.584738 10.536184 40 H 5.845694 6.097733 7.445933 8.444763 8.270234 41 H 2.141699 1.078127 2.141734 3.396441 3.861580 42 H 3.896824 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862811 3.370988 2.159105 1.079828 44 H 2.898856 4.197622 5.176186 5.236962 4.263404 45 H 3.443764 4.433351 5.668871 6.124770 5.451774 46 H 3.360008 3.611691 4.716576 5.485206 5.324305 47 H 3.995961 4.611073 5.522618 5.912996 5.448147 48 H 2.664152 3.038898 3.795297 4.214900 3.949864 31 32 33 34 35 31 C 0.000000 32 H 5.717887 0.000000 33 H 2.931846 4.152749 0.000000 34 H 4.416209 5.388130 5.246111 0.000000 35 H 2.804242 7.004657 4.399271 3.488793 0.000000 36 H 7.763649 9.348580 8.016840 5.250600 5.199771 37 H 9.098705 9.414505 9.050892 5.696837 6.828826 38 H 10.984107 10.350683 10.833047 7.057673 8.936634 39 H 9.377401 8.349987 9.752920 4.963973 8.038072 40 H 7.067308 7.169659 7.724728 2.691096 5.585014 41 H 3.358319 5.064807 5.006442 3.154334 4.414022 42 H 3.376735 6.943656 5.221956 6.904323 5.947144 43 H 2.129379 6.934305 3.784912 6.532446 4.530449 44 H 2.971925 5.153362 2.541367 3.533729 2.451210 45 H 4.131002 4.682206 3.705258 2.395430 3.255525 46 H 4.353241 7.438488 6.391810 2.552953 3.054029 47 H 4.500959 8.579736 6.691604 3.837332 2.508599 48 H 3.199558 7.595424 5.774787 3.652661 2.478174 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768736 4.285786 4.942306 2.466019 0.000000 41 H 8.175909 8.844808 10.138280 7.348459 5.422728 42 H 10.993707 12.213756 13.900981 11.566750 9.466279 43 H 9.610309 11.099087 13.062661 11.485750 9.182454 44 H 5.522601 6.719505 8.685211 7.983221 5.777276 45 H 4.826415 5.503101 7.206613 6.318584 4.272324 46 H 5.800063 6.802187 8.358543 6.287293 3.970801 47 H 5.429674 6.936609 8.818296 7.499661 5.132997 48 H 6.718208 8.072413 9.857025 7.990510 5.625111 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940923 2.517408 0.000000 44 H 4.657593 6.246427 4.715525 0.000000 45 H 4.478330 7.181655 6.118510 1.767089 0.000000 46 H 3.371477 6.436870 6.187887 4.651636 4.331885 47 H 4.720219 6.816437 6.074750 4.766751 4.906366 48 H 3.315838 5.103992 4.705268 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768913 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389088 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6455017526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6056497653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000024 -0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 4.65D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.83D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000143 0.000005612 0.000002315 2 9 0.000002987 0.000004420 0.000001879 3 9 -0.000002290 -0.000002603 -0.000001658 4 8 -0.000000732 -0.000001902 -0.000000790 5 7 0.000004354 -0.000000803 -0.000000321 6 7 0.000004838 -0.000003627 -0.000000676 7 7 0.000007758 -0.000002836 0.000000310 8 7 -0.000001928 0.000001248 0.000000126 9 7 -0.000003940 -0.000007428 -0.000003523 10 6 0.000006299 -0.000004975 -0.000001689 11 6 0.000006088 -0.000001436 0.000000595 12 6 0.000002988 -0.000000064 0.000000673 13 6 0.000000091 0.000001738 0.000000182 14 6 -0.000001362 0.000002997 0.000000858 15 6 -0.000004003 0.000003785 0.000001217 16 6 -0.000000087 0.000002746 0.000001422 17 6 -0.000000562 0.000004105 0.000001395 18 6 -0.000000907 0.000001864 0.000000655 19 6 -0.000002727 -0.000005857 -0.000002443 20 6 -0.000001660 -0.000000180 -0.000000290 21 6 -0.000000861 -0.000000011 -0.000000086 22 6 -0.000001376 -0.000001905 -0.000001120 23 6 -0.000002914 -0.000003973 -0.000001847 24 6 -0.000003574 -0.000004156 -0.000002096 25 6 -0.000002869 -0.000002521 -0.000001209 26 6 0.000000375 0.000000581 0.000000478 27 6 -0.000000938 -0.000001015 -0.000000358 28 6 -0.000002167 -0.000000388 0.000000191 29 6 0.000000216 0.000001005 0.000000095 30 6 0.000001438 0.000002656 0.000001268 31 6 0.000001037 0.000002799 0.000001222 32 1 0.000006589 -0.000006584 -0.000001824 33 1 0.000006964 0.000000995 0.000001191 34 1 -0.000001232 -0.000001078 -0.000000607 35 1 -0.000000217 0.000004645 0.000001999 36 1 0.000000220 0.000004768 0.000001942 37 1 0.000000176 0.000001605 0.000000663 38 1 -0.000000835 -0.000001687 -0.000000705 39 1 -0.000004393 -0.000005843 -0.000002826 40 1 -0.000003459 -0.000002467 -0.000001505 41 1 -0.000002296 -0.000002220 -0.000001175 42 1 -0.000000199 0.000001034 0.000000448 43 1 0.000002373 0.000004167 0.000001946 44 1 0.000003997 0.000002417 0.000001148 45 1 0.000003110 0.000000175 0.000000478 46 1 -0.000005071 0.000001695 0.000000092 47 1 -0.000005041 0.000005069 0.000001257 48 1 -0.000004114 0.000003434 0.000000701 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007758 RMS 0.000002804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000624 RMS 0.000000139 Search for a local minimum. Step number 21 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 21 DE= -9.28D-11 DEPred=-9.06D-11 R= 1.02D+00 Trust test= 1.02D+00 RLast= 9.80D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00214 0.00256 0.00346 0.00387 0.00697 Eigenvalues --- 0.00862 0.01110 0.01323 0.01679 0.01768 Eigenvalues --- 0.01840 0.01876 0.01934 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02252 0.02257 0.02262 0.02271 0.02282 Eigenvalues --- 0.02297 0.02308 0.02314 0.02321 0.02536 Eigenvalues --- 0.02553 0.02661 0.02695 0.03816 0.04602 Eigenvalues --- 0.04782 0.04978 0.05371 0.05506 0.05616 Eigenvalues --- 0.05696 0.05974 0.06032 0.06613 0.06994 Eigenvalues --- 0.07548 0.08360 0.08575 0.09605 0.12747 Eigenvalues --- 0.15360 0.15660 0.15876 0.15975 0.15990 Eigenvalues --- 0.15997 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16046 0.16128 0.16286 0.16293 0.16952 Eigenvalues --- 0.19089 0.19727 0.20472 0.22034 0.22289 Eigenvalues --- 0.22711 0.23016 0.23177 0.23577 0.23956 Eigenvalues --- 0.24163 0.24534 0.24899 0.24992 0.25071 Eigenvalues --- 0.25163 0.25449 0.25805 0.26066 0.26584 Eigenvalues --- 0.29458 0.30014 0.30974 0.31248 0.32255 Eigenvalues --- 0.33629 0.34252 0.34693 0.34947 0.35026 Eigenvalues --- 0.35069 0.35135 0.35344 0.35834 0.35949 Eigenvalues --- 0.35964 0.35997 0.36036 0.36040 0.36201 Eigenvalues --- 0.36393 0.36470 0.36587 0.36981 0.38542 Eigenvalues --- 0.39157 0.40884 0.41476 0.42212 0.42930 Eigenvalues --- 0.43516 0.44095 0.46109 0.46223 0.46857 Eigenvalues --- 0.47169 0.47421 0.47633 0.47870 0.48283 Eigenvalues --- 0.48861 0.49477 0.50137 0.52578 0.52818 Eigenvalues --- 0.53724 0.53955 0.54734 0.56550 0.60195 Eigenvalues --- 0.64824 0.67432 1.28850 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-2.13862220D-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= 2.14238018D-03 Quartic linear search produced a step of 0.84767. Iteration 1 RMS(Cart)= 0.00005915 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 -0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23740 A6 1.78479 0.00000 -0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87804 -0.00000 -0.00000 -0.00000 -0.00001 1.87803 A17 1.88559 0.00000 0.00000 0.00001 0.00001 1.88559 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91360 0.00000 0.00000 0.00001 0.00001 1.91361 A22 1.92782 -0.00000 -0.00000 0.00000 -0.00000 1.92782 A23 1.86739 -0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91474 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-2.388713D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103175 6.706956 2 9 0 -1.697959 11.030862 3.033322 3 9 0 2.321141 9.169664 -0.074239 4 8 0 1.177308 8.315296 4.492342 5 7 0 1.079653 11.286664 4.980767 6 7 0 2.365458 11.070315 5.325489 7 7 0 2.158575 13.025067 4.211888 8 7 0 -0.480505 7.326304 6.511775 9 7 0 3.577044 4.015023 12.028603 10 6 0 2.968311 12.140084 4.844093 11 6 0 0.977255 12.448365 4.315584 12 6 0 0.046923 10.313799 5.240859 13 6 0 0.063486 9.133605 4.239508 14 6 0 -1.258132 8.319264 4.395883 15 6 0 -1.262519 7.089595 3.487086 16 6 0 -1.427898 7.895381 5.824324 17 6 0 -2.170529 7.374851 8.072288 18 6 0 -0.877203 7.027842 7.795475 19 6 0 2.820726 4.525162 11.313077 20 6 0 0.069100 6.385314 8.712489 21 6 0 -0.209372 6.270730 10.078592 22 6 0 0.686363 5.659827 10.934073 23 6 0 1.889806 5.153208 10.432562 24 6 0 2.181367 5.264853 9.070388 25 6 0 1.275706 5.875499 8.223220 26 6 0 0.192758 9.629651 2.811898 27 6 0 1.221333 9.171596 1.995011 28 6 0 1.317704 9.627930 0.693631 29 6 0 0.424067 10.533383 0.153383 30 6 0 -0.604293 11.000357 0.960185 31 6 0 -0.697936 10.542411 2.259046 32 1 0 4.029007 12.289435 4.960250 33 1 0 0.037484 12.824267 3.946827 34 1 0 0.991858 7.854059 5.328292 35 1 0 -2.085132 8.975094 4.125318 36 1 0 -2.727362 7.232216 8.982013 37 1 0 -1.127579 6.672509 10.482512 38 1 0 0.464484 5.577922 11.988011 39 1 0 3.110676 4.872325 8.683986 40 1 0 1.494903 5.956708 7.169179 41 1 0 1.937670 8.464707 2.381700 42 1 0 0.534556 10.864823 -0.868150 43 1 0 -1.328834 11.713579 0.596341 44 1 0 -0.907546 10.831517 5.209452 45 1 0 0.199151 9.921034 6.243302 46 1 0 -0.412088 6.452188 3.721632 47 1 0 -2.178041 6.518122 3.627618 48 1 0 -1.197713 7.387433 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626086 5.410560 0.000000 4 O 4.647049 4.215471 4.784554 0.000000 5 N 5.382619 3.401927 5.619259 3.012827 0.000000 6 N 6.201991 4.665506 5.724640 3.113835 1.348679 7 N 7.487708 4.498747 5.767274 4.819075 2.185702 8 N 2.551101 5.225474 7.390722 2.793664 4.523553 9 N 9.328374 12.568323 13.214629 9.002573 10.430039 10 C 7.364398 5.126728 5.782060 4.237974 2.077025 11 C 6.297025 3.287899 5.641494 4.141681 1.342574 12 C 3.966853 2.903793 5.893333 2.414966 1.442444 13 C 3.993456 2.856074 4.868954 1.405045 2.493537 14 C 2.844642 3.066395 5.789332 2.437352 3.822668 15 C 3.752964 3.991126 5.463729 2.909576 5.033114 16 C 1.731165 4.206407 7.104374 2.955943 4.301186 17 C 1.711870 6.243470 9.474300 4.990838 5.951761 18 C 2.538386 6.275023 8.760662 4.097468 5.467123 19 C 8.171589 11.458490 12.308207 7.974232 9.425889 20 C 3.975443 7.546956 9.488461 4.771017 6.242611 21 C 4.688199 8.631951 10.857592 6.108136 7.266980 22 C 6.059624 9.846567 11.669379 6.984873 8.201087 23 C 6.749036 10.107800 11.256590 6.767028 8.246071 24 C 6.283987 9.205552 9.944410 5.592123 7.362131 25 C 4.971895 7.896549 8.988452 4.458894 6.311310 26 C 5.204112 2.363733 3.615437 2.349629 2.869890 27 C 6.352218 3.613478 2.343369 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021557 4.603000 29 C 7.740922 3.611721 2.347431 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781190 4.368378 31 C 5.531209 1.355778 4.055056 3.669358 3.334891 32 H 8.283887 6.172131 6.164078 4.913747 3.115230 33 H 6.208949 2.657548 5.894081 4.682692 2.125881 34 H 4.138779 4.753323 5.717093 0.972597 3.451269 35 H 2.844879 2.359775 6.090105 3.348664 4.011360 36 H 2.442368 7.132763 10.547834 6.047864 6.851415 37 H 4.410474 8.649335 11.383077 6.625209 7.512090 38 H 6.753046 10.705007 12.721857 8.011641 9.059229 39 H 7.106785 9.642642 9.787594 5.758632 7.680015 40 H 4.915171 7.283318 7.966985 3.581796 5.776678 41 H 6.501281 4.497506 2.583728 2.248395 3.931257 42 H 8.764867 4.498130 2.587614 5.970602 5.889390 43 H 7.269893 2.557584 4.499277 5.745250 5.020584 44 H 3.696832 2.323797 6.411207 3.345480 2.051443 45 H 3.624966 3.890336 6.706618 2.569251 2.057723 46 H 4.223803 4.805360 5.409607 2.567361 5.213719 47 H 3.538317 4.576951 6.401332 3.903325 5.931490 48 H 4.648414 3.724828 4.678752 3.271862 5.180266 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688058 0.000000 9 N 9.806979 12.012243 7.606818 0.000000 10 C 1.318931 1.355932 6.152070 10.862981 0.000000 11 C 2.201372 1.318656 5.760541 11.720531 2.082946 12 C 2.440304 3.587315 3.289154 9.910086 3.468032 13 C 3.198324 4.419688 2.953889 9.960672 4.224032 14 C 4.643581 5.818274 2.463265 10.008188 5.715100 15 C 5.691052 6.889052 3.133101 10.287462 6.726724 16 C 4.971779 6.463467 1.301535 8.865647 6.189104 17 C 6.463477 8.097454 2.300813 7.744383 7.715981 18 C 5.740842 7.617398 1.376348 6.843739 7.045115 19 C 8.882427 11.095662 6.465061 1.159412 9.992826 20 C 6.220471 8.289007 2.455742 5.377784 7.515803 21 C 7.228952 9.254537 3.729603 4.819512 8.482156 22 C 7.971760 10.079779 4.867797 3.501344 9.180897 23 C 7.830746 10.036692 5.070827 2.586424 9.011692 24 C 6.910973 9.155679 4.228669 3.501575 8.108615 25 C 6.047355 8.245396 2.849237 4.820630 7.316312 26 C 3.621364 4.165724 4.409964 11.310397 4.258613 27 C 4.000780 4.543369 5.167447 11.524434 4.470025 28 C 4.963101 4.962433 6.510134 12.848772 5.124623 29 C 5.550493 5.068379 7.178632 13.908671 5.572918 30 C 5.280170 4.722971 6.658389 13.740027 5.398816 31 C 4.366478 4.258735 5.336321 12.503059 4.761973 32 H 2.094528 2.144695 6.882993 10.891822 1.077439 33 H 3.224363 2.146999 6.088914 12.467813 3.140532 34 H 3.497297 5.417279 1.961379 8.143436 4.744557 35 H 5.063409 5.866755 3.314893 10.914416 6.005921 36 H 7.351054 8.954529 3.340554 7.705685 8.581972 37 H 7.624755 9.511810 4.075893 5.620152 8.857904 38 H 8.841339 10.899449 5.825719 3.483149 10.018317 39 H 7.088719 9.347372 4.861799 3.484097 8.221032 40 H 5.505092 7.690756 2.492029 5.632003 6.768389 41 H 3.954502 4.918869 4.919456 10.749418 4.542466 42 H 6.461857 5.754205 8.247106 14.916526 6.338704 43 H 6.035431 5.191744 7.413515 14.629834 6.057290 44 H 3.283755 3.899730 3.763633 10.633766 4.107080 45 H 2.618418 4.195355 2.695670 8.930893 3.814474 46 H 5.622652 7.074701 2.924663 9.531984 6.711123 47 H 6.651963 7.841424 3.442841 10.486328 7.718238 48 H 5.879936 6.795563 4.132827 11.228188 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505598 0.000000 13 C 3.439244 1.547849 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866805 3.896902 2.549981 1.529058 0.000000 16 C 5.365698 2.892105 2.503810 1.499647 2.477765 17 C 7.054212 4.644513 4.772237 3.903888 4.682941 18 C 6.703039 4.263518 4.238400 3.656515 4.326026 19 C 10.730352 8.835957 8.881188 8.881434 9.192135 20 C 7.544409 5.242681 5.249828 4.912718 5.438204 21 C 8.531326 6.309973 6.508872 6.131034 6.725148 22 C 9.485424 7.381127 7.567848 7.321311 7.829431 23 C 9.563968 7.548622 7.585046 7.508323 7.869331 24 C 8.698327 6.686778 6.541411 6.558245 6.809060 25 C 7.652532 5.486610 5.287219 5.200079 5.508863 26 C 3.289629 2.527682 1.516853 2.516188 3.004262 27 C 4.022667 3.635848 2.525830 3.555053 3.567987 28 C 4.603184 4.771015 3.793503 4.696191 4.572098 29 C 4.614876 5.106159 4.334260 5.072566 5.081124 30 C 3.982049 4.384017 3.832055 4.406788 4.702398 31 C 3.266232 3.081929 2.546905 3.134051 3.707934 32 H 3.123146 4.454085 5.118993 6.635857 7.563649 33 H 1.077243 2.824368 3.702341 4.709068 5.898121 34 H 4.704619 2.636450 1.919522 2.479568 3.009428 35 H 4.634439 2.753583 2.157481 1.089609 2.153866 36 H 7.918836 5.584716 5.821982 4.936892 5.688614 37 H 8.707574 6.489482 6.815477 6.306813 7.009147 38 H 10.311744 8.253905 8.534810 8.253652 8.805306 39 H 9.001711 7.131013 6.870026 7.025361 7.144850 40 H 7.110034 4.979891 4.552428 4.566404 4.737575 41 H 4.531206 3.894721 2.722396 3.780375 3.654315 42 H 5.438261 6.153162 5.413612 6.115852 6.037376 43 H 4.437423 5.042186 4.676269 5.095379 5.453625 44 H 2.639256 1.086292 2.183255 2.663873 4.134553 45 H 3.272452 1.087350 2.157230 2.846453 4.213105 46 H 6.183623 4.175019 2.772068 2.157865 1.088362 47 H 6.752553 4.686168 3.498514 2.163464 1.088353 48 H 5.818368 4.236237 2.805416 2.165449 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424004 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496366 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446755 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835222 6.192007 5.722785 10.258268 6.734834 27 C 4.828124 7.187928 6.530307 10.534408 7.363119 28 C 6.071579 8.466919 7.874914 11.877288 8.739317 29 C 6.522913 8.911639 8.507861 12.898894 9.517919 30 C 5.829155 8.135072 7.910534 12.682321 9.047115 31 C 4.500091 6.782017 6.560212 11.426449 7.714708 32 H 7.059189 8.501303 7.732642 10.104568 8.038582 33 H 5.474144 7.182679 7.017641 11.440420 8.010783 34 H 2.470420 4.214243 3.203594 7.088298 3.802826 35 H 2.117631 4.259888 4.326770 9.774110 5.691205 36 H 3.478419 1.076108 2.207426 6.598733 2.934295 37 H 4.825383 2.718493 2.721969 4.570563 2.155806 38 H 6.851479 5.050261 4.634625 2.667529 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756309 4.032634 2.677025 4.580286 2.144394 41 H 4.847972 7.102667 6.268736 9.801495 6.920572 42 H 7.580107 9.971400 9.579869 13.921213 10.586373 43 H 6.474585 8.684630 8.601607 13.555096 9.809001 44 H 3.044623 4.662563 4.599607 9.535427 5.744026 45 H 2.631749 3.929837 3.455190 7.854344 4.314524 46 H 2.745176 4.782429 4.140520 8.473166 5.014446 47 H 2.699088 4.526493 4.395797 9.382209 5.560863 48 H 3.427876 5.713614 5.374988 10.150587 6.475079 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015541 9.053887 8.999612 7.885095 6.674491 27 C 8.706677 9.619020 9.369447 8.139119 7.046828 28 C 10.083663 11.000504 10.732996 9.484325 8.412919 29 C 10.820408 11.834003 11.694280 10.505165 9.356464 30 C 10.279625 11.387076 11.407699 10.316554 9.085716 31 C 8.923635 10.050473 10.126513 9.085008 7.826026 32 H 8.965829 9.529509 9.243815 8.345762 7.704947 33 H 8.978214 10.028552 10.214744 9.380397 8.252642 34 H 5.149295 6.027667 5.844183 4.703424 3.517936 35 H 6.802466 8.064201 8.377844 7.511499 6.139668 36 H 2.909848 4.235147 5.267315 5.289041 4.294299 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286463 9.087145 8.705440 7.418693 6.423826 42 H 11.894969 12.899903 12.734415 11.525892 10.396906 43 H 10.990491 12.148154 12.253544 11.212362 9.951687 44 H 6.707962 7.877704 8.206659 7.445533 6.197701 45 H 5.310467 6.355989 6.568133 5.796690 4.630918 46 H 6.362780 7.338510 7.212672 6.061762 4.842056 47 H 6.749218 7.894668 8.044727 7.085116 5.784539 48 H 7.780722 8.868355 8.852783 7.736765 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817434 2.425220 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390004 2.373276 2.711015 2.385956 1.380407 32 H 5.138742 5.137762 5.713039 6.259814 6.255374 33 H 3.393781 4.307330 4.736964 4.448349 3.557886 34 H 3.181749 3.591563 4.973216 5.854985 5.614913 35 H 2.709668 3.938214 4.876675 4.949809 4.038890 36 H 7.234993 8.256608 9.528866 9.938507 9.113508 37 H 8.326241 9.154260 10.513616 11.135746 10.472764 38 H 10.034510 10.646471 12.028864 12.830302 12.335235 39 H 8.101099 8.172865 9.469758 10.584736 10.536170 40 H 5.845681 6.097733 7.445938 8.444764 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140651 1.079625 2.158276 43 H 3.400984 3.862811 3.370988 2.159105 1.079828 44 H 2.898865 4.197630 5.176196 5.236975 4.263418 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360018 3.611712 4.716600 5.485227 5.324319 47 H 3.995960 4.611081 5.522628 5.913002 5.448147 48 H 2.664149 3.038901 3.795306 4.214910 3.949871 31 32 33 34 35 31 C 0.000000 32 H 5.717743 0.000000 33 H 2.931947 4.152749 0.000000 34 H 4.416210 5.388162 5.246165 0.000000 35 H 2.804241 7.004617 4.399260 3.488801 0.000000 36 H 7.763649 9.348720 8.016764 5.250616 5.199767 37 H 9.098688 9.414649 9.050783 5.696846 6.828815 38 H 10.984085 10.350828 10.832935 7.057675 8.936625 39 H 9.377380 8.350034 9.752875 4.963951 8.038071 40 H 7.067292 7.169692 7.724700 2.691070 5.585016 41 H 3.358320 5.064697 5.006605 3.154339 4.414027 42 H 3.376735 6.943411 5.222117 6.904326 5.947147 43 H 2.129379 6.934102 3.784999 6.532447 4.530448 44 H 2.971938 5.153366 2.541330 3.533712 2.451196 45 H 4.131001 4.682237 3.705225 2.395416 3.255550 46 H 4.353251 7.438477 6.391887 2.552971 3.054029 47 H 4.500956 8.579709 6.691630 3.837353 2.508595 48 H 3.199559 7.595342 5.774863 3.652667 2.478175 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844822 10.138294 7.348467 5.422735 42 H 10.993710 12.213751 13.900975 11.566751 9.466283 43 H 9.610307 11.099066 13.062635 11.485731 9.182443 44 H 5.522582 6.719444 8.685136 7.983137 5.777202 45 H 4.826465 5.503092 7.206574 6.318495 4.272249 46 H 5.800047 6.802203 8.358573 6.287351 3.970855 47 H 5.429663 6.936633 8.818338 7.499736 5.133065 48 H 6.718198 8.072423 9.857046 7.990553 5.625148 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940923 2.517408 0.000000 44 H 4.657599 6.246440 4.715540 0.000000 45 H 4.478315 7.181642 6.118507 1.767089 0.000000 46 H 3.371500 6.436893 6.187900 4.651625 4.331897 47 H 4.720231 6.816445 6.074748 4.766732 4.906390 48 H 3.315840 5.104004 4.705275 4.427648 4.776964 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768913 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389094 0.0704137 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 3134.6469888262 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071368068 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000076 -0.000018 0.000013 Rot= 1.000000 0.000001 0.000001 -0.000002 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2546 485. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 5 cycles NFock= 5 Conv=0.27D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000071 0.000005822 0.000002436 2 9 0.000002800 0.000004354 0.000002084 3 9 -0.000002512 -0.000002527 -0.000001519 4 8 -0.000000400 -0.000001796 -0.000000565 5 7 0.000003860 -0.000000510 0.000000400 6 7 0.000005484 -0.000004999 -0.000002475 7 7 0.000007763 -0.000004562 -0.000002315 8 7 -0.000002027 0.000001820 0.000000074 9 7 -0.000003776 -0.000007488 -0.000003519 10 6 0.000005590 -0.000002891 0.000001419 11 6 0.000006200 -0.000001091 0.000000944 12 6 0.000003429 0.000000252 0.000000605 13 6 -0.000000795 0.000001468 0.000000330 14 6 -0.000000538 0.000003393 0.000000861 15 6 -0.000004316 0.000003513 0.000001123 16 6 -0.000000520 0.000002394 0.000001227 17 6 -0.000000398 0.000004094 0.000001550 18 6 -0.000001169 0.000001339 0.000000773 19 6 -0.000003113 -0.000005733 -0.000002463 20 6 -0.000001817 -0.000000177 -0.000000258 21 6 -0.000000790 -0.000000062 -0.000000029 22 6 -0.000001493 -0.000001798 -0.000001077 23 6 -0.000002601 -0.000004138 -0.000001737 24 6 -0.000003683 -0.000004068 -0.000002210 25 6 -0.000002582 -0.000002529 -0.000001345 26 6 0.000000796 0.000000536 0.000000329 27 6 -0.000001049 -0.000001103 -0.000000282 28 6 -0.000002077 -0.000000309 -0.000000338 29 6 0.000000380 0.000000812 0.000000211 30 6 0.000001255 0.000002743 0.000001471 31 6 0.000001291 0.000002942 0.000000852 32 1 0.000006664 -0.000006709 -0.000001767 33 1 0.000007109 0.000001337 0.000001432 34 1 -0.000001639 -0.000000832 -0.000000874 35 1 -0.000000144 0.000004584 0.000001933 36 1 0.000000233 0.000004777 0.000002090 37 1 0.000000134 0.000001576 0.000000640 38 1 -0.000000825 -0.000001705 -0.000000687 39 1 -0.000004365 -0.000005861 -0.000002830 40 1 -0.000003475 -0.000002563 -0.000001365 41 1 -0.000002426 -0.000002090 -0.000001121 42 1 -0.000000151 0.000001028 0.000000408 43 1 0.000002353 0.000004187 0.000001925 44 1 0.000004085 0.000002426 0.000001313 45 1 0.000003213 -0.000000053 0.000000316 46 1 -0.000005024 0.000001769 0.000000055 47 1 -0.000004952 0.000005103 0.000001300 48 1 -0.000004053 0.000003324 0.000000676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007763 RMS 0.000002835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001457 RMS 0.000000216 Search for a local minimum. Step number 22 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 22 DE= -1.05D-11 DEPred=-2.39D-11 R= 4.38D-01 Trust test= 4.38D-01 RLast= 2.88D-04 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00186 0.00254 0.00328 0.00352 0.00671 Eigenvalues --- 0.00845 0.01106 0.01321 0.01677 0.01769 Eigenvalues --- 0.01838 0.01875 0.01935 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02240 Eigenvalues --- 0.02251 0.02257 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02316 0.02321 0.02552 Eigenvalues --- 0.02585 0.02660 0.03521 0.03791 0.04623 Eigenvalues --- 0.04788 0.04984 0.05369 0.05510 0.05632 Eigenvalues --- 0.05696 0.05966 0.06018 0.06573 0.06963 Eigenvalues --- 0.07516 0.08458 0.08622 0.09608 0.12750 Eigenvalues --- 0.15371 0.15674 0.15880 0.15973 0.15988 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16009 Eigenvalues --- 0.16049 0.16130 0.16302 0.16590 0.16942 Eigenvalues --- 0.19076 0.19645 0.20337 0.22029 0.22268 Eigenvalues --- 0.22724 0.23031 0.23108 0.23580 0.23969 Eigenvalues --- 0.24110 0.24542 0.24924 0.24993 0.25074 Eigenvalues --- 0.25198 0.25442 0.25808 0.26080 0.26660 Eigenvalues --- 0.29377 0.30026 0.30961 0.31226 0.32360 Eigenvalues --- 0.33556 0.34225 0.34671 0.34944 0.35029 Eigenvalues --- 0.35089 0.35117 0.35333 0.35835 0.35949 Eigenvalues --- 0.35968 0.35996 0.36032 0.36041 0.36206 Eigenvalues --- 0.36396 0.36464 0.36597 0.36938 0.38504 Eigenvalues --- 0.38953 0.40900 0.41322 0.42208 0.42936 Eigenvalues --- 0.43484 0.44071 0.46112 0.46236 0.46840 Eigenvalues --- 0.47231 0.47540 0.47762 0.47909 0.48343 Eigenvalues --- 0.48869 0.49693 0.50126 0.52518 0.53077 Eigenvalues --- 0.53660 0.53870 0.54579 0.56394 0.60164 Eigenvalues --- 0.64947 0.67129 1.28703 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-8.49917496D-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= 1.86455819D-03 Quartic linear search produced a step of -0.45978. Iteration 1 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A5 2.23740 0.00000 0.00000 0.00000 0.00000 2.23740 A6 1.78479 -0.00000 -0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92782 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 -0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 0.00000 2.15094 A41 2.14634 0.00000 -0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 -0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 -0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 -0.00000 -0.00000 0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 -0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 0.00000 0.00001 -0.00001 0.00000 1.24371 D6 -0.85111 0.00000 0.00001 -0.00001 0.00000 -0.85111 D7 -2.93437 -0.00000 0.00001 -0.00001 0.00000 -2.93437 D8 0.00644 0.00000 0.00001 0.00001 0.00001 0.00645 D9 3.07607 0.00000 0.00000 0.00001 0.00001 3.07608 D10 -0.00818 0.00000 0.00000 0.00000 0.00001 -0.00818 D11 -3.13727 -0.00000 0.00000 -0.00001 -0.00000 -3.13727 D12 -3.07202 0.00000 0.00000 0.00001 0.00001 -3.07201 D13 0.08208 0.00000 0.00001 -0.00000 0.00000 0.08208 D14 -1.34746 0.00000 -0.00004 0.00003 -0.00001 -1.34747 D15 2.79713 0.00000 -0.00004 0.00004 -0.00001 2.79713 D16 0.75016 -0.00000 -0.00004 0.00004 -0.00001 0.75015 D17 1.70793 -0.00000 -0.00004 0.00003 -0.00001 1.70792 D18 -0.43066 -0.00000 -0.00005 0.00003 -0.00001 -0.43067 D19 -2.47764 -0.00000 -0.00005 0.00003 -0.00001 -2.47765 D20 -0.00285 -0.00000 -0.00001 -0.00002 -0.00003 -0.00288 D21 3.13049 0.00000 -0.00000 0.00000 0.00000 3.13049 D22 -0.00181 0.00000 0.00001 0.00002 0.00003 -0.00178 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00590 -0.00000 -0.00001 -0.00001 -0.00002 0.00587 D25 3.13429 -0.00000 -0.00001 -0.00000 -0.00001 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 -0.00000 0.00000 0.00000 -3.13868 D28 0.01063 -0.00000 -0.00000 0.00000 -0.00000 0.01063 D29 -3.13838 -0.00000 -0.00000 0.00000 -0.00000 -3.13838 D30 1.25010 -0.00000 -0.00002 0.00001 -0.00001 1.25009 D31 -2.92186 -0.00000 -0.00002 0.00001 -0.00001 -2.92187 D32 -0.81066 0.00000 -0.00002 0.00001 -0.00001 -0.81066 D33 -2.92535 -0.00000 -0.00002 0.00001 -0.00001 -2.92536 D34 -0.81413 -0.00000 -0.00002 0.00001 -0.00001 -0.81414 D35 1.29708 0.00000 -0.00002 0.00001 -0.00001 1.29707 D36 -0.84155 0.00000 -0.00002 0.00001 -0.00001 -0.84155 D37 1.26967 -0.00000 -0.00002 0.00001 -0.00001 1.26967 D38 -2.90230 0.00000 -0.00001 0.00001 -0.00001 -2.90231 D39 -0.98070 0.00000 -0.00000 0.00000 0.00000 -0.98070 D40 1.14423 -0.00000 -0.00000 0.00000 0.00000 1.14423 D41 -3.07579 0.00000 -0.00000 0.00000 0.00000 -3.07579 D42 -3.08320 0.00000 0.00000 0.00000 0.00000 -3.08319 D43 -0.95827 -0.00000 -0.00000 0.00000 0.00000 -0.95826 D44 1.10490 0.00000 0.00000 0.00000 0.00000 1.10490 D45 1.07366 0.00000 -0.00000 0.00000 0.00000 1.07367 D46 -3.08459 -0.00000 -0.00000 0.00000 0.00000 -3.08459 D47 -1.02142 0.00000 -0.00000 0.00000 0.00000 -1.02142 D48 0.08547 0.00000 0.00001 -0.00001 0.00000 0.08547 D49 -3.06281 0.00000 0.00000 -0.00000 0.00000 -3.06281 D50 2.17398 -0.00000 0.00000 -0.00000 -0.00000 2.17398 D51 -0.97429 -0.00000 -0.00000 -0.00000 -0.00000 -0.97429 D52 -2.00620 0.00000 0.00000 -0.00000 0.00000 -2.00620 D53 1.12871 0.00000 0.00000 -0.00000 0.00000 1.12871 D54 1.02058 0.00000 -0.00000 0.00001 0.00001 1.02059 D55 3.11467 0.00000 -0.00000 0.00001 0.00001 3.11468 D56 -1.07337 0.00000 -0.00000 0.00001 0.00001 -1.07337 D57 -1.10459 -0.00000 -0.00000 0.00001 0.00001 -1.10459 D58 0.98950 -0.00000 -0.00000 0.00001 0.00001 0.98950 D59 3.08464 -0.00000 -0.00000 0.00001 0.00001 3.08464 D60 3.09657 0.00000 -0.00000 0.00001 0.00001 3.09658 D61 -1.09253 0.00000 -0.00000 0.00001 0.00001 -1.09252 D62 1.00261 0.00000 -0.00000 0.00001 0.00001 1.00262 D63 2.29997 -0.00000 -0.00002 0.00001 -0.00001 2.29996 D64 -0.85169 -0.00000 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0.00000 0.00000 -0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.843551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103181 6.706959 2 9 0 -1.697967 11.030858 3.033318 3 9 0 2.321138 9.169672 -0.074242 4 8 0 1.177309 8.315303 4.492340 5 7 0 1.079652 11.286665 4.980768 6 7 0 2.365453 11.070316 5.325504 7 7 0 2.158587 13.025055 4.211877 8 7 0 -0.480504 7.326303 6.511775 9 7 0 3.577041 4.015015 12.028604 10 6 0 2.968311 12.140087 4.844118 11 6 0 0.977264 12.448360 4.315572 12 6 0 0.046919 10.313803 5.240855 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258131 8.319263 4.395883 15 6 0 -1.262512 7.089591 3.487089 16 6 0 -1.427896 7.895381 5.824324 17 6 0 -2.170526 7.374855 8.072291 18 6 0 -0.877201 7.027842 7.795476 19 6 0 2.820724 4.525157 11.313078 20 6 0 0.069101 6.385313 8.712490 21 6 0 -0.209369 6.270734 10.078594 22 6 0 0.686365 5.659829 10.934075 23 6 0 1.889805 5.153205 10.432562 24 6 0 2.181365 5.264845 9.070388 25 6 0 1.275705 5.875492 8.223219 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221331 9.171601 1.995009 28 6 0 1.317700 9.627935 0.693628 29 6 0 0.424060 10.533385 0.153380 30 6 0 -0.604301 11.000356 0.960182 31 6 0 -0.697942 10.542411 2.259043 32 1 0 4.029006 12.289437 4.960287 33 1 0 0.037499 12.824262 3.946801 34 1 0 0.991858 7.854067 5.328290 35 1 0 -2.085133 8.975089 4.125315 36 1 0 -2.727358 7.232222 8.982017 37 1 0 -1.127574 6.672517 10.482513 38 1 0 0.464488 5.577928 11.988013 39 1 0 3.110671 4.872312 8.683986 40 1 0 1.494900 5.956697 7.169178 41 1 0 1.937671 8.464716 2.381698 42 1 0 0.534548 10.864824 -0.868154 43 1 0 -1.328845 11.713575 0.596337 44 1 0 -0.907550 10.831524 5.209443 45 1 0 0.199141 9.921039 6.243299 46 1 0 -0.412083 6.452185 3.721642 47 1 0 -2.178035 6.518118 3.627617 48 1 0 -1.197700 7.387425 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626087 5.410560 0.000000 4 O 4.647049 4.215470 4.784555 0.000000 5 N 5.382613 3.401935 5.619259 3.012821 0.000000 6 N 6.201979 4.665518 5.724654 3.113831 1.348679 7 N 7.487706 4.498759 5.767254 4.819059 2.185702 8 N 2.551101 5.225477 7.390726 2.793668 4.523554 9 N 9.328373 12.568330 13.214638 9.002581 10.430045 10 C 7.364388 5.126748 5.782082 4.237972 2.077026 11 C 6.297027 3.287910 5.641478 4.141670 1.342573 12 C 3.966848 2.903792 5.893332 2.414965 1.442444 13 C 3.993454 2.856073 4.868955 1.405046 2.493536 14 C 2.844643 3.066396 5.789333 2.437352 3.822669 15 C 3.752968 3.991129 5.463732 2.909575 5.033114 16 C 1.731165 4.206408 7.104376 2.955945 4.301185 17 C 1.711870 6.243469 9.474303 4.990840 5.951759 18 C 2.538386 6.275025 8.760666 4.097472 5.467123 19 C 8.171588 11.458496 12.308215 7.974239 9.425894 20 C 3.975442 7.546960 9.488466 4.771022 6.242613 21 C 4.688198 8.631953 10.857596 6.108140 7.266979 22 C 6.059624 9.846570 11.669384 6.984878 8.201087 23 C 6.749036 10.107805 11.256598 6.767035 8.246075 24 C 6.283987 9.205560 9.944419 5.592133 7.362139 25 C 4.971896 7.896556 8.988460 4.458903 6.311317 26 C 5.204111 2.363733 3.615437 2.349629 2.869893 27 C 6.352219 3.613478 2.343369 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740921 3.611721 2.347431 4.930907 4.929595 30 C 6.833826 2.344127 3.602726 4.781190 4.368384 31 C 5.531207 1.355778 4.055056 3.669358 3.334897 32 H 8.283874 6.172152 6.164108 4.913745 3.115231 33 H 6.208959 2.657553 5.894050 4.682679 2.125882 34 H 4.138777 4.753321 5.717094 0.972596 3.451262 35 H 2.844879 2.359776 6.090105 3.348664 4.011365 36 H 2.442368 7.132762 10.547836 6.047866 6.851411 37 H 4.410473 8.649334 11.383079 6.625210 7.512085 38 H 6.753045 10.705008 12.721862 8.011645 9.059227 39 H 7.106785 9.642652 9.787605 5.758643 7.680026 40 H 4.915173 7.283327 7.966995 3.581808 5.776689 41 H 6.501282 4.497506 2.583728 2.248396 3.931254 42 H 8.764867 4.498131 2.587613 5.970602 5.889395 43 H 7.269891 2.557584 4.499277 5.745250 5.020592 44 H 3.696833 2.323792 6.411202 3.345480 2.051443 45 H 3.624954 3.890333 6.706620 2.569253 2.057722 46 H 4.223803 4.805365 5.409618 2.567363 5.213720 47 H 3.538325 4.576950 6.401333 3.903326 5.931491 48 H 4.648421 3.724834 4.678749 3.271855 5.180266 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688057 0.000000 9 N 9.806975 12.012246 7.606819 0.000000 10 C 1.318931 1.355932 6.152066 10.862972 0.000000 11 C 2.201372 1.318656 5.760544 11.720538 2.082946 12 C 2.440303 3.587315 3.289160 9.910097 3.468032 13 C 3.198326 4.419681 2.953893 9.960679 4.224037 14 C 4.643582 5.818273 2.463265 10.008190 5.715105 15 C 5.691052 6.889047 3.133097 10.287457 6.726730 16 C 4.971774 6.463467 1.301534 8.865648 6.189101 17 C 6.463465 8.097455 2.300813 7.744382 7.715969 18 C 5.740833 7.617398 1.376349 6.843739 7.045106 19 C 8.882422 11.095663 6.465062 1.159412 9.992816 20 C 6.220463 8.289007 2.455743 5.377784 7.515793 21 C 7.228939 9.254536 3.729602 4.819512 8.482139 22 C 7.971748 10.079778 4.867797 3.501344 9.180881 23 C 7.830740 10.036692 5.070827 2.586424 9.011681 24 C 6.910972 9.155681 4.228670 3.501575 8.108612 25 C 6.047355 8.245398 2.849238 4.820630 7.316309 26 C 3.621375 4.165717 4.409967 11.310405 4.258629 27 C 4.000791 4.543353 5.167451 11.524442 4.470041 28 C 4.963116 4.962417 6.510137 12.848781 5.124646 29 C 5.550510 5.068372 7.178635 13.908680 5.572946 30 C 5.280187 4.722973 6.658392 13.740035 5.398843 31 C 4.366492 4.258737 5.336325 12.503067 4.761995 32 H 2.094528 2.144695 6.882986 10.891806 1.077439 33 H 3.224364 2.146998 6.088922 12.467827 3.140531 34 H 3.497289 5.417264 1.961383 8.143444 4.744550 35 H 5.063413 5.866761 3.314894 10.914417 6.005930 36 H 7.351039 8.954530 3.340554 7.705683 8.581957 37 H 7.624737 9.511807 4.075892 5.620152 8.857883 38 H 8.841325 10.899448 5.825719 3.483149 10.018297 39 H 7.088724 9.347376 4.861801 3.484097 8.221034 40 H 5.505098 7.690760 2.492032 5.632003 6.768394 41 H 3.954509 4.918846 4.919460 10.749426 4.542475 42 H 6.461876 5.754199 8.247110 14.916535 6.338734 43 H 6.035449 5.191752 7.413518 14.629841 6.057319 44 H 3.283754 3.899733 3.763643 10.633781 4.107079 45 H 2.618415 4.195357 2.695673 8.930906 3.814471 46 H 5.622652 7.074694 2.924655 9.531973 6.711129 47 H 6.651963 7.841421 3.442840 10.486324 7.718244 48 H 5.879938 6.795556 4.132823 11.228180 6.761143 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547849 0.000000 14 C 4.696050 2.528897 1.560217 0.000000 15 C 5.866804 3.896902 2.549981 1.529058 0.000000 16 C 5.365701 2.892107 2.503812 1.499647 2.477765 17 C 7.054216 4.644513 4.772238 3.903889 4.682941 18 C 6.703043 4.263523 4.238404 3.656516 4.326023 19 C 10.730358 8.835967 8.881195 8.881435 9.192130 20 C 7.544414 5.242688 5.249833 4.912719 5.438200 21 C 8.531330 6.309977 6.508875 6.131034 6.725145 22 C 9.485428 7.381133 7.567852 7.321312 7.829428 23 C 9.563974 7.548631 7.585052 7.508324 7.869326 24 C 8.698334 6.686790 6.541420 6.558247 6.809054 25 C 7.652540 5.486622 5.287227 5.200081 5.508858 26 C 3.289622 2.527681 1.516853 2.516189 3.004264 27 C 4.022653 3.635847 2.525830 3.555054 3.567989 28 C 4.603170 4.771014 3.793503 4.696192 4.572101 29 C 4.614868 5.106158 4.334260 5.072567 5.081128 30 C 3.982048 4.384017 3.832055 4.406790 4.702402 31 C 3.266232 3.081928 2.546905 3.134052 3.707937 32 H 3.123147 4.454085 5.118999 6.635861 7.563655 33 H 1.077243 2.824370 3.702334 4.709071 5.898119 34 H 4.704609 2.636448 1.919520 2.479565 3.009424 35 H 4.634446 2.753585 2.157481 1.089609 2.153866 36 H 7.918840 5.584716 5.821983 4.936893 5.688616 37 H 8.707575 6.489482 6.815478 6.306813 7.009145 38 H 10.311747 8.253909 8.534813 8.253652 8.805303 39 H 9.001721 7.131028 6.870036 7.025363 7.144844 40 H 7.110043 4.979906 4.552439 4.566406 4.737568 41 H 4.531189 3.894720 2.722396 3.780376 3.654316 42 H 5.438253 6.153161 5.413612 6.115853 6.037379 43 H 4.437427 5.042185 4.676268 5.095381 5.453629 44 H 2.639259 1.086292 2.183255 2.663877 4.134557 45 H 3.272455 1.087350 2.157230 2.846450 4.213101 46 H 6.183621 4.175020 2.772071 2.157865 1.088362 47 H 6.752553 4.686169 3.498515 2.163464 1.088353 48 H 5.818365 4.236236 2.805414 2.165450 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598186 5.684330 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417184 23 C 6.305754 5.195469 4.257325 1.427011 2.791362 24 C 5.521179 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479088 3.709140 1.398283 26 C 3.835223 6.192009 5.722788 10.258275 6.734839 27 C 4.828126 7.187931 6.530311 10.534416 7.363123 28 C 6.071580 8.466921 7.874917 11.877295 8.739322 29 C 6.522915 8.911641 8.507864 12.898902 9.517923 30 C 5.829156 8.135073 7.910536 12.682329 9.047120 31 C 4.500092 6.782017 6.560215 11.426456 7.714713 32 H 7.059184 8.501287 7.732629 10.104551 8.038567 33 H 5.474152 7.182692 7.017653 11.440433 8.010796 34 H 2.470419 4.214244 3.203597 7.088305 3.802831 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825382 2.718492 2.721968 4.570563 2.155806 38 H 6.851479 5.050260 4.634625 2.667529 3.396653 39 H 6.157532 5.876048 4.619403 2.667717 3.397224 40 H 3.756311 4.032634 2.677026 4.580286 2.144394 41 H 4.847975 7.102670 6.268740 9.801503 6.920577 42 H 7.580108 9.971402 9.579872 13.921221 10.586378 43 H 6.474586 8.684630 8.601609 13.555103 9.809004 44 H 3.044630 4.662570 4.599618 9.535442 5.744038 45 H 2.631745 3.929832 3.455192 7.854355 4.314530 46 H 2.745172 4.782425 4.140512 8.473156 5.014436 47 H 2.699089 4.526497 4.395798 9.382207 5.560862 48 H 3.427876 5.713615 5.374986 10.150579 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015544 9.053892 8.999619 7.885103 6.674499 27 C 8.706680 9.619024 9.369454 8.139128 7.046836 28 C 10.083666 11.000509 10.733003 9.484334 8.412927 29 C 10.820411 11.834007 11.694287 10.505173 9.356472 30 C 10.279627 11.387080 11.407705 10.316563 9.085723 31 C 8.923637 10.050477 10.126519 9.085017 7.826034 32 H 8.965806 9.529486 9.243798 8.345754 7.704939 33 H 8.978227 10.028565 10.214757 9.380410 8.252654 34 H 5.149298 6.027671 5.844190 4.703434 3.517945 35 H 6.802466 8.064202 8.377845 7.511501 6.139670 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286467 9.087150 8.705447 7.418702 6.423834 42 H 11.894972 12.899908 12.734422 11.525901 10.396914 43 H 10.990493 12.148158 12.253550 11.212370 9.951694 44 H 6.707972 7.877715 8.206673 7.445549 6.197717 45 H 5.310470 6.355995 6.568144 5.796705 4.630931 46 H 6.362771 7.338501 7.212662 6.061752 4.842045 47 H 6.749218 7.894667 8.044725 7.085113 5.784535 48 H 7.780718 8.868350 8.852776 7.736756 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425220 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138761 5.137783 5.713068 6.259849 6.255406 33 H 3.393765 4.307306 4.736935 4.448325 3.557869 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938214 4.876676 4.949809 4.038891 36 H 7.234994 8.256611 9.528868 9.938508 9.113509 37 H 8.326242 9.154262 10.513617 11.135747 10.472765 38 H 10.034513 10.646475 12.028868 12.830305 12.335238 39 H 8.101110 8.172876 9.469768 10.584747 10.536180 40 H 5.845691 6.097744 7.445948 8.444773 8.270235 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862811 3.370988 2.159105 1.079828 44 H 2.898861 4.197626 5.176190 5.236969 4.263412 45 H 3.443760 4.433340 5.668857 6.124759 5.451768 46 H 3.360026 3.611721 4.716610 5.485237 5.324328 47 H 3.995960 4.611082 5.522628 5.913002 5.448147 48 H 2.664149 3.038899 3.795305 4.214913 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931936 4.152749 0.000000 34 H 4.416208 5.388154 5.246156 0.000000 35 H 2.804242 7.004626 4.399269 3.488799 0.000000 36 H 7.763650 9.348700 8.016779 5.250617 5.199768 37 H 9.098688 9.414622 9.050795 5.696847 6.828815 38 H 10.984088 10.350801 10.832948 7.057679 8.936625 39 H 9.377390 8.350031 9.752887 4.963962 8.038074 40 H 7.067302 7.169693 7.724713 2.691084 5.585018 41 H 3.358320 5.064711 5.006580 3.154340 4.414027 42 H 3.376735 6.943449 5.222092 6.904326 5.947148 43 H 2.129379 6.934136 3.784988 6.532446 4.530449 44 H 2.971932 5.153366 2.541335 3.533713 2.451201 45 H 4.131000 4.682233 3.705231 2.395416 3.255547 46 H 4.353259 7.438483 6.391885 2.552968 3.054029 47 H 4.500956 8.579714 6.691630 3.837353 2.508593 48 H 3.199564 7.595351 5.774858 3.652659 2.478179 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844824 10.138298 7.348478 5.422746 42 H 10.993712 12.213752 13.900978 11.566762 9.466293 43 H 9.610307 11.099066 13.062637 11.485741 9.182452 44 H 5.522589 6.719451 8.685146 7.983154 5.777220 45 H 4.826459 5.503090 7.206577 6.318513 4.272266 46 H 5.800043 6.802195 8.358564 6.287340 3.970843 47 H 5.429668 6.936635 8.818339 7.499730 5.133060 48 H 6.718201 8.072421 9.857042 7.990543 5.625139 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940923 2.517408 0.000000 44 H 4.657596 6.246434 4.715533 0.000000 45 H 4.478317 7.181643 6.118505 1.767089 0.000000 46 H 3.371509 6.436903 6.187909 4.651629 4.331894 47 H 4.720232 6.816445 6.074747 4.766736 4.906387 48 H 3.315834 5.104007 4.705282 4.427651 4.776960 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768913 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6465450960 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6066930844 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000011 0.000003 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1642. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1642. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 2414 2146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000064 0.000005677 0.000002354 2 9 0.000002888 0.000004387 0.000001985 3 9 -0.000002567 -0.000002502 -0.000001445 4 8 -0.000000637 -0.000001738 -0.000000451 5 7 0.000004175 -0.000001024 0.000000087 6 7 0.000004850 -0.000003428 0.000000215 7 7 0.000007195 -0.000002442 0.000001278 8 7 -0.000001778 0.000001490 0.000000044 9 7 -0.000003719 -0.000007424 -0.000003492 10 6 0.000006265 -0.000005259 -0.000002860 11 6 0.000006645 -0.000001834 -0.000000609 12 6 0.000003316 0.000000309 0.000000630 13 6 -0.000000590 0.000001389 0.000000213 14 6 -0.000000698 0.000003437 0.000000936 15 6 -0.000004184 0.000003487 0.000001051 16 6 -0.000000543 0.000002720 0.000001376 17 6 -0.000000357 0.000004150 0.000001525 18 6 -0.000001060 0.000001570 0.000000612 19 6 -0.000003061 -0.000005951 -0.000002353 20 6 -0.000001752 -0.000000216 -0.000000317 21 6 -0.000000833 -0.000000033 -0.000000094 22 6 -0.000001586 -0.000001793 -0.000000965 23 6 -0.000002630 -0.000004026 -0.000001844 24 6 -0.000003598 -0.000004091 -0.000002285 25 6 -0.000002782 -0.000002443 -0.000001315 26 6 0.000000520 0.000000646 0.000000330 27 6 -0.000001146 -0.000001033 -0.000000324 28 6 -0.000001863 -0.000000435 -0.000000398 29 6 0.000000259 0.000000898 0.000000288 30 6 0.000001264 0.000002749 0.000001447 31 6 0.000001267 0.000002768 0.000000889 32 1 0.000006588 -0.000006688 -0.000001706 33 1 0.000006976 0.000001175 0.000001309 34 1 -0.000001382 -0.000001091 -0.000000725 35 1 -0.000000165 0.000004635 0.000001896 36 1 0.000000193 0.000004809 0.000001984 37 1 0.000000175 0.000001555 0.000000641 38 1 -0.000000803 -0.000001711 -0.000000694 39 1 -0.000004368 -0.000005856 -0.000002810 40 1 -0.000003482 -0.000002521 -0.000001403 41 1 -0.000002365 -0.000002178 -0.000001129 42 1 -0.000000160 0.000001036 0.000000402 43 1 0.000002386 0.000004178 0.000001917 44 1 0.000004115 0.000002368 0.000001363 45 1 0.000003200 0.000000026 0.000000356 46 1 -0.000005032 0.000001757 0.000000054 47 1 -0.000004965 0.000005105 0.000001324 48 1 -0.000004107 0.000003397 0.000000715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000931 RMS 0.000000138 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 23 DE= -8.91D-11 DEPred=-8.84D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 6.91D-05 DXMaxT set to 2.12D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00158 0.00247 0.00340 0.00346 0.00681 Eigenvalues --- 0.00845 0.01117 0.01321 0.01681 0.01758 Eigenvalues --- 0.01837 0.01885 0.01935 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02251 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02307 0.02316 0.02321 0.02554 Eigenvalues --- 0.02602 0.02711 0.03576 0.03968 0.04630 Eigenvalues --- 0.04801 0.04976 0.05406 0.05498 0.05629 Eigenvalues --- 0.05697 0.05971 0.06048 0.06567 0.07011 Eigenvalues --- 0.07485 0.08478 0.08556 0.09623 0.12762 Eigenvalues --- 0.15482 0.15668 0.15884 0.15969 0.15986 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16051 0.16130 0.16288 0.16526 0.16944 Eigenvalues --- 0.19072 0.19501 0.20531 0.22035 0.22269 Eigenvalues --- 0.22759 0.23035 0.23062 0.23586 0.23972 Eigenvalues --- 0.24153 0.24565 0.24939 0.24995 0.25076 Eigenvalues --- 0.25213 0.25401 0.25804 0.26115 0.26415 Eigenvalues --- 0.29387 0.30019 0.30890 0.31068 0.32522 Eigenvalues --- 0.33524 0.34256 0.34692 0.34948 0.35028 Eigenvalues --- 0.35099 0.35124 0.35341 0.35836 0.35949 Eigenvalues --- 0.35970 0.35996 0.36027 0.36045 0.36216 Eigenvalues --- 0.36395 0.36465 0.36606 0.36960 0.38453 Eigenvalues --- 0.38950 0.40699 0.41295 0.42217 0.42934 Eigenvalues --- 0.43390 0.44008 0.46101 0.46236 0.46838 Eigenvalues --- 0.47233 0.47540 0.47760 0.47891 0.48391 Eigenvalues --- 0.48861 0.49653 0.50130 0.52561 0.52997 Eigenvalues --- 0.53600 0.53852 0.54551 0.56078 0.60151 Eigenvalues --- 0.64538 0.67128 1.28616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-3.55995808D-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: 0.73232 0.26768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54863 0.00000 -0.00000 0.00000 0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 -0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23740 0.00000 -0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 -0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 -0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 -0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.570777D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103179 6.706957 2 9 0 -1.697963 11.030863 3.033324 3 9 0 2.321132 9.169674 -0.074247 4 8 0 1.177307 8.315297 4.492335 5 7 0 1.079655 11.286660 4.980767 6 7 0 2.365460 11.070307 5.325492 7 7 0 2.158587 13.025054 4.211881 8 7 0 -0.480506 7.326301 6.511774 9 7 0 3.577043 4.015028 12.028609 10 6 0 2.968316 12.140076 4.844102 11 6 0 0.977264 12.448359 4.315579 12 6 0 0.046923 10.313797 5.240856 13 6 0 0.063484 9.133605 4.239503 14 6 0 -1.258131 8.319261 4.395881 15 6 0 -1.262512 7.089588 3.487089 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170528 7.374854 8.072289 18 6 0 -0.877204 7.027840 7.795475 19 6 0 2.820725 4.525168 11.313083 20 6 0 0.069099 6.385312 8.712490 21 6 0 -0.209376 6.270725 10.078592 22 6 0 0.686358 5.659825 10.934075 23 6 0 1.889805 5.153211 10.432566 24 6 0 2.181370 5.264859 9.070393 25 6 0 1.275709 5.875503 8.223223 26 6 0 0.192754 9.629653 2.811894 27 6 0 1.221329 9.171601 1.995006 28 6 0 1.317697 9.627938 0.693626 29 6 0 0.424060 10.533393 0.153382 30 6 0 -0.604300 11.000365 0.960186 31 6 0 -0.697940 10.542415 2.259046 32 1 0 4.029012 12.289425 4.960262 33 1 0 0.037496 12.824267 3.946821 34 1 0 0.991857 7.854060 5.328285 35 1 0 -2.085134 8.975086 4.125314 36 1 0 -2.727360 7.232221 8.982016 37 1 0 -1.127586 6.672500 10.482509 38 1 0 0.464477 5.577918 11.988012 39 1 0 3.110681 4.872335 8.683994 40 1 0 1.494909 5.956713 7.169183 41 1 0 1.937666 8.464713 2.381692 42 1 0 0.534547 10.864835 -0.868151 43 1 0 -1.328842 11.713587 0.596344 44 1 0 -0.907545 10.831518 5.209451 45 1 0 0.199151 9.921029 6.243299 46 1 0 -0.412088 6.452178 3.721648 47 1 0 -2.178039 6.518120 3.627611 48 1 0 -1.197691 7.387420 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382615 3.401930 5.619258 3.012823 0.000000 6 N 6.201984 4.665511 5.724644 3.113830 1.348679 7 N 7.487706 4.498752 5.767259 4.819064 2.185702 8 N 2.551101 5.225476 7.390729 2.793670 4.523553 9 N 9.328374 12.568324 13.214644 9.002582 10.430036 10 C 7.364393 5.126737 5.782067 4.237970 2.077026 11 C 6.297025 3.287903 5.641483 4.141674 1.342573 12 C 3.966850 2.903792 5.893333 2.414965 1.442444 13 C 3.993455 2.856073 4.868955 1.405046 2.493536 14 C 2.844644 3.066399 5.789333 2.437351 3.822669 15 C 3.752967 3.991136 5.463733 2.909571 5.033114 16 C 1.731165 4.206408 7.104378 2.955946 4.301186 17 C 1.711870 6.243468 9.474305 4.990843 5.951759 18 C 2.538386 6.275024 8.760670 4.097474 5.467123 19 C 8.171589 11.458491 12.308222 7.974240 9.425886 20 C 3.975442 7.546958 9.488471 4.771024 6.242611 21 C 4.688197 8.631952 10.857602 6.108145 7.266982 22 C 6.059623 9.846568 11.669391 6.984882 8.201087 23 C 6.749036 10.107801 11.256604 6.767037 8.246069 24 C 6.283988 9.205554 9.944424 5.592131 7.362126 25 C 4.971897 7.896551 8.988464 4.458902 6.311306 26 C 5.204112 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343369 2.640426 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929591 30 C 6.833827 2.344127 3.602726 4.781191 4.368379 31 C 5.531208 1.355778 4.055056 3.669358 3.334893 32 H 8.283880 6.172140 6.164088 4.913743 3.115231 33 H 6.208954 2.657554 5.894068 4.682688 2.125882 34 H 4.138779 4.753320 5.717094 0.972596 3.451263 35 H 2.844879 2.359780 6.090103 3.348664 4.011367 36 H 2.442368 7.132760 10.547839 6.047869 6.851411 37 H 4.410472 8.649336 11.383086 6.625218 7.512094 38 H 6.753043 10.705007 12.721870 8.011650 9.059231 39 H 7.106786 9.642644 9.787609 5.758639 7.680008 40 H 4.915174 7.283321 7.966997 3.581802 5.776672 41 H 6.501283 4.497506 2.583729 2.248396 3.931255 42 H 8.764868 4.498131 2.587613 5.970603 5.889391 43 H 7.269891 2.557583 4.499277 5.745250 5.020586 44 H 3.696830 2.323796 6.411205 3.345480 2.051443 45 H 3.624960 3.890335 6.706618 2.569249 2.057723 46 H 4.223797 4.805375 5.409630 2.567362 5.213722 47 H 3.538326 4.576953 6.401331 3.903324 5.931490 48 H 4.648424 3.724846 4.678743 3.271845 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688057 0.000000 9 N 9.806971 12.012236 7.606819 0.000000 10 C 1.318931 1.355931 6.152068 10.862970 0.000000 11 C 2.201372 1.318656 5.760542 11.720527 2.082946 12 C 2.440303 3.587315 3.289156 9.910087 3.468032 13 C 3.198324 4.419683 2.953894 9.960677 4.224033 14 C 4.643580 5.818274 2.463265 10.008190 5.715102 15 C 5.691048 6.889049 3.133096 10.287458 6.726725 16 C 4.971776 6.463467 1.301534 8.865648 6.189102 17 C 6.463471 8.097453 2.300813 7.744383 7.715975 18 C 5.740838 7.617398 1.376349 6.843740 7.045111 19 C 8.882419 11.095655 6.465063 1.159412 9.992814 20 C 6.220466 8.289005 2.455743 5.377784 7.515797 21 C 7.228950 9.254539 3.729603 4.819513 8.482152 22 C 7.971756 10.079779 4.867798 3.501345 9.180891 23 C 7.830739 10.036686 5.070828 2.586424 9.011682 24 C 6.910962 9.155669 4.228670 3.501574 8.108603 25 C 6.047346 8.245388 2.849238 4.820630 7.316301 26 C 3.621367 4.165718 4.409969 11.310405 4.258619 27 C 4.000782 4.543357 5.167453 11.524445 4.470029 28 C 4.963105 4.962420 6.510140 12.848784 5.124630 29 C 5.550498 5.068371 7.178638 13.908681 5.572928 30 C 5.280176 4.722968 6.658393 13.740034 5.398826 31 C 4.366483 4.258733 5.336326 12.503065 4.761982 32 H 2.094528 2.144695 6.882989 10.891806 1.077439 33 H 3.224364 2.146997 6.088920 12.467814 3.140531 34 H 3.497289 5.417268 1.961384 8.143445 4.744550 35 H 5.063413 5.866762 3.314893 10.914417 6.005928 36 H 7.351046 8.954528 3.340554 7.705683 8.581964 37 H 7.624756 9.511816 4.075893 5.620153 8.857903 38 H 8.841337 10.899452 5.825720 3.483151 10.018313 39 H 7.088705 9.347358 4.861800 3.484096 8.221016 40 H 5.505080 7.690745 2.492031 5.632002 6.768376 41 H 3.954502 4.918853 4.919463 10.749431 4.542466 42 H 6.461863 5.754197 8.247112 14.916537 6.338715 43 H 6.035437 5.191744 7.413519 14.629839 6.057301 44 H 3.283755 3.899732 3.763636 10.633766 4.107080 45 H 2.618416 4.195356 2.695668 8.930891 3.814472 46 H 5.622651 7.074702 2.924650 9.531971 6.711127 47 H 6.651961 7.841421 3.442844 10.486334 7.718239 48 H 5.879928 6.795557 4.132820 11.228177 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499647 2.477764 17 C 7.054213 4.644512 4.772239 3.903889 4.682941 18 C 6.703041 4.263520 4.238405 3.656516 4.326022 19 C 10.730348 8.835957 8.881194 8.881435 9.192131 20 C 7.544410 5.242683 5.249833 4.912719 5.438199 21 C 8.531330 6.309976 6.508878 6.131035 6.725143 22 C 9.485426 7.381129 7.567853 7.321312 7.829427 23 C 9.563966 7.548623 7.585051 7.508324 7.869327 24 C 8.698321 6.686777 6.541416 6.558246 6.809056 25 C 7.652528 5.486609 5.287224 5.200081 5.508860 26 C 3.289623 2.527682 1.516853 2.516190 3.004267 27 C 4.022657 3.635847 2.525830 3.555054 3.567990 28 C 4.603174 4.771014 3.793503 4.696192 4.572104 29 C 4.614869 5.106158 4.334260 5.072568 5.081134 30 C 3.982046 4.384017 3.832055 4.406792 4.702409 31 C 3.266230 3.081928 2.546905 3.134054 3.707943 32 H 3.123147 4.454085 5.118995 6.635858 7.563648 33 H 1.077243 2.824372 3.702340 4.709075 5.898128 34 H 4.704611 2.636446 1.919520 2.479563 3.009419 35 H 4.634447 2.753588 2.157481 1.089609 2.153866 36 H 7.918836 5.584714 5.821984 4.936894 5.688616 37 H 8.707581 6.489487 6.815483 6.306814 7.009142 38 H 10.311747 8.253908 8.534816 8.253653 8.805301 39 H 9.001703 7.131010 6.870031 7.025363 7.144848 40 H 7.110027 4.979888 4.552433 4.566406 4.737573 41 H 4.531195 3.894720 2.722396 3.780375 3.654314 42 H 5.438254 6.153161 5.413612 6.115855 6.037386 43 H 4.437422 5.042185 4.676268 5.095383 5.453638 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213100 46 H 6.183627 4.175019 2.772074 2.157864 1.088362 47 H 6.752553 4.686169 3.498514 2.163464 1.088353 48 H 5.818367 4.236236 2.805410 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521179 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835224 6.192009 5.722789 10.258275 6.734840 27 C 4.828127 7.187932 6.530313 10.534419 7.363126 28 C 6.071582 8.466923 7.874920 11.877300 8.739325 29 C 6.522916 8.911642 8.507866 12.898904 9.517925 30 C 5.829157 8.135073 7.910537 12.682328 9.047120 31 C 4.500093 6.782017 6.560215 11.426455 7.714713 32 H 7.059186 8.501296 7.732636 10.104553 8.038574 33 H 5.474151 7.182685 7.017648 11.440421 8.010789 34 H 2.470419 4.214247 3.203600 7.088307 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157532 5.876049 4.619403 2.667717 3.397224 40 H 3.756311 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801508 6.920582 42 H 7.580110 9.971403 9.579874 13.921224 10.586380 43 H 6.474587 8.684630 8.601609 13.555101 9.809004 44 H 3.044626 4.662563 4.599609 9.535427 5.744028 45 H 2.631746 3.929834 3.455190 7.854342 4.314523 46 H 2.745167 4.782418 4.140505 8.473154 5.014430 47 H 2.699092 4.526501 4.395802 9.382216 5.560868 48 H 3.427876 5.713616 5.374984 10.150576 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015547 9.053894 8.999619 7.885101 6.674497 27 C 8.706685 9.619029 9.369458 8.139129 7.046837 28 C 10.083671 11.000514 10.733007 9.484336 8.412929 29 C 10.820415 11.834011 11.694289 10.505174 9.356473 30 C 10.279629 11.387081 11.407705 10.316561 9.085722 31 C 8.923639 10.050478 10.126518 9.085014 7.826032 32 H 8.965823 9.529500 9.243801 8.345746 7.704933 33 H 8.978222 10.028558 10.214746 9.380396 8.252643 34 H 5.149304 6.027676 5.844192 4.703433 3.517944 35 H 6.802467 8.064202 8.377845 7.511501 6.139669 36 H 2.909844 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087157 8.705453 7.418705 6.423837 42 H 11.894976 12.899911 12.734425 11.525902 10.396915 43 H 10.990494 12.148158 12.253549 11.212367 9.951692 44 H 6.707965 7.877706 8.206659 7.445532 6.197701 45 H 5.310470 6.355990 6.568132 5.796686 4.630914 46 H 6.362763 7.338495 7.212658 6.061751 4.842043 47 H 6.749222 7.894672 8.044734 7.085124 5.784546 48 H 7.780715 8.868347 8.852773 7.736754 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138749 5.137768 5.713049 6.259827 6.255387 33 H 3.393777 4.307321 4.736952 4.448339 3.557880 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038893 36 H 7.234995 8.256612 9.528870 9.938509 9.113509 37 H 8.326247 9.154268 10.513623 11.135752 10.472768 38 H 10.034516 10.646481 12.028874 12.830309 12.335240 39 H 8.101106 8.172876 9.469770 10.584746 10.536177 40 H 5.845687 6.097742 7.445948 8.444773 8.270232 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159105 1.079828 44 H 2.898864 4.197629 5.176194 5.236973 4.263416 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360035 3.611732 4.716623 5.485252 5.324342 47 H 3.995960 4.611080 5.522627 5.913003 5.448149 48 H 2.664148 3.038892 3.795303 4.214918 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717752 0.000000 33 H 2.931945 4.152749 0.000000 34 H 4.416208 5.388155 5.246161 0.000000 35 H 2.804244 7.004624 4.399274 3.488798 0.000000 36 H 7.763650 9.348710 8.016769 5.250620 5.199768 37 H 9.098692 9.414646 9.050794 5.696855 6.828816 38 H 10.984089 10.350821 10.832942 7.057685 8.936626 39 H 9.377385 8.350014 9.752871 4.963958 8.038073 40 H 7.067298 7.169676 7.724699 2.691077 5.585018 41 H 3.358320 5.064699 5.006595 3.154340 4.414025 42 H 3.376735 6.943425 5.222107 6.904326 5.947148 43 H 2.129379 6.934116 3.784995 6.532446 4.530451 44 H 2.971936 5.153366 2.541336 3.533709 2.451205 45 H 4.131000 4.682234 3.705230 2.395411 3.255553 46 H 4.353270 7.438480 6.391897 2.552962 3.054030 47 H 4.500957 8.579709 6.691635 3.837352 2.508590 48 H 3.199572 7.595337 5.774871 3.652648 2.478183 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285786 4.942306 2.466018 0.000000 41 H 8.175927 8.844831 10.138306 7.348479 5.422745 42 H 10.993712 12.213757 13.900983 11.566762 9.466293 43 H 9.610306 11.099068 13.062638 11.485737 9.182449 44 H 5.522582 6.719449 8.685139 7.983135 5.777202 45 H 4.826461 5.503097 7.206576 6.318490 4.272243 46 H 5.800036 6.802185 8.358556 6.287342 3.970846 47 H 5.429672 6.936636 8.818343 7.499745 5.133075 48 H 6.718203 8.072418 9.857038 7.990541 5.625137 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940923 2.517409 0.000000 44 H 4.657598 6.246438 4.715537 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371517 6.436919 6.187923 4.651629 4.331889 47 H 4.720230 6.816446 6.074750 4.766736 4.906388 48 H 3.315822 5.104012 4.705295 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6466895215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068375064 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000002 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3366 1948. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.11D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000054 0.000005684 0.000002274 2 9 0.000002927 0.000004273 0.000002015 3 9 -0.000002675 -0.000002454 -0.000001330 4 8 -0.000000765 -0.000001576 -0.000000577 5 7 0.000004461 -0.000001142 0.000000217 6 7 0.000004818 -0.000003970 -0.000001098 7 7 0.000007486 -0.000003305 -0.000000613 8 7 -0.000001568 0.000001287 0.000000151 9 7 -0.000003636 -0.000007473 -0.000003348 10 6 0.000006035 -0.000004347 -0.000000701 11 6 0.000006402 -0.000001141 0.000000470 12 6 0.000003277 0.000000587 0.000000583 13 6 -0.000000218 0.000001042 0.000000278 14 6 -0.000000891 0.000003406 0.000000988 15 6 -0.000004137 0.000003394 0.000000891 16 6 -0.000000842 0.000003017 0.000001257 17 6 -0.000000333 0.000004081 0.000001495 18 6 -0.000001070 0.000001729 0.000000608 19 6 -0.000003271 -0.000005832 -0.000002677 20 6 -0.000001664 -0.000000229 -0.000000320 21 6 -0.000000849 -0.000000037 -0.000000051 22 6 -0.000001409 -0.000001868 -0.000000920 23 6 -0.000002628 -0.000004022 -0.000001818 24 6 -0.000003522 -0.000004177 -0.000002093 25 6 -0.000002831 -0.000002418 -0.000001281 26 6 0.000000287 0.000000773 0.000000330 27 6 -0.000001258 -0.000000928 -0.000000353 28 6 -0.000001531 -0.000000597 -0.000000520 29 6 0.000000071 0.000000959 0.000000359 30 6 0.000001277 0.000002752 0.000001389 31 6 0.000001359 0.000002682 0.000001038 32 1 0.000006600 -0.000006720 -0.000001768 33 1 0.000006916 0.000001051 0.000001222 34 1 -0.000001303 -0.000001173 -0.000000630 35 1 -0.000000143 0.000004705 0.000001856 36 1 0.000000156 0.000004814 0.000001916 37 1 0.000000168 0.000001569 0.000000625 38 1 -0.000000794 -0.000001700 -0.000000749 39 1 -0.000004424 -0.000005851 -0.000002803 40 1 -0.000003510 -0.000002525 -0.000001421 41 1 -0.000002309 -0.000002240 -0.000001124 42 1 -0.000000166 0.000001045 0.000000385 43 1 0.000002412 0.000004165 0.000001902 44 1 0.000004083 0.000002345 0.000001390 45 1 0.000003150 0.000000068 0.000000379 46 1 -0.000005042 0.000001755 0.000000060 47 1 -0.000004982 0.000005091 0.000001331 48 1 -0.000004170 0.000003456 0.000000786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000056 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 24 DE= 2.32D-11 DEPred=-3.57D-11 R=-6.49D-01 Trust test=-6.49D-01 RLast= 4.66D-05 DXMaxT set to 1.06D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00192 0.00246 0.00329 0.00347 0.00681 Eigenvalues --- 0.00851 0.01113 0.01317 0.01680 0.01764 Eigenvalues --- 0.01833 0.01880 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02231 0.02240 Eigenvalues --- 0.02250 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02307 0.02315 0.02321 0.02553 Eigenvalues --- 0.02617 0.02684 0.03600 0.03833 0.04645 Eigenvalues --- 0.04802 0.04966 0.05389 0.05494 0.05621 Eigenvalues --- 0.05697 0.05972 0.06036 0.06572 0.06887 Eigenvalues --- 0.07483 0.08367 0.08550 0.09618 0.12743 Eigenvalues --- 0.15435 0.15672 0.15880 0.15960 0.15983 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16010 Eigenvalues --- 0.16054 0.16130 0.16275 0.16368 0.16961 Eigenvalues --- 0.19093 0.19430 0.20553 0.22041 0.22267 Eigenvalues --- 0.22736 0.23042 0.23078 0.23587 0.23969 Eigenvalues --- 0.24135 0.24568 0.24928 0.24991 0.25081 Eigenvalues --- 0.25205 0.25408 0.25806 0.26136 0.26351 Eigenvalues --- 0.29369 0.30015 0.30780 0.31037 0.32563 Eigenvalues --- 0.33528 0.34335 0.34694 0.34946 0.35026 Eigenvalues --- 0.35087 0.35131 0.35343 0.35836 0.35949 Eigenvalues --- 0.35970 0.35995 0.36027 0.36047 0.36207 Eigenvalues --- 0.36396 0.36467 0.36605 0.36984 0.38471 Eigenvalues --- 0.38987 0.40454 0.41245 0.42225 0.42930 Eigenvalues --- 0.43391 0.44019 0.46110 0.46261 0.46817 Eigenvalues --- 0.47214 0.47519 0.47680 0.47896 0.48362 Eigenvalues --- 0.48862 0.49447 0.50135 0.52579 0.52946 Eigenvalues --- 0.53474 0.53938 0.54514 0.56034 0.60156 Eigenvalues --- 0.64446 0.67198 1.28553 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-4.12844649D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.91899683D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 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0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.665906D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103192 6.706963 2 9 0 -1.697971 11.030856 3.033314 3 9 0 2.321142 9.169676 -0.074239 4 8 0 1.177309 8.315308 4.492342 5 7 0 1.079646 11.286667 4.980770 6 7 0 2.365446 11.070320 5.325516 7 7 0 2.158585 13.025054 4.211880 8 7 0 -0.480507 7.326299 6.511773 9 7 0 3.577042 4.015008 12.028595 10 6 0 2.968307 12.140087 4.844125 11 6 0 0.977262 12.448358 4.315567 12 6 0 0.046913 10.313804 5.240855 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262504 7.089585 3.487092 16 6 0 -1.427898 7.895381 5.824324 17 6 0 -2.170523 7.374867 8.072294 18 6 0 -0.877202 7.027845 7.795476 19 6 0 2.820725 4.525153 11.313072 20 6 0 0.069100 6.385313 8.712488 21 6 0 -0.209363 6.270743 10.078594 22 6 0 0.686371 5.659837 10.934074 23 6 0 1.889805 5.153202 10.432558 24 6 0 2.181358 5.264833 9.070382 25 6 0 1.275698 5.875482 8.223214 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221333 9.171604 1.995011 28 6 0 1.317702 9.627938 0.693629 29 6 0 0.424062 10.533386 0.153379 30 6 0 -0.604302 11.000355 0.960180 31 6 0 -0.697944 10.542410 2.259040 32 1 0 4.029001 12.289439 4.960300 33 1 0 0.037499 12.824261 3.946792 34 1 0 0.991857 7.854069 5.328290 35 1 0 -2.085135 8.975081 4.125311 36 1 0 -2.727352 7.232238 8.982023 37 1 0 -1.127563 6.672536 10.482517 38 1 0 0.464499 5.577944 11.988014 39 1 0 3.110660 4.872292 8.683976 40 1 0 1.494889 5.956679 7.169171 41 1 0 1.937673 8.464721 2.381702 42 1 0 0.534551 10.864825 -0.868154 43 1 0 -1.328847 11.713573 0.596333 44 1 0 -0.907556 10.831524 5.209442 45 1 0 0.199135 9.921039 6.243299 46 1 0 -0.412079 6.452177 3.721659 47 1 0 -2.178030 6.518116 3.627611 48 1 0 -1.197676 7.387413 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382602 3.401938 5.619261 3.012819 0.000000 6 N 6.201965 4.665523 5.724663 3.113831 1.348680 7 N 7.487696 4.498763 5.767250 4.819053 2.185702 8 N 2.551101 5.225480 7.390727 2.793670 4.523556 9 N 9.328373 12.568331 13.214631 9.002578 10.430045 10 C 7.364376 5.126751 5.782082 4.237967 2.077026 11 C 6.297018 3.287911 5.641469 4.141663 1.342573 12 C 3.966838 2.903793 5.893333 2.414965 1.442444 13 C 3.993451 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437352 3.822669 15 C 3.752975 3.991135 5.463733 2.909571 5.033114 16 C 1.731165 4.206409 7.104377 2.955946 4.301184 17 C 1.711870 6.243467 9.474303 4.990839 5.951748 18 C 2.538386 6.275026 8.760666 4.097472 5.467119 19 C 8.171588 11.458498 12.308210 7.974237 9.425894 20 C 3.975442 7.546961 9.488464 4.771021 6.242611 21 C 4.688198 8.631952 10.857592 6.108136 7.266970 22 C 6.059624 9.846569 11.669379 6.984874 8.201079 23 C 6.749036 10.107807 11.256594 6.767033 8.246074 24 C 6.283986 9.205563 9.944417 5.592134 7.362144 25 C 4.971895 7.896559 8.988460 4.458906 6.311323 26 C 5.204109 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021557 4.603003 29 C 7.740921 3.611721 2.347430 4.930907 4.929597 30 C 6.833825 2.344127 3.602726 4.781191 4.368387 31 C 5.531205 1.355778 4.055056 3.669358 3.334900 32 H 8.283861 6.172156 6.164113 4.913741 3.115231 33 H 6.208954 2.657555 5.894040 4.682675 2.125882 34 H 4.138776 4.753322 5.717093 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132760 10.547837 6.047864 6.851398 37 H 4.410474 8.649331 11.383074 6.625204 7.512070 38 H 6.753045 10.705007 12.721856 8.011639 9.059216 39 H 7.106785 9.642656 9.787604 5.758646 7.680037 40 H 4.915172 7.283333 7.966997 3.581815 5.776703 41 H 6.501282 4.497505 2.583729 2.248395 3.931253 42 H 8.764868 4.498131 2.587613 5.970602 5.889397 43 H 7.269889 2.557583 4.499277 5.745250 5.020595 44 H 3.696822 2.323794 6.411203 3.345480 2.051443 45 H 3.624942 3.890335 6.706620 2.569250 2.057722 46 H 4.223801 4.805376 5.409635 2.567365 5.213722 47 H 3.538340 4.576950 6.401330 3.903326 5.931490 48 H 4.648433 3.724847 4.678740 3.271842 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688058 0.000000 9 N 9.806970 12.012243 7.606817 0.000000 10 C 1.318931 1.355931 6.152066 10.862967 0.000000 11 C 2.201372 1.318656 5.760546 11.720539 2.082946 12 C 2.440303 3.587315 3.289163 9.910099 3.468032 13 C 3.198329 4.419678 2.953896 9.960678 4.224036 14 C 4.643582 5.818273 2.463264 10.008186 5.715104 15 C 5.691052 6.889046 3.133089 10.287443 6.726727 16 C 4.971771 6.463465 1.301534 8.865647 6.189098 17 C 6.463450 8.097444 2.300813 7.744383 7.715956 18 C 5.740825 7.617394 1.376349 6.843739 7.045100 19 C 8.882416 11.095660 6.465061 1.159412 9.992811 20 C 6.220456 8.289004 2.455742 5.377784 7.515787 21 C 7.228923 9.254525 3.729602 4.819513 8.482125 22 C 7.971734 10.079768 4.867796 3.501345 9.180868 23 C 7.830734 10.036689 5.070826 2.586424 9.011676 24 C 6.910975 9.155686 4.228669 3.501574 8.108615 25 C 6.047359 8.245403 2.849238 4.820629 7.316314 26 C 3.621381 4.165716 4.409969 11.310403 4.258630 27 C 4.000798 4.543350 5.167451 11.524437 4.470041 28 C 4.963125 4.962415 6.510138 12.848776 5.124647 29 C 5.550520 5.068373 7.178637 13.908676 5.572949 30 C 5.280195 4.722976 6.658394 13.740034 5.398848 31 C 4.366500 4.258740 5.336327 12.503066 4.761999 32 H 2.094528 2.144695 6.882985 10.891798 1.077439 33 H 3.224364 2.146997 6.088928 12.467832 3.140531 34 H 3.497288 5.417261 1.961384 8.143442 4.744546 35 H 5.063417 5.866766 3.314894 10.914416 6.005933 36 H 7.351021 8.954517 3.340553 7.705683 8.581941 37 H 7.624715 9.511790 4.075892 5.620153 8.857863 38 H 8.841305 10.899433 5.825718 3.483151 10.018279 39 H 7.088734 9.347386 4.861800 3.484095 8.221044 40 H 5.505112 7.690773 2.492031 5.632002 6.768407 41 H 3.954514 4.918840 4.919460 10.749419 4.542472 42 H 6.461885 5.754200 8.247111 14.916530 6.338738 43 H 6.035457 5.191757 7.413520 14.629840 6.057324 44 H 3.283754 3.899734 3.763647 10.633783 4.107080 45 H 2.618411 4.195357 2.695675 8.930907 3.814469 46 H 5.622655 7.074698 2.924638 9.531949 6.711130 47 H 6.651964 7.841419 3.442839 10.486321 7.718241 48 H 5.879933 6.795553 4.132813 11.228158 6.761136 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499647 2.477763 17 C 7.054209 4.644505 4.772236 3.903890 4.682944 18 C 6.703042 4.263521 4.238404 3.656516 4.326019 19 C 10.730359 8.835968 8.881195 8.881432 9.192117 20 C 7.544414 5.242688 5.249833 4.912717 5.438192 21 C 8.531324 6.309972 6.508872 6.131033 6.725140 22 C 9.485424 7.381129 7.567849 7.321310 7.829420 23 C 9.563975 7.548632 7.585052 7.508321 7.869315 24 C 8.698341 6.686796 6.541422 6.558243 6.809040 25 C 7.652546 5.486628 5.287231 5.200078 5.508844 26 C 3.289616 2.527682 1.516853 2.516190 3.004267 27 C 4.022644 3.635847 2.525830 3.555054 3.567990 28 C 4.603162 4.771014 3.793503 4.696192 4.572104 29 C 4.614862 5.106159 4.334260 5.072568 5.081133 30 C 3.982045 4.384018 3.832055 4.406791 4.702408 31 C 3.266230 3.081929 2.546905 3.134054 3.707942 32 H 3.123147 4.454085 5.118998 6.635860 7.563653 33 H 1.077243 2.824372 3.702332 4.709073 5.898121 34 H 4.704605 2.636449 1.919521 2.479563 3.009417 35 H 4.634450 2.753588 2.157482 1.089609 2.153866 36 H 7.918831 5.584706 5.821980 4.936895 5.688620 37 H 8.707564 6.489472 6.815473 6.306812 7.009144 38 H 10.311739 8.253903 8.534809 8.253650 8.805297 39 H 9.001731 7.131037 6.870040 7.025360 7.144827 40 H 7.110055 4.979917 4.552445 4.566403 4.737551 41 H 4.531179 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153162 5.413612 6.115855 6.037385 43 H 4.437426 5.042186 4.676268 5.095382 5.453636 44 H 2.639262 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183622 4.175020 2.772076 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722788 10.258274 6.734838 27 C 4.828127 7.187930 6.530311 10.534412 7.363122 28 C 6.071581 8.466921 7.874917 11.877292 8.739321 29 C 6.522916 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135072 7.910537 12.682328 9.047120 31 C 4.500093 6.782016 6.560215 11.426456 7.714713 32 H 7.059180 8.501272 7.732621 10.104542 8.038559 33 H 5.474155 7.182690 7.017655 11.440438 8.010799 34 H 2.470419 4.214243 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847975 7.102669 6.268739 9.801498 6.920575 42 H 7.580110 9.971402 9.579873 13.921218 10.586377 43 H 6.474588 8.684629 8.601610 13.555102 9.809005 44 H 3.044630 4.662562 4.599616 9.535444 5.744039 45 H 2.631742 3.929822 3.455189 7.854357 4.314529 46 H 2.745163 4.782417 4.140497 8.473133 5.014417 47 H 2.699093 4.526509 4.395802 9.382204 5.560864 48 H 3.427876 5.713620 5.374981 10.150560 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885104 6.674500 27 C 8.706676 9.619020 9.369451 8.139127 7.046836 28 C 10.083663 11.000505 10.733000 9.484332 8.412927 29 C 10.820409 11.834004 11.694285 10.505173 9.356473 30 C 10.279625 11.387078 11.407705 10.316564 9.085725 31 C 8.923636 10.050475 10.126520 9.085019 7.826037 32 H 8.965788 9.529468 9.243789 8.345755 7.704942 33 H 8.978225 10.028564 10.214761 9.380418 8.252663 34 H 5.149295 6.027668 5.844189 4.703435 3.517948 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286463 9.087145 8.705443 7.418700 6.423834 42 H 11.894970 12.899904 12.734420 11.525900 10.396914 43 H 10.990492 12.148156 12.253550 11.212371 9.951697 44 H 6.707968 7.877712 8.206675 7.445555 6.197723 45 H 5.310463 6.355990 6.568145 5.796711 4.630938 46 H 6.362754 7.338482 7.212639 6.061727 4.842021 47 H 6.749224 7.894671 8.044723 7.085106 5.784529 48 H 7.780711 8.868339 8.852759 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138764 5.137785 5.713074 6.259856 6.255414 33 H 3.393760 4.307298 4.736926 4.448316 3.557864 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256610 9.528868 9.938508 9.113508 37 H 8.326238 9.154257 10.513612 11.135744 10.472761 38 H 10.034509 10.646469 12.028862 12.830301 12.335234 39 H 8.101112 8.172876 9.469769 10.584748 10.536182 40 H 5.845696 6.097747 7.445950 8.444776 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433339 5.668856 6.124759 5.451769 46 H 3.360038 3.611736 4.716627 5.485255 5.324345 47 H 3.995958 4.611080 5.522625 5.913000 5.448145 48 H 2.664146 3.038889 3.795300 4.214916 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717773 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416209 5.388150 5.246155 0.000000 35 H 2.804244 7.004630 4.399276 3.488798 0.000000 36 H 7.763648 9.348681 8.016774 5.250615 5.199770 37 H 9.098685 9.414597 9.050789 5.696843 6.828816 38 H 10.984085 10.350778 10.832944 7.057675 8.936626 39 H 9.377393 8.350041 9.752899 4.963965 8.038072 40 H 7.067307 7.169706 7.724726 2.691091 5.585017 41 H 3.358320 5.064710 5.006571 3.154338 4.414026 42 H 3.376735 6.943456 5.222083 6.904325 5.947149 43 H 2.129379 6.934144 3.784984 6.532446 4.530451 44 H 2.971934 5.153366 2.541341 3.533714 2.451206 45 H 4.131001 4.682230 3.705235 2.395415 3.255549 46 H 4.353272 7.438485 6.391890 2.552960 3.054030 47 H 4.500954 8.579713 6.691630 3.837352 2.508588 48 H 3.199571 7.595344 5.774860 3.652643 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844818 10.138292 7.348477 5.422748 42 H 10.993712 12.213748 13.900974 11.566762 9.466295 43 H 9.610306 11.099063 13.062634 11.485744 9.182456 44 H 5.522579 6.719442 8.685141 7.983163 5.777230 45 H 4.826447 5.503078 7.206570 6.318523 4.272279 46 H 5.800036 6.802181 8.358546 6.287314 3.970816 47 H 5.429683 6.936646 8.818345 7.499721 5.133049 48 H 6.718209 8.072419 9.857033 7.990517 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371522 6.436922 6.187925 4.651631 4.331888 47 H 4.720231 6.816443 6.074745 4.766737 4.906386 48 H 3.315819 5.104010 4.705294 4.427656 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6467517782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068997624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1622. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1622. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000005713 0.000002229 2 9 0.000002844 0.000004300 0.000002044 3 9 -0.000002757 -0.000002422 -0.000001257 4 8 -0.000000972 -0.000001427 -0.000000648 5 7 0.000004644 -0.000001184 0.000000111 6 7 0.000004887 -0.000003748 -0.000000624 7 7 0.000007291 -0.000003017 0.000000068 8 7 -0.000001520 0.000001348 0.000000357 9 7 -0.000003602 -0.000007462 -0.000003295 10 6 0.000006080 -0.000004795 -0.000001456 11 6 0.000006555 -0.000000889 0.000000147 12 6 0.000003168 0.000000444 0.000000625 13 6 0.000000018 0.000000771 0.000000401 14 6 -0.000000986 0.000003263 0.000001029 15 6 -0.000004073 0.000003366 0.000000846 16 6 -0.000000771 0.000003063 0.000001203 17 6 -0.000000246 0.000004040 0.000001514 18 6 -0.000001046 0.000001660 0.000000433 19 6 -0.000003309 -0.000005855 -0.000002738 20 6 -0.000001666 -0.000000237 -0.000000280 21 6 -0.000000877 -0.000000026 -0.000000143 22 6 -0.000001388 -0.000001894 -0.000000891 23 6 -0.000002598 -0.000004025 -0.000001823 24 6 -0.000003444 -0.000004194 -0.000002040 25 6 -0.000002898 -0.000002360 -0.000001278 26 6 0.000000298 0.000000766 0.000000398 27 6 -0.000001173 -0.000000906 -0.000000572 28 6 -0.000001453 -0.000000651 -0.000000462 29 6 0.000000015 0.000000949 0.000000420 30 6 0.000001381 0.000002761 0.000001178 31 6 0.000001343 0.000002774 0.000001082 32 1 0.000006566 -0.000006733 -0.000001772 33 1 0.000006861 0.000000942 0.000001207 34 1 -0.000001395 -0.000001148 -0.000000614 35 1 -0.000000137 0.000004767 0.000001813 36 1 0.000000127 0.000004850 0.000001906 37 1 0.000000156 0.000001543 0.000000616 38 1 -0.000000798 -0.000001717 -0.000000750 39 1 -0.000004435 -0.000005828 -0.000002790 40 1 -0.000003515 -0.000002519 -0.000001380 41 1 -0.000002330 -0.000002248 -0.000001147 42 1 -0.000000187 0.000001052 0.000000400 43 1 0.000002427 0.000004157 0.000001914 44 1 0.000004056 0.000002357 0.000001376 45 1 0.000003126 0.000000077 0.000000438 46 1 -0.000005052 0.000001765 0.000000065 47 1 -0.000005001 0.000005061 0.000001333 48 1 -0.000004216 0.000003495 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 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 19 25 DE= -6.37D-12 DEPred=-6.67D-12 R= 9.55D-01 Trust test= 9.55D-01 RLast= 5.54D-05 DXMaxT set to 1.06D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00246 0.00340 0.00362 0.00689 Eigenvalues --- 0.00851 0.01119 0.01324 0.01680 0.01771 Eigenvalues --- 0.01833 0.01883 0.01936 0.02113 0.02122 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02241 Eigenvalues --- 0.02249 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02297 0.02307 0.02315 0.02321 0.02554 Eigenvalues --- 0.02622 0.02681 0.03569 0.03848 0.04653 Eigenvalues --- 0.04812 0.04971 0.05393 0.05486 0.05622 Eigenvalues --- 0.05696 0.05974 0.06056 0.06572 0.06921 Eigenvalues --- 0.07498 0.08349 0.08560 0.09620 0.12753 Eigenvalues --- 0.15513 0.15675 0.15883 0.15953 0.15982 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16012 Eigenvalues --- 0.16056 0.16130 0.16244 0.16439 0.16960 Eigenvalues --- 0.19092 0.19428 0.20619 0.22041 0.22267 Eigenvalues --- 0.22758 0.23045 0.23070 0.23587 0.23977 Eigenvalues --- 0.24142 0.24572 0.24934 0.24994 0.25087 Eigenvalues --- 0.25198 0.25435 0.25815 0.26140 0.26341 Eigenvalues --- 0.29393 0.30006 0.30715 0.31070 0.32653 Eigenvalues --- 0.33540 0.34312 0.34698 0.34949 0.35025 Eigenvalues --- 0.35093 0.35148 0.35346 0.35837 0.35949 Eigenvalues --- 0.35969 0.35994 0.36028 0.36051 0.36210 Eigenvalues --- 0.36397 0.36469 0.36619 0.36965 0.38478 Eigenvalues --- 0.38973 0.40373 0.41250 0.42223 0.42928 Eigenvalues --- 0.43369 0.44070 0.46110 0.46261 0.46839 Eigenvalues --- 0.47238 0.47547 0.47739 0.47905 0.48391 Eigenvalues --- 0.48862 0.49496 0.50152 0.52625 0.52983 Eigenvalues --- 0.53492 0.53941 0.54500 0.56026 0.60160 Eigenvalues --- 0.64392 0.67205 1.28550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-4.10031129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.57447273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004539 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24370 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85112 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93438 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13727 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00004 0.00004 -1.34744 D15 2.79712 0.00000 0.00000 0.00004 0.00004 2.79716 D16 0.75014 0.00000 0.00000 0.00004 0.00004 0.75018 D17 1.70791 0.00000 0.00000 0.00003 0.00003 1.70794 D18 -0.43068 0.00000 0.00000 0.00004 0.00004 -0.43065 D19 -2.47766 0.00000 0.00000 0.00004 0.00004 -2.47762 D20 -0.00288 0.00000 0.00000 0.00001 0.00001 -0.00287 D21 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00179 -0.00000 0.00000 -0.00001 -0.00001 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13837 D30 1.25009 0.00000 0.00000 0.00002 0.00002 1.25011 D31 -2.92188 -0.00000 0.00000 0.00002 0.00002 -2.92186 D32 -0.81066 0.00000 0.00000 0.00002 0.00002 -0.81064 D33 -2.92536 0.00000 0.00000 0.00002 0.00002 -2.92535 D34 -0.81414 -0.00000 0.00000 0.00002 0.00002 -0.81413 D35 1.29707 0.00000 0.00000 0.00002 0.00002 1.29708 D36 -0.84155 0.00000 0.00000 0.00002 0.00002 -0.84154 D37 1.26966 -0.00000 0.00000 0.00001 0.00001 1.26968 D38 -2.90231 0.00000 0.00000 0.00002 0.00002 -2.90229 D39 -0.98070 0.00000 0.00000 0.00000 0.00000 -0.98069 D40 1.14423 -0.00000 0.00000 0.00000 0.00000 1.14423 D41 -3.07578 0.00000 0.00000 0.00000 0.00000 -3.07578 D42 -3.08319 0.00000 0.00000 0.00000 0.00000 -3.08319 D43 -0.95826 0.00000 0.00000 0.00000 0.00000 -0.95826 D44 1.10491 0.00000 0.00000 0.00000 0.00000 1.10491 D45 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D46 -3.08459 -0.00000 0.00000 0.00000 0.00000 -3.08459 D47 -1.02142 0.00000 0.00000 0.00000 0.00000 -1.02142 D48 0.08547 0.00000 0.00000 -0.00000 -0.00000 0.08547 D49 -3.06281 0.00000 0.00000 0.00000 0.00000 -3.06281 D50 2.17398 -0.00000 0.00000 -0.00000 -0.00000 2.17398 D51 -0.97429 -0.00000 0.00000 0.00000 0.00000 -0.97429 D52 -2.00620 0.00000 0.00000 0.00000 0.00000 -2.00620 D53 1.12871 0.00000 0.00000 0.00000 0.00000 1.12871 D54 1.02060 0.00000 0.00000 0.00000 0.00000 1.02060 D55 3.11469 0.00000 0.00000 0.00000 0.00000 3.11469 D56 -1.07335 0.00000 0.00000 0.00000 0.00000 -1.07335 D57 -1.10457 -0.00000 0.00000 -0.00000 -0.00000 -1.10457 D58 0.98952 -0.00000 0.00000 -0.00000 -0.00000 0.98951 D59 3.08466 -0.00000 0.00000 -0.00000 -0.00000 3.08466 D60 3.09659 0.00000 0.00000 0.00000 0.00000 3.09659 D61 -1.09251 0.00000 0.00000 0.00000 0.00000 -1.09251 D62 1.00264 0.00000 0.00000 0.00000 0.00000 1.00264 D63 2.29995 0.00000 0.00000 0.00004 0.00004 2.29999 D64 -0.85170 0.00000 0.00000 0.00003 0.00003 -0.85167 D65 -1.84299 0.00000 0.00000 0.00004 0.00004 -1.84296 D66 1.28854 0.00000 0.00000 0.00003 0.00003 1.28857 D67 0.24780 0.00000 0.00000 0.00004 0.00004 0.24784 D68 -2.90385 0.00000 0.00000 0.00003 0.00003 -2.90383 D69 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D70 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13958 D71 3.11467 0.00000 0.00000 0.00000 0.00000 3.11468 D72 -0.01889 -0.00000 0.00000 0.00000 0.00000 -0.01889 D73 2.95019 0.00000 0.00000 0.00003 0.00003 2.95021 D74 -0.19024 0.00000 0.00000 0.00003 0.00003 -0.19021 D75 -0.19983 0.00000 0.00000 0.00003 0.00003 -0.19980 D76 2.94293 0.00000 0.00000 0.00003 0.00003 2.94296 D77 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D78 -0.01746 0.00000 0.00000 0.00000 0.00000 -0.01745 D79 -0.00490 -0.00000 0.00000 0.00000 0.00000 -0.00490 D80 3.12298 0.00000 0.00000 0.00000 0.00000 3.12298 D81 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D82 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D83 0.00218 -0.00000 0.00000 -0.00000 -0.00000 0.00218 D84 3.13686 0.00000 0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12361 0.00000 0.00000 -0.00000 -0.00000 -3.12361 D88 0.01075 -0.00000 0.00000 -0.00000 -0.00000 0.01075 D89 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D90 -0.00124 -0.00000 0.00000 -0.00000 -0.00000 -0.00124 D91 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13563 -0.00000 0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D94 0.00357 -0.00000 0.00000 0.00000 0.00000 0.00357 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11943 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000223 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-2.161322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103152 6.706948 2 9 0 -1.697949 11.030875 3.033342 3 9 0 2.321120 9.169672 -0.074257 4 8 0 1.177304 8.315276 4.492325 5 7 0 1.079671 11.286649 4.980760 6 7 0 2.365485 11.070282 5.325440 7 7 0 2.158587 13.025053 4.211876 8 7 0 -0.480507 7.326304 6.511777 9 7 0 3.577047 4.015065 12.028629 10 6 0 2.968331 12.140058 4.844052 11 6 0 0.977264 12.448361 4.315598 12 6 0 0.046942 10.313784 5.240861 13 6 0 0.063487 9.133597 4.239503 14 6 0 -1.258133 8.319263 4.395882 15 6 0 -1.262528 7.089593 3.487085 16 6 0 -1.427900 7.895375 5.824322 17 6 0 -2.170541 7.374827 8.072280 18 6 0 -0.877210 7.027830 7.795473 19 6 0 2.820727 4.525196 11.313099 20 6 0 0.069094 6.385311 8.712492 21 6 0 -0.209399 6.270696 10.078588 22 6 0 0.686338 5.659804 10.934075 23 6 0 1.889805 5.153229 10.432577 24 6 0 2.181387 5.264905 9.070411 25 6 0 1.275724 5.875538 8.223235 26 6 0 0.192756 9.629651 2.811896 27 6 0 1.221324 9.171595 1.995001 28 6 0 1.317691 9.627940 0.693623 29 6 0 0.424060 10.533406 0.153388 30 6 0 -0.604293 11.000382 0.960200 31 6 0 -0.697933 10.542425 2.259057 32 1 0 4.029032 12.289398 4.960182 33 1 0 0.037487 12.824283 3.946878 34 1 0 0.991856 7.854044 5.328278 35 1 0 -2.085132 8.975095 4.125320 36 1 0 -2.727377 7.232184 8.982002 37 1 0 -1.127625 6.672440 10.482498 38 1 0 0.464442 5.577876 11.988007 39 1 0 3.110714 4.872410 8.684019 40 1 0 1.494938 5.956769 7.169200 41 1 0 1.937657 8.464698 2.381680 42 1 0 0.534547 10.864854 -0.868143 43 1 0 -1.328830 11.713613 0.596365 44 1 0 -0.907526 10.831507 5.209469 45 1 0 0.199181 9.921013 6.243300 46 1 0 -0.412111 6.452172 3.721643 47 1 0 -2.178061 6.518135 3.627604 48 1 0 -1.197701 7.387428 2.442114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849549 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647060 4.215471 4.784555 0.000000 5 N 5.382642 3.401915 5.619251 3.012832 0.000000 6 N 6.202026 4.665486 5.724597 3.113826 1.348680 7 N 7.487729 4.498728 5.767262 4.819083 2.185702 8 N 2.551101 5.225469 7.390734 2.793670 4.523549 9 N 9.328374 12.568308 13.214657 9.002581 10.430018 10 C 7.364428 5.126707 5.782027 4.237977 2.077026 11 C 6.297041 3.287888 5.641505 4.141695 1.342573 12 C 3.966875 2.903791 5.893331 2.414966 1.442444 13 C 3.993466 2.856072 4.868955 1.405047 2.493536 14 C 2.844643 3.066398 5.789334 2.437350 3.822668 15 C 3.752952 3.991137 5.463736 2.909568 5.033113 16 C 1.731166 4.206407 7.104380 2.955948 4.301191 17 C 1.711870 6.243471 9.474310 4.990851 5.951783 18 C 2.538386 6.275020 8.760676 4.097479 5.467131 19 C 8.171589 11.458476 12.308234 7.974240 9.425870 20 C 3.975443 7.546950 9.488479 4.771028 6.242611 21 C 4.688196 8.631951 10.857617 6.108158 7.267003 22 C 6.059622 9.846563 11.669406 6.984893 8.201100 23 C 6.749036 10.107788 11.256616 6.767037 8.246057 24 C 6.283989 9.205534 9.944429 5.592121 7.362093 25 C 4.971898 7.896532 8.988467 4.458890 6.311276 26 C 5.204119 2.363733 3.615437 2.349629 2.869883 27 C 6.352224 3.613479 2.343369 2.640426 3.661732 28 C 7.503059 4.066521 1.344068 4.021558 4.602989 29 C 7.740926 3.611721 2.347430 4.930907 4.929576 30 C 6.833832 2.344127 3.602726 4.781191 4.368362 31 C 5.531215 1.355778 4.055056 3.669359 3.334878 32 H 8.283921 6.172107 6.164027 4.913745 3.115231 33 H 6.208959 2.657555 5.894123 4.682717 2.125883 34 H 4.138787 4.753318 5.717097 0.972596 3.451268 35 H 2.844880 2.359779 6.090103 3.348663 4.011363 36 H 2.442368 7.132765 10.547843 6.047878 6.851440 37 H 4.410470 8.649344 11.383105 6.625238 7.512136 38 H 6.753042 10.705007 12.721889 8.011666 9.059255 39 H 7.106788 9.642618 9.787610 5.758620 7.679956 40 H 4.915178 7.283296 7.966993 3.581774 5.776619 41 H 6.501287 4.497506 2.583729 2.248396 3.931255 42 H 8.764871 4.498131 2.587613 5.970603 5.889375 43 H 7.269896 2.557584 4.499277 5.745250 5.020567 44 H 3.696847 2.323799 6.411209 3.345480 2.051442 45 H 3.625000 3.890337 6.706613 2.569247 2.057724 46 H 4.223779 4.805378 5.409640 2.567362 5.213727 47 H 3.538303 4.576951 6.401332 3.903323 5.931489 48 H 4.648413 3.724850 4.678741 3.271837 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688056 0.000000 9 N 9.806972 12.012224 7.606820 0.000000 10 C 1.318931 1.355931 6.152074 10.862973 0.000000 11 C 2.201372 1.318656 5.760535 11.720503 2.082946 12 C 2.440304 3.587315 3.289144 9.910061 3.468032 13 C 3.198312 4.419687 2.953890 9.960670 4.224027 14 C 4.643575 5.818272 2.463266 10.008192 5.715097 15 C 5.691037 6.889051 3.133105 10.287477 6.726717 16 C 4.971789 6.463471 1.301534 8.865649 6.189112 17 C 6.463516 8.097476 2.300813 7.744383 7.716015 18 C 5.740866 7.617408 1.376349 6.843740 7.045136 19 C 8.882423 11.095646 6.465064 1.159412 9.992821 20 C 6.220489 8.289010 2.455743 5.377785 7.515818 21 C 7.229001 9.254566 3.729604 4.819513 8.482201 22 C 7.971799 10.079800 4.867799 3.501345 9.180934 23 C 7.830749 10.036681 5.070829 2.586423 9.011693 24 C 6.910940 9.155642 4.228670 3.501574 8.108583 25 C 6.047327 8.245363 2.849238 4.820630 7.316284 26 C 3.621335 4.165715 4.409967 11.310401 4.258593 27 C 4.000743 4.543362 5.167455 11.524449 4.470000 28 C 4.963059 4.962417 6.510143 12.848790 5.124589 29 C 5.550449 5.068354 7.178639 13.908682 5.572879 30 C 5.280132 4.722943 6.658392 13.740028 5.398779 31 C 4.366448 4.258714 5.336322 12.503057 4.761946 32 H 2.094528 2.144695 6.883000 10.891823 1.077439 33 H 3.224365 2.146997 6.088908 12.467779 3.140531 34 H 3.497292 5.417282 1.961385 8.143444 4.744559 35 H 5.063406 5.866753 3.314893 10.914416 6.005918 36 H 7.351100 8.954556 3.340553 7.705683 8.582013 37 H 7.624832 9.511865 4.075895 5.620152 8.857978 38 H 8.841396 10.899486 5.825721 3.483151 10.018372 39 H 7.088655 9.347309 4.861800 3.484096 8.220968 40 H 5.505026 7.690697 2.492030 5.632002 6.768328 41 H 3.954469 4.918868 4.919467 10.749440 4.542448 42 H 6.461811 5.754177 8.247114 14.916539 6.338661 43 H 6.035395 5.191711 7.413516 14.629830 6.057252 44 H 3.283757 3.899728 3.763615 10.633730 4.107080 45 H 2.618426 4.195356 2.695658 8.930858 3.814479 46 H 5.622645 7.074713 2.924659 9.531993 6.711127 47 H 6.651954 7.841420 3.442859 10.486365 7.718233 48 H 5.879905 6.795553 4.132827 11.228193 6.761112 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439250 1.547849 0.000000 14 C 4.696051 2.528898 1.560216 0.000000 15 C 5.866813 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892108 2.503814 1.499648 2.477763 17 C 7.054224 4.644528 4.772246 3.903889 4.682933 18 C 6.703041 4.263519 4.238406 3.656517 4.326025 19 C 10.730327 8.835933 8.881187 8.881438 9.192149 20 C 7.544403 5.242673 5.249832 4.912720 5.438208 21 C 8.531340 6.309983 6.508885 6.131037 6.725146 22 C 9.485430 7.381128 7.567858 7.321315 7.829434 23 C 9.563949 7.548602 7.585046 7.508327 7.869343 24 C 8.698287 6.686740 6.541402 6.558248 6.809079 25 C 7.652497 5.486574 5.287210 5.200082 5.508881 26 C 3.289635 2.527681 1.516853 2.516190 3.004268 27 C 4.022677 3.635846 2.525830 3.555054 3.567991 28 C 4.603191 4.771012 3.793503 4.696193 4.572107 29 C 4.614876 5.106156 4.334260 5.072569 5.081137 30 C 3.982043 4.384014 3.832055 4.406792 4.702413 31 C 3.266227 3.081926 2.546905 3.134054 3.707946 32 H 3.123147 4.454085 5.118985 6.635851 7.563636 33 H 1.077243 2.824373 3.702360 4.709081 5.898145 34 H 4.704623 2.636442 1.919519 2.479564 3.009422 35 H 4.634442 2.753590 2.157481 1.089609 2.153866 36 H 7.918851 5.584733 5.821992 4.936893 5.688605 37 H 8.707610 6.489511 6.815499 6.306817 7.009138 38 H 10.311761 8.253916 8.534825 8.253656 8.805305 39 H 9.001652 7.130960 6.870009 7.025364 7.144877 40 H 7.109979 4.979836 4.552407 4.566407 4.737603 41 H 4.531221 3.894719 2.722396 3.780375 3.654314 42 H 5.438259 6.153159 5.413612 6.115856 6.037390 43 H 4.437411 5.042183 4.676268 5.095384 5.453642 44 H 2.639253 1.086293 2.183255 2.663873 4.134555 45 H 3.272451 1.087350 2.157230 2.846458 4.213104 46 H 6.183642 4.175021 2.772077 2.157865 1.088362 47 H 6.752554 4.686170 3.498514 2.163464 1.088353 48 H 5.818373 4.236235 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598186 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015038 2.496365 3.708430 1.398897 22 C 5.964675 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195470 4.257325 1.427011 2.791363 24 C 5.521179 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835226 6.192015 5.722791 10.258272 6.734840 27 C 4.828129 7.187938 6.530318 10.534423 7.363131 28 C 6.071583 8.466927 7.874924 11.877305 8.739330 29 C 6.522918 8.911645 8.507868 12.898905 9.517928 30 C 5.829158 8.135076 7.910538 12.682323 9.047119 31 C 4.500094 6.782022 6.560215 11.426447 7.714710 32 H 7.059198 8.501345 7.732670 10.104572 8.038606 33 H 5.474147 7.182681 7.017636 11.440388 8.010770 34 H 2.470422 4.214256 3.203606 7.088306 3.802837 35 H 2.117631 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718487 2.721968 4.570563 2.155807 38 H 6.851480 5.050256 4.634624 2.667530 3.396653 39 H 6.157532 5.876051 4.619404 2.667717 3.397224 40 H 3.756311 4.032639 2.677028 4.580286 2.144395 41 H 4.847978 7.102678 6.268750 9.801517 6.920589 42 H 7.580112 9.971406 9.579877 13.921226 10.586383 43 H 6.474588 8.684633 8.601609 13.555093 9.809001 44 H 3.044619 4.662567 4.599597 9.535394 5.744007 45 H 2.631757 3.929862 3.455194 7.854311 4.314513 46 H 2.745164 4.782406 4.140506 8.473174 5.014439 47 H 2.699093 4.526491 4.395808 9.382245 5.560884 48 H 3.427876 5.713610 5.374986 10.150592 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015555 9.053900 8.999617 7.885092 6.674487 27 C 8.706697 9.619040 9.369463 8.139126 7.046833 28 C 10.083683 11.000525 10.733013 9.484335 8.412927 29 C 10.820423 11.834018 11.694291 10.505170 9.356468 30 C 10.279634 11.387084 11.407701 10.316551 9.085713 31 C 8.923643 10.050479 10.126512 9.085001 7.826019 32 H 8.965888 9.529560 9.243825 8.345734 7.704922 33 H 8.978214 10.028544 10.214717 9.380357 8.252607 34 H 5.149316 6.027685 5.844193 4.703423 3.517932 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909841 4.235140 5.267313 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136467 1.079650 41 H 8.286488 9.087172 8.705462 7.418706 6.423837 42 H 11.894984 12.899920 12.734428 11.525899 10.396912 43 H 10.990497 12.148158 12.253543 11.212355 9.951682 44 H 6.707958 7.877692 8.206629 7.445490 6.197661 45 H 5.310479 6.355989 6.568106 5.796640 4.630870 46 H 6.362764 7.338502 7.212676 6.061777 4.842068 47 H 6.749226 7.894683 8.044760 7.085162 5.784582 48 H 7.780717 8.868353 8.852787 7.736773 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138716 5.137726 5.712990 6.259761 6.255328 33 H 3.393813 4.307369 4.737003 4.448384 3.557913 34 H 3.181748 3.591564 4.973218 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038893 36 H 7.235001 8.256618 9.528874 9.938513 9.113513 37 H 8.326262 9.154286 10.513639 11.135766 10.472780 38 H 10.034526 10.646496 12.028889 12.830320 12.335246 39 H 8.101089 8.172867 9.469764 10.584737 10.536161 40 H 5.845669 6.097730 7.445939 8.444762 8.270217 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898868 4.197632 5.176198 5.236978 4.263421 45 H 3.443758 4.433334 5.668851 6.124755 5.451766 46 H 3.360041 3.611740 4.716632 5.485262 5.324351 47 H 3.995959 4.611080 5.522627 5.913003 5.448149 48 H 2.664147 3.038889 3.795302 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717709 0.000000 33 H 2.931972 4.152748 0.000000 34 H 4.416208 5.388163 5.246176 0.000000 35 H 2.804243 7.004613 4.399273 3.488799 0.000000 36 H 7.763655 9.348770 8.016765 5.250629 5.199768 37 H 9.098703 9.414738 9.050800 5.696874 6.828818 38 H 10.984095 10.350901 10.832935 7.057698 8.936626 39 H 9.377366 8.349969 9.752821 4.963940 8.038071 40 H 7.067279 7.169629 7.724654 2.691048 5.585016 41 H 3.358320 5.064667 5.006643 3.154343 4.414025 42 H 3.376735 6.943351 5.222151 6.904327 5.947148 43 H 2.129379 6.934055 3.785016 6.532446 4.530452 44 H 2.971941 5.153367 2.541327 3.533702 2.451204 45 H 4.131000 4.682243 3.705223 2.395404 3.255562 46 H 4.353277 7.438477 6.391922 2.552967 3.054029 47 H 4.500956 8.579699 6.691643 3.837358 2.508587 48 H 3.199576 7.595309 5.774894 3.652647 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263626 0.000000 38 H 4.686204 2.449349 0.000000 39 H 6.304017 4.943496 4.291477 0.000000 40 H 4.768740 4.285787 4.942306 2.466017 0.000000 41 H 8.175933 8.844851 10.138325 7.348474 5.422735 42 H 10.993716 12.213770 13.900994 11.566755 9.466284 43 H 9.610310 11.099078 13.062641 11.485719 9.182433 44 H 5.522589 6.719458 8.685132 7.983081 5.777149 45 H 4.826493 5.503130 7.206585 6.318428 4.272178 46 H 5.800022 6.802178 8.358559 6.287377 3.970882 47 H 5.429658 6.936627 8.818347 7.499792 5.133124 48 H 6.718195 8.072415 9.857042 7.990565 5.625161 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657600 6.246443 4.715542 0.000000 45 H 4.478310 7.181638 6.118505 1.767090 0.000000 46 H 3.371523 6.436929 6.187931 4.651627 4.331892 47 H 4.720230 6.816447 6.074750 4.766731 4.906396 48 H 3.315816 5.104016 4.705301 4.427656 4.776960 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469172256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070652024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000013 -0.000018 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 487. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 60. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000136 0.000005702 0.000002262 2 9 0.000002935 0.000004286 0.000002016 3 9 -0.000002737 -0.000002419 -0.000001283 4 8 -0.000000960 -0.000001473 -0.000000527 5 7 0.000004350 -0.000001343 0.000000298 6 7 0.000004617 -0.000003864 -0.000001179 7 7 0.000007559 -0.000003396 -0.000000721 8 7 -0.000001469 0.000001242 0.000000209 9 7 -0.000003635 -0.000007470 -0.000003359 10 6 0.000006187 -0.000004242 -0.000000586 11 6 0.000006496 -0.000001036 0.000000496 12 6 0.000003257 0.000000696 0.000000565 13 6 0.000000070 0.000001028 0.000000298 14 6 -0.000000983 0.000003294 0.000001047 15 6 -0.000004108 0.000003350 0.000000831 16 6 -0.000000999 0.000003104 0.000001103 17 6 -0.000000257 0.000004086 0.000001544 18 6 -0.000001169 0.000001690 0.000000607 19 6 -0.000003252 -0.000005880 -0.000002637 20 6 -0.000001657 -0.000000198 -0.000000310 21 6 -0.000000827 -0.000000077 -0.000000041 22 6 -0.000001412 -0.000001823 -0.000000924 23 6 -0.000002663 -0.000003996 -0.000001818 24 6 -0.000003533 -0.000004201 -0.000002118 25 6 -0.000002815 -0.000002410 -0.000001271 26 6 0.000000123 0.000000875 0.000000262 27 6 -0.000001345 -0.000000873 -0.000000316 28 6 -0.000001364 -0.000000691 -0.000000621 29 6 -0.000000049 0.000001031 0.000000399 30 6 0.000001293 0.000002715 0.000001409 31 6 0.000001523 0.000002521 0.000001057 32 1 0.000006597 -0.000006710 -0.000001762 33 1 0.000006879 0.000000957 0.000001203 34 1 -0.000001278 -0.000001151 -0.000000690 35 1 -0.000000116 0.000004726 0.000001852 36 1 0.000000153 0.000004828 0.000001893 37 1 0.000000164 0.000001601 0.000000636 38 1 -0.000000781 -0.000001689 -0.000000765 39 1 -0.000004424 -0.000005872 -0.000002810 40 1 -0.000003522 -0.000002548 -0.000001415 41 1 -0.000002282 -0.000002253 -0.000001116 42 1 -0.000000161 0.000001046 0.000000375 43 1 0.000002410 0.000004167 0.000001892 44 1 0.000004129 0.000002325 0.000001442 45 1 0.000003164 0.000000033 0.000000355 46 1 -0.000005054 0.000001769 0.000000059 47 1 -0.000004987 0.000005070 0.000001339 48 1 -0.000004203 0.000003472 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007559 RMS 0.000002799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000067 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 26 DE= 4.37D-11 DEPred=-2.16D-11 R=-2.02D+00 Trust test=-2.02D+00 RLast= 1.49D-04 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00244 0.00306 0.00350 0.00689 Eigenvalues --- 0.00847 0.01114 0.01315 0.01680 0.01765 Eigenvalues --- 0.01830 0.01878 0.01936 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02242 Eigenvalues --- 0.02249 0.02256 0.02261 0.02273 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02555 Eigenvalues --- 0.02622 0.02663 0.03602 0.03816 0.04658 Eigenvalues --- 0.04816 0.04968 0.05391 0.05476 0.05620 Eigenvalues --- 0.05696 0.05970 0.06010 0.06569 0.06855 Eigenvalues --- 0.07485 0.08280 0.08550 0.09617 0.12738 Eigenvalues --- 0.15430 0.15679 0.15882 0.15940 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16057 0.16131 0.16209 0.16382 0.16982 Eigenvalues --- 0.19085 0.19424 0.20568 0.22042 0.22254 Eigenvalues --- 0.22729 0.23017 0.23054 0.23587 0.23981 Eigenvalues --- 0.24136 0.24576 0.24938 0.24991 0.25087 Eigenvalues --- 0.25189 0.25454 0.25801 0.26153 0.26269 Eigenvalues --- 0.29356 0.30005 0.30610 0.31053 0.32678 Eigenvalues --- 0.33549 0.34322 0.34687 0.34947 0.35025 Eigenvalues --- 0.35088 0.35146 0.35339 0.35836 0.35949 Eigenvalues --- 0.35970 0.35994 0.36026 0.36053 0.36200 Eigenvalues --- 0.36396 0.36471 0.36600 0.36973 0.38459 Eigenvalues --- 0.39022 0.40273 0.41236 0.42227 0.42927 Eigenvalues --- 0.43332 0.44005 0.46109 0.46271 0.46821 Eigenvalues --- 0.47229 0.47557 0.47710 0.47906 0.48371 Eigenvalues --- 0.48864 0.49421 0.50145 0.52594 0.52952 Eigenvalues --- 0.53423 0.53993 0.54509 0.55983 0.60153 Eigenvalues --- 0.64282 0.67278 1.28519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-1.08634860D-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: 0.34407 0.65593 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 -0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 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D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000029 0.000004 NO Predicted change in Energy=-3.890259D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103180 6.706959 2 9 0 -1.697964 11.030863 3.033324 3 9 0 2.321134 9.169675 -0.074246 4 8 0 1.177307 8.315297 4.492336 5 7 0 1.079654 11.286661 4.980767 6 7 0 2.365459 11.070307 5.325490 7 7 0 2.158586 13.025053 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577044 4.015027 12.028606 10 6 0 2.968315 12.140077 4.844098 11 6 0 0.977263 12.448358 4.315576 12 6 0 0.046923 10.313797 5.240857 13 6 0 0.063484 9.133606 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262511 7.089587 3.487091 16 6 0 -1.427898 7.895379 5.824324 17 6 0 -2.170529 7.374855 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820725 4.525167 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209377 6.270724 10.078592 22 6 0 0.686358 5.659823 10.934074 23 6 0 1.889805 5.153211 10.432565 24 6 0 2.181369 5.264860 9.070392 25 6 0 1.275708 5.875503 8.223222 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995007 28 6 0 1.317698 9.627939 0.693627 29 6 0 0.424061 10.533393 0.153382 30 6 0 -0.604299 11.000365 0.960187 31 6 0 -0.697940 10.542415 2.259046 32 1 0 4.029012 12.289425 4.960258 33 1 0 0.037495 12.824268 3.946820 34 1 0 0.991856 7.854060 5.328286 35 1 0 -2.085134 8.975086 4.125313 36 1 0 -2.727360 7.232222 8.982017 37 1 0 -1.127587 6.672498 10.482510 38 1 0 0.464476 5.577915 11.988011 39 1 0 3.110681 4.872337 8.683992 40 1 0 1.494908 5.956714 7.169182 41 1 0 1.937667 8.464714 2.381694 42 1 0 0.534549 10.864835 -0.868150 43 1 0 -1.328841 11.713587 0.596344 44 1 0 -0.907546 10.831518 5.209452 45 1 0 0.199152 9.921030 6.243299 46 1 0 -0.412091 6.452174 3.721657 47 1 0 -2.178041 6.518123 3.627609 48 1 0 -1.197682 7.387416 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382615 3.401930 5.619257 3.012823 0.000000 6 N 6.201985 4.665510 5.724641 3.113829 1.348680 7 N 7.487706 4.498750 5.767253 4.819063 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523554 9 N 9.328374 12.568323 13.214641 9.002579 10.430036 10 C 7.364393 5.126736 5.782062 4.237970 2.077026 11 C 6.297025 3.287902 5.641479 4.141673 1.342573 12 C 3.966850 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752968 3.991137 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474306 4.990843 5.951759 18 C 2.538386 6.275024 8.760670 4.097475 5.467123 19 C 8.171588 11.458490 12.308219 7.974238 9.425886 20 C 3.975442 7.546958 9.488470 4.771024 6.242612 21 C 4.688197 8.631953 10.857602 6.108145 7.266983 22 C 6.059623 9.846568 11.669390 6.984881 8.201089 23 C 6.749036 10.107801 11.256602 6.767035 8.246069 24 C 6.283988 9.205553 9.944421 5.592129 7.362126 25 C 4.971897 7.896549 8.988462 4.458900 6.311306 26 C 5.204112 2.363733 3.615437 2.349629 2.869890 27 C 6.352220 3.613479 2.343369 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929590 30 C 6.833827 2.344127 3.602726 4.781191 4.368378 31 C 5.531208 1.355778 4.055056 3.669359 3.334893 32 H 8.283880 6.172139 6.164082 4.913742 3.115231 33 H 6.208955 2.657554 5.894067 4.682690 2.125883 34 H 4.138779 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359780 6.090104 3.348664 4.011367 36 H 2.442369 7.132761 10.547839 6.047869 6.851411 37 H 4.410472 8.649338 11.383087 6.625218 7.512097 38 H 6.753044 10.705008 12.721869 8.011650 9.059232 39 H 7.106786 9.642642 9.787606 5.758636 7.680007 40 H 4.915174 7.283319 7.966995 3.581800 5.776671 41 H 6.501284 4.497506 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970602 5.889389 43 H 7.269891 2.557584 4.499277 5.745250 5.020585 44 H 3.696829 2.323797 6.411205 3.345480 2.051442 45 H 3.624961 3.890336 6.706617 2.569249 2.057722 46 H 4.223793 4.805379 5.409640 2.567364 5.213725 47 H 3.538329 4.576949 6.401330 3.903326 5.931490 48 H 4.648428 3.724850 4.678739 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688058 0.000000 9 N 9.806971 12.012238 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862971 0.000000 11 C 2.201372 1.318656 5.760543 11.720528 2.082946 12 C 2.440303 3.587315 3.289157 9.910086 3.468032 13 C 3.198323 4.419681 2.953894 9.960676 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889047 3.133094 10.287453 6.726723 16 C 4.971777 6.463467 1.301534 8.865647 6.189103 17 C 6.463472 8.097455 2.300813 7.744383 7.715976 18 C 5.740840 7.617399 1.376349 6.843739 7.045113 19 C 8.882420 11.095657 6.465062 1.159412 9.992816 20 C 6.220468 8.289007 2.455742 5.377784 7.515799 21 C 7.228953 9.254543 3.729603 4.819513 8.482155 22 C 7.971759 10.079782 4.867797 3.501345 9.180894 23 C 7.830740 10.036688 5.070827 2.586423 9.011683 24 C 6.910962 9.155670 4.228669 3.501574 8.108603 25 C 6.047347 8.245388 2.849238 4.820629 7.316302 26 C 3.621366 4.165715 4.409969 11.310403 4.258616 27 C 4.000779 4.543352 5.167453 11.524442 4.470026 28 C 4.963102 4.962414 6.510140 12.848781 5.124626 29 C 5.550495 5.068364 7.178638 13.908679 5.572924 30 C 5.280173 4.722963 6.658393 13.740032 5.398823 31 C 4.366482 4.258730 5.336326 12.503063 4.761980 32 H 2.094528 2.144695 6.882991 10.891808 1.077439 33 H 3.224364 2.146997 6.088922 12.467814 3.140531 34 H 3.497290 5.417268 1.961385 8.143443 4.744551 35 H 5.063414 5.866761 3.314893 10.914416 6.005928 36 H 7.351048 8.954530 3.340553 7.705683 8.581965 37 H 7.624760 9.511821 4.075893 5.620153 8.857907 38 H 8.841340 10.899456 5.825719 3.483151 10.018316 39 H 7.088705 9.347357 4.861800 3.484095 8.221016 40 H 5.505079 7.690744 2.492030 5.632001 6.768376 41 H 3.954499 4.918848 4.919463 10.749427 4.542463 42 H 6.461859 5.754190 8.247112 14.916534 6.338710 43 H 6.035435 5.191740 7.413519 14.629837 6.057298 44 H 3.283755 3.899733 3.763636 10.633765 4.107080 45 H 2.618416 4.195357 2.695669 8.930890 3.814472 46 H 5.622653 7.074704 2.924643 9.531961 6.711130 47 H 6.651961 7.841418 3.442846 10.486337 7.718238 48 H 5.879922 6.795551 4.132817 11.228168 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054214 4.644512 4.772239 3.903889 4.682940 18 C 6.703042 4.263520 4.238405 3.656516 4.326020 19 C 10.730349 8.835956 8.881193 8.881434 9.192127 20 C 7.544411 5.242683 5.249833 4.912718 5.438196 21 C 8.531332 6.309977 6.508878 6.131034 6.725140 22 C 9.485428 7.381130 7.567853 7.321312 7.829424 23 C 9.563967 7.548622 7.585051 7.508323 7.869324 24 C 8.698321 6.686776 6.541415 6.558245 6.809052 25 C 7.652528 5.486608 5.287223 5.200079 5.508856 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022654 3.635847 2.525830 3.555054 3.567991 28 C 4.603170 4.771013 3.793503 4.696192 4.572106 29 C 4.614865 5.106158 4.334260 5.072569 5.081135 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454085 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704611 2.636446 1.919520 2.479563 3.009417 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918837 5.584714 5.821984 4.936894 5.688615 37 H 8.707585 6.489489 6.815484 6.306815 7.009141 38 H 10.311750 8.253909 8.534816 8.253652 8.805298 39 H 9.001702 7.131009 6.870029 7.025361 7.144844 40 H 7.110026 4.979887 4.552431 4.566404 4.737569 41 H 4.531192 3.894719 2.722396 3.780375 3.654315 42 H 5.438250 6.153161 5.413612 6.115855 6.037388 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258274 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071582 8.466923 7.874920 11.877297 8.739325 29 C 6.522917 8.911642 8.507866 12.898902 9.517925 30 C 5.829158 8.135073 7.910538 12.682327 9.047120 31 C 4.500094 6.782018 6.560215 11.426454 7.714713 32 H 7.059186 8.501297 7.732638 10.104554 8.038576 33 H 5.474152 7.182686 7.017649 11.440422 8.010790 34 H 2.470420 4.214247 3.203600 7.088305 3.802833 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934293 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268743 9.801505 6.920581 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474588 8.684630 8.601609 13.555100 9.809004 44 H 3.044625 4.662563 4.599609 9.535426 5.744028 45 H 2.631747 3.929835 3.455190 7.854341 4.314524 46 H 2.745162 4.782411 4.140498 8.473145 5.014422 47 H 2.699094 4.526504 4.395805 9.382219 5.560871 48 H 3.427876 5.713617 5.374982 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015547 9.053894 8.999618 7.885100 6.674496 27 C 8.706685 9.619028 9.369456 8.139127 7.046835 28 C 10.083671 11.000513 10.733006 9.484334 8.412927 29 C 10.820415 11.834010 11.694287 10.505172 9.356471 30 C 10.279629 11.387081 11.407704 10.316559 9.085721 31 C 8.923639 10.050478 10.126518 9.085012 7.826030 32 H 8.965826 9.529503 9.243803 8.345747 7.704934 33 H 8.978224 10.028560 10.214747 9.380396 8.252643 34 H 5.149303 6.027675 5.844191 4.703431 3.517942 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087155 8.705450 7.418702 6.423835 42 H 11.894976 12.899911 12.734423 11.525900 10.396913 43 H 10.990495 12.148158 12.253548 11.212365 9.951691 44 H 6.707966 7.877706 8.206659 7.445531 6.197700 45 H 5.310471 6.355991 6.568132 5.796685 4.630913 46 H 6.362754 7.338485 7.212649 6.061742 4.842035 47 H 6.749225 7.894675 8.044737 7.085127 5.784549 48 H 7.780711 8.868342 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138746 5.137764 5.713044 6.259822 6.255383 33 H 3.393777 4.307321 4.736951 4.448338 3.557879 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.234995 8.256613 9.528870 9.938510 9.113509 37 H 8.326248 9.154269 10.513623 11.135753 10.472770 38 H 10.034516 10.646480 12.028873 12.830309 12.335240 39 H 8.101104 8.172873 9.469767 10.584743 10.536175 40 H 5.845685 6.097740 7.445946 8.444771 8.270230 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611740 4.716632 5.485261 5.324350 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038888 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717750 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388155 5.246162 0.000000 35 H 2.804244 7.004624 4.399275 3.488798 0.000000 36 H 7.763650 9.348711 8.016771 5.250620 5.199769 37 H 9.098693 9.414651 9.050797 5.696855 6.828818 38 H 10.984090 10.350825 10.832945 7.057684 8.936626 39 H 9.377383 8.350013 9.752870 4.963956 8.038071 40 H 7.067296 7.169676 7.724698 2.691075 5.585016 41 H 3.358320 5.064694 5.006595 3.154340 4.414025 42 H 3.376735 6.943419 5.222105 6.904326 5.947149 43 H 2.129379 6.934112 3.784994 6.532446 4.530451 44 H 2.971937 5.153367 2.541337 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395411 3.255554 46 H 4.353276 7.438482 6.391902 2.552961 3.054030 47 H 4.500954 8.579708 6.691634 3.837353 2.508587 48 H 3.199574 7.595330 5.774872 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844831 10.138305 7.348476 5.422743 42 H 10.993713 12.213758 13.900983 11.566759 9.466290 43 H 9.610307 11.099070 13.062638 11.485735 9.182447 44 H 5.522581 6.719450 8.685139 7.983133 5.777200 45 H 4.826462 5.503099 7.206577 6.318488 4.272241 46 H 5.800029 6.802177 8.358547 6.287334 3.970838 47 H 5.429676 6.936639 8.818345 7.499747 5.133077 48 H 6.718205 8.072416 9.857034 7.990532 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371525 6.436928 6.187930 4.651630 4.331888 47 H 4.720230 6.816444 6.074746 4.766735 4.906389 48 H 3.315816 5.104013 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468197742 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069677543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000012 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000156 0.000005663 0.000002225 2 9 0.000002917 0.000004279 0.000002005 3 9 -0.000002739 -0.000002420 -0.000001278 4 8 -0.000001046 -0.000001371 -0.000000621 5 7 0.000004784 -0.000001147 0.000000103 6 7 0.000004559 -0.000003766 -0.000000945 7 7 0.000007312 -0.000003036 -0.000000372 8 7 -0.000001428 0.000001291 0.000000210 9 7 -0.000003632 -0.000007450 -0.000003314 10 6 0.000006254 -0.000004772 -0.000000948 11 6 0.000006381 -0.000001045 0.000000466 12 6 0.000003241 0.000000640 0.000000602 13 6 0.000000143 0.000000760 0.000000278 14 6 -0.000001070 0.000003252 0.000001085 15 6 -0.000004074 0.000003382 0.000000823 16 6 -0.000000953 0.000003172 0.000001101 17 6 -0.000000336 0.000004060 0.000001512 18 6 -0.000001122 0.000001707 0.000000585 19 6 -0.000003269 -0.000005872 -0.000002718 20 6 -0.000001624 -0.000000252 -0.000000267 21 6 -0.000000885 -0.000000038 -0.000000076 22 6 -0.000001365 -0.000001891 -0.000000911 23 6 -0.000002633 -0.000004008 -0.000001846 24 6 -0.000003445 -0.000004217 -0.000002004 25 6 -0.000002861 -0.000002376 -0.000001284 26 6 0.000000203 0.000000841 0.000000307 27 6 -0.000001327 -0.000000849 -0.000000408 28 6 -0.000001314 -0.000000770 -0.000000458 29 6 -0.000000067 0.000001041 0.000000366 30 6 0.000001303 0.000002768 0.000001290 31 6 0.000001450 0.000002605 0.000001181 32 1 0.000006626 -0.000006694 -0.000001780 33 1 0.000006889 0.000000918 0.000001198 34 1 -0.000001312 -0.000001181 -0.000000620 35 1 -0.000000109 0.000004739 0.000001831 36 1 0.000000134 0.000004842 0.000001892 37 1 0.000000160 0.000001566 0.000000617 38 1 -0.000000795 -0.000001706 -0.000000754 39 1 -0.000004446 -0.000005836 -0.000002798 40 1 -0.000003520 -0.000002519 -0.000001416 41 1 -0.000002309 -0.000002253 -0.000001158 42 1 -0.000000175 0.000001059 0.000000361 43 1 0.000002428 0.000004161 0.000001896 44 1 0.000004065 0.000002341 0.000001403 45 1 0.000003123 0.000000073 0.000000408 46 1 -0.000005049 0.000001760 0.000000063 47 1 -0.000004996 0.000005054 0.000001334 48 1 -0.000004228 0.000003495 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007450 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 27 DE= -3.64D-11 DEPred=-3.89D-11 R= 9.35D-01 Trust test= 9.35D-01 RLast= 9.86D-05 DXMaxT set to 5.30D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00245 0.00330 0.00353 0.00691 Eigenvalues --- 0.00850 0.01118 0.01319 0.01681 0.01770 Eigenvalues --- 0.01833 0.01883 0.01936 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02242 Eigenvalues --- 0.02248 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02297 0.02307 0.02315 0.02321 0.02556 Eigenvalues --- 0.02627 0.02662 0.03580 0.03851 0.04664 Eigenvalues --- 0.04820 0.04969 0.05396 0.05473 0.05619 Eigenvalues --- 0.05696 0.05968 0.06033 0.06580 0.06911 Eigenvalues --- 0.07501 0.08320 0.08572 0.09618 0.12746 Eigenvalues --- 0.15537 0.15682 0.15877 0.15928 0.15981 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16013 Eigenvalues --- 0.16060 0.16131 0.16194 0.16396 0.16982 Eigenvalues --- 0.19106 0.19409 0.20586 0.22043 0.22255 Eigenvalues --- 0.22773 0.23013 0.23061 0.23592 0.23981 Eigenvalues --- 0.24127 0.24579 0.24940 0.24995 0.25093 Eigenvalues --- 0.25183 0.25480 0.25812 0.26163 0.26321 Eigenvalues --- 0.29417 0.30001 0.30579 0.31081 0.32704 Eigenvalues --- 0.33573 0.34306 0.34703 0.34951 0.35023 Eigenvalues --- 0.35090 0.35165 0.35347 0.35838 0.35949 Eigenvalues --- 0.35970 0.35994 0.36027 0.36058 0.36207 Eigenvalues --- 0.36398 0.36472 0.36601 0.36977 0.38474 Eigenvalues --- 0.39045 0.40231 0.41262 0.42231 0.42926 Eigenvalues --- 0.43343 0.44010 0.46113 0.46275 0.46830 Eigenvalues --- 0.47233 0.47562 0.47703 0.47920 0.48404 Eigenvalues --- 0.48862 0.49460 0.50154 0.52600 0.52911 Eigenvalues --- 0.53460 0.54026 0.54514 0.55972 0.60167 Eigenvalues --- 0.64239 0.67230 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-4.58388887D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.86614 0.13386 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.054642D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103176 6.706956 2 9 0 -1.697961 11.030864 3.033328 3 9 0 2.321132 9.169676 -0.074247 4 8 0 1.177307 8.315293 4.492333 5 7 0 1.079657 11.286658 4.980766 6 7 0 2.365463 11.070302 5.325482 7 7 0 2.158586 13.025052 4.211877 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577045 4.015035 12.028610 10 6 0 2.968318 12.140073 4.844093 11 6 0 0.977263 12.448358 4.315580 12 6 0 0.046926 10.313794 5.240858 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258131 8.319261 4.395881 15 6 0 -1.262513 7.089588 3.487090 16 6 0 -1.427899 7.895378 5.824323 17 6 0 -2.170531 7.374851 8.072288 18 6 0 -0.877206 7.027838 7.795475 19 6 0 2.820726 4.525173 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209379 6.270722 10.078591 22 6 0 0.686356 5.659823 10.934074 23 6 0 1.889805 5.153214 10.432566 24 6 0 2.181371 5.264866 9.070395 25 6 0 1.275709 5.875507 8.223223 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995006 28 6 0 1.317697 9.627940 0.693626 29 6 0 0.424061 10.533397 0.153384 30 6 0 -0.604299 11.000368 0.960189 31 6 0 -0.697940 10.542416 2.259048 32 1 0 4.029015 12.289420 4.960248 33 1 0 0.037494 12.824270 3.946830 34 1 0 0.991857 7.854057 5.328284 35 1 0 -2.085134 8.975086 4.125314 36 1 0 -2.727363 7.232217 8.982015 37 1 0 -1.127592 6.672492 10.482508 38 1 0 0.464473 5.577913 11.988011 39 1 0 3.110684 4.872346 8.683995 40 1 0 1.494911 5.956720 7.169184 41 1 0 1.937666 8.464712 2.381691 42 1 0 0.534549 10.864840 -0.868149 43 1 0 -1.328840 11.713591 0.596349 44 1 0 -0.907543 10.831515 5.209455 45 1 0 0.199156 9.921026 6.243299 46 1 0 -0.412094 6.452172 3.721656 47 1 0 -2.178045 6.518125 3.627606 48 1 0 -1.197683 7.387417 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382618 3.401928 5.619256 3.012825 0.000000 6 N 6.201991 4.665506 5.724633 3.113829 1.348680 7 N 7.487709 4.498747 5.767252 4.819066 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523553 9 N 9.328374 12.568319 13.214643 9.002579 10.430031 10 C 7.364398 5.126732 5.782056 4.237971 2.077026 11 C 6.297026 3.287900 5.641483 4.141677 1.342573 12 C 3.966853 2.903792 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752966 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301187 17 C 1.711870 6.243467 9.474307 4.990845 5.951762 18 C 2.538386 6.275022 8.760671 4.097475 5.467124 19 C 8.171588 11.458487 12.308222 7.974238 9.425882 20 C 3.975442 7.546955 9.488472 4.771025 6.242611 21 C 4.688197 8.631951 10.857604 6.108146 7.266984 22 C 6.059623 9.846566 11.669392 6.984882 8.201088 23 C 6.749036 10.107797 11.256605 6.767035 8.246066 24 C 6.283988 9.205549 9.944423 5.592128 7.362120 25 C 4.971897 7.896546 8.988464 4.458899 6.311301 26 C 5.204113 2.363733 3.615437 2.349629 2.869889 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740923 3.611721 2.347430 4.930907 4.929587 30 C 6.833827 2.344127 3.602726 4.781191 4.368376 31 C 5.531208 1.355778 4.055056 3.669359 3.334891 32 H 8.283886 6.172134 6.164074 4.913743 3.115231 33 H 6.208955 2.657555 5.894075 4.682694 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132760 10.547840 6.047871 6.851415 37 H 4.410472 8.649336 11.383089 6.625220 7.512099 38 H 6.753044 10.705006 12.721872 8.011651 9.059233 39 H 7.106786 9.642638 9.787608 5.758634 7.679999 40 H 4.915175 7.283315 7.966996 3.581797 5.776664 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889387 43 H 7.269891 2.557584 4.499277 5.745250 5.020582 44 H 3.696831 2.323797 6.411206 3.345480 2.051442 45 H 3.624967 3.890336 6.706616 2.569248 2.057723 46 H 4.223790 4.805379 5.409643 2.567364 5.213726 47 H 3.538326 4.576949 6.401331 3.903325 5.931490 48 H 4.648427 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688057 0.000000 9 N 9.806969 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862968 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289154 9.910080 3.468032 13 C 3.198321 4.419681 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715100 15 C 5.691045 6.889047 3.133095 10.287457 6.726722 16 C 4.971779 6.463467 1.301534 8.865647 6.189104 17 C 6.463478 8.097457 2.300813 7.744383 7.715981 18 C 5.740843 7.617400 1.376349 6.843739 7.045115 19 C 8.882418 11.095653 6.465062 1.159412 9.992814 20 C 6.220470 8.289006 2.455743 5.377784 7.515800 21 C 7.228958 9.254544 3.729603 4.819513 8.482159 22 C 7.971762 10.079782 4.867798 3.501345 9.180897 23 C 7.830740 10.036685 5.070828 2.586423 9.011683 24 C 6.910958 9.155665 4.228669 3.501574 8.108600 25 C 6.047343 8.245384 2.849238 4.820629 7.316299 26 C 3.621361 4.165714 4.409969 11.310401 4.258613 27 C 4.000773 4.543353 5.167454 11.524443 4.470022 28 C 4.963095 4.962413 6.510141 12.848782 5.124620 29 C 5.550488 5.068361 7.178638 13.908678 5.572917 30 C 5.280167 4.722960 6.658393 13.740031 5.398817 31 C 4.366477 4.258727 5.336325 12.503061 4.761975 32 H 2.094528 2.144695 6.882992 10.891807 1.077439 33 H 3.224364 2.146997 6.088919 12.467807 3.140531 34 H 3.497290 5.417270 1.961385 8.143442 4.744552 35 H 5.063413 5.866760 3.314893 10.914415 6.005927 36 H 7.351055 8.954532 3.340553 7.705683 8.581971 37 H 7.624767 9.511824 4.075894 5.620153 8.857914 38 H 8.841345 10.899456 5.825720 3.483151 10.018321 39 H 7.088697 9.347350 4.861800 3.484095 8.221009 40 H 5.505072 7.690738 2.492030 5.632001 6.768370 41 H 3.954493 4.918850 4.919464 10.749429 4.542460 42 H 6.461851 5.754187 8.247113 14.916534 6.338702 43 H 6.035429 5.191735 7.413518 14.629835 6.057291 44 H 3.283755 3.899732 3.763632 10.633757 4.107080 45 H 2.618417 4.195357 2.695667 8.930883 3.814473 46 H 5.622651 7.074706 2.924644 9.531965 6.711130 47 H 6.651959 7.841418 3.442849 10.486342 7.718237 48 H 5.879919 6.795551 4.132818 11.228170 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054214 4.644514 4.772240 3.903889 4.682939 18 C 6.703040 4.263519 4.238405 3.656516 4.326021 19 C 10.730343 8.835951 8.881191 8.881434 9.192130 20 C 7.544409 5.242680 5.249833 4.912718 5.438198 21 C 8.531331 6.309976 6.508878 6.131035 6.725141 22 C 9.485426 7.381127 7.567853 7.321312 7.829425 23 C 9.563962 7.548618 7.585049 7.508323 7.869327 24 C 8.698315 6.686770 6.541413 6.558245 6.809056 25 C 7.652523 5.486603 5.287221 5.200080 5.508859 26 C 3.289623 2.527682 1.516853 2.516190 3.004268 27 C 4.022657 3.635847 2.525830 3.555054 3.567992 28 C 4.603173 4.771013 3.793503 4.696192 4.572106 29 C 4.614866 5.106158 4.334260 5.072569 5.081136 30 C 3.982043 4.384016 3.832055 4.406792 4.702412 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118992 6.635856 7.563645 33 H 1.077243 2.824373 3.702344 4.709076 5.898132 34 H 4.704613 2.636445 1.919520 2.479564 3.009418 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918838 5.584716 5.821985 4.936894 5.688614 37 H 8.707585 6.489489 6.815485 6.306815 7.009141 38 H 10.311748 8.253908 8.534816 8.253653 8.805300 39 H 9.001694 7.131001 6.870026 7.025361 7.144848 40 H 7.110020 4.979880 4.552428 4.566404 4.737573 41 H 4.531196 3.894719 2.722396 3.780375 3.654315 42 H 5.438251 6.153160 5.413612 6.115855 6.037389 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183632 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534417 7.363127 28 C 6.071583 8.466924 7.874921 11.877298 8.739325 29 C 6.522917 8.911642 8.507866 12.898902 9.517925 30 C 5.829157 8.135073 7.910537 12.682325 9.047119 31 C 4.500093 6.782018 6.560215 11.426451 7.714712 32 H 7.059188 8.501303 7.732642 10.104554 8.038579 33 H 5.474151 7.182684 7.017646 11.440415 8.010786 34 H 2.470421 4.214249 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934293 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801507 6.920582 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474587 8.684630 8.601609 13.555098 9.809003 44 H 3.044624 4.662562 4.599606 9.535419 5.744023 45 H 2.631748 3.929838 3.455190 7.854334 4.314521 46 H 2.745162 4.782410 4.140498 8.473148 5.014423 47 H 2.699094 4.526503 4.395807 9.382224 5.560874 48 H 3.427876 5.713617 5.374982 10.150571 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885098 6.674494 27 C 8.706686 9.619029 9.369457 8.139127 7.046835 28 C 10.083672 11.000515 10.733007 9.484334 8.412928 29 C 10.820415 11.834011 11.694288 10.505172 9.356471 30 C 10.279629 11.387080 11.407703 10.316558 9.085719 31 C 8.923639 10.050477 10.126516 9.085010 7.826029 32 H 8.965833 9.529509 9.243805 8.345745 7.704932 33 H 8.978220 10.028555 10.214741 9.380390 8.252637 34 H 5.149305 6.027676 5.844190 4.703429 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705452 7.418703 6.423836 42 H 11.894977 12.899911 12.734424 11.525900 10.396913 43 H 10.990494 12.148156 12.253546 11.212363 9.951690 44 H 6.707962 7.877701 8.206652 7.445524 6.197693 45 H 5.310470 6.355988 6.568126 5.796677 4.630906 46 H 6.362755 7.338487 7.212652 6.061746 4.842038 47 H 6.749227 7.894678 8.044741 7.085133 5.784554 48 H 7.780712 8.868343 8.852769 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138742 5.137758 5.713035 6.259812 6.255375 33 H 3.393783 4.307328 4.736959 4.448345 3.557884 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234996 8.256614 9.528871 9.938510 9.113509 37 H 8.326249 9.154270 10.513625 11.135754 10.472769 38 H 10.034517 10.646481 12.028875 12.830310 12.335240 39 H 8.101102 8.172872 9.469767 10.584743 10.536173 40 H 5.845683 6.097740 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197629 5.176195 5.236974 4.263418 45 H 3.443759 4.433336 5.668853 6.124757 5.451768 46 H 3.360043 3.611742 4.716635 5.485263 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717744 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416208 5.388156 5.246164 0.000000 35 H 2.804243 7.004622 4.399275 3.488798 0.000000 36 H 7.763650 9.348719 8.016769 5.250622 5.199769 37 H 9.098693 9.414660 9.050794 5.696857 6.828817 38 H 10.984089 10.350833 10.832940 7.057686 8.936626 39 H 9.377381 8.350007 9.752863 4.963953 8.038071 40 H 7.067294 7.169670 7.724693 2.691071 5.585016 41 H 3.358320 5.064690 5.006602 3.154340 4.414025 42 H 3.376735 6.943408 5.222112 6.904326 5.947148 43 H 2.129379 6.934104 3.784997 6.532446 4.530451 44 H 2.971938 5.153367 2.541336 3.533708 2.451206 45 H 4.131001 4.682235 3.705230 2.395409 3.255556 46 H 4.353278 7.438482 6.391906 2.552962 3.054030 47 H 4.500954 8.579706 6.691635 3.837355 2.508586 48 H 3.199575 7.595326 5.774876 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138307 7.348476 5.422743 42 H 10.993714 12.213759 13.900983 11.566759 9.466290 43 H 9.610306 11.099069 13.062637 11.485732 9.182445 44 H 5.522581 6.719448 8.685135 7.983125 5.777192 45 H 4.826466 5.503101 7.206575 6.318478 4.272232 46 H 5.800027 6.802176 8.358548 6.287339 3.970843 47 H 5.429675 6.936639 8.818348 7.499754 5.133084 48 H 6.718204 8.072417 9.857035 7.990535 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478312 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187932 4.651630 4.331888 47 H 4.720231 6.816444 6.074746 4.766734 4.906390 48 H 3.315815 5.104014 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 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 3134.6469238243 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070718024 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 -0.000002 0.000002 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2902. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2902. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2822 1504. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000113 0.000005689 0.000002214 2 9 0.000002894 0.000004287 0.000002006 3 9 -0.000002747 -0.000002417 -0.000001266 4 8 -0.000001042 -0.000001366 -0.000000643 5 7 0.000004729 -0.000001269 0.000000102 6 7 0.000004565 -0.000003658 -0.000000767 7 7 0.000007394 -0.000002996 -0.000000211 8 7 -0.000001438 0.000001257 0.000000316 9 7 -0.000003659 -0.000007449 -0.000003342 10 6 0.000006253 -0.000004785 -0.000001172 11 6 0.000006440 -0.000001031 0.000000351 12 6 0.000003191 0.000000606 0.000000617 13 6 0.000000186 0.000000780 0.000000333 14 6 -0.000001085 0.000003205 0.000001079 15 6 -0.000004061 0.000003372 0.000000810 16 6 -0.000000931 0.000003172 0.000001130 17 6 -0.000000239 0.000004053 0.000001510 18 6 -0.000001108 0.000001687 0.000000547 19 6 -0.000003107 -0.000005967 -0.000002566 20 6 -0.000001633 -0.000000237 -0.000000296 21 6 -0.000000872 -0.000000018 -0.000000143 22 6 -0.000001459 -0.000001840 -0.000000871 23 6 -0.000002707 -0.000003969 -0.000001886 24 6 -0.000003438 -0.000004209 -0.000002134 25 6 -0.000002934 -0.000002353 -0.000001276 26 6 0.000000181 0.000000845 0.000000336 27 6 -0.000001279 -0.000000854 -0.000000463 28 6 -0.000001353 -0.000000728 -0.000000475 29 6 -0.000000062 0.000001017 0.000000389 30 6 0.000001344 0.000002744 0.000001253 31 6 0.000001450 0.000002637 0.000001171 32 1 0.000006582 -0.000006696 -0.000001772 33 1 0.000006863 0.000000907 0.000001169 34 1 -0.000001347 -0.000001164 -0.000000628 35 1 -0.000000116 0.000004754 0.000001824 36 1 0.000000130 0.000004853 0.000001889 37 1 0.000000170 0.000001568 0.000000622 38 1 -0.000000780 -0.000001707 -0.000000740 39 1 -0.000004428 -0.000005861 -0.000002795 40 1 -0.000003520 -0.000002535 -0.000001392 41 1 -0.000002295 -0.000002260 -0.000001152 42 1 -0.000000182 0.000001051 0.000000383 43 1 0.000002423 0.000004157 0.000001895 44 1 0.000004080 0.000002342 0.000001402 45 1 0.000003123 0.000000067 0.000000406 46 1 -0.000005054 0.000001767 0.000000065 47 1 -0.000004999 0.000005051 0.000001337 48 1 -0.000004235 0.000003498 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000023 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 28 DE= 8.19D-12 DEPred=-1.05D-12 R=-7.76D+00 Trust test=-7.76D+00 RLast= 1.45D-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 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00241 0.00311 0.00349 0.00688 Eigenvalues --- 0.00850 0.01116 0.01318 0.01680 0.01767 Eigenvalues --- 0.01830 0.01881 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02232 0.02242 Eigenvalues --- 0.02247 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02298 0.02307 0.02316 0.02321 0.02557 Eigenvalues --- 0.02627 0.02655 0.03572 0.03825 0.04666 Eigenvalues --- 0.04820 0.04965 0.05398 0.05465 0.05618 Eigenvalues --- 0.05696 0.05970 0.06012 0.06582 0.06868 Eigenvalues --- 0.07494 0.08279 0.08554 0.09619 0.12739 Eigenvalues --- 0.15480 0.15676 0.15873 0.15916 0.15980 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16014 Eigenvalues --- 0.16061 0.16132 0.16156 0.16392 0.16987 Eigenvalues --- 0.19099 0.19403 0.20628 0.22044 0.22249 Eigenvalues --- 0.22745 0.22990 0.23061 0.23586 0.23986 Eigenvalues --- 0.24148 0.24583 0.24942 0.24992 0.25093 Eigenvalues --- 0.25176 0.25495 0.25804 0.26152 0.26260 Eigenvalues --- 0.29384 0.30000 0.30531 0.31093 0.32712 Eigenvalues --- 0.33584 0.34335 0.34703 0.34950 0.35022 Eigenvalues --- 0.35088 0.35165 0.35339 0.35838 0.35949 Eigenvalues --- 0.35971 0.35993 0.36027 0.36059 0.36203 Eigenvalues --- 0.36397 0.36474 0.36601 0.36991 0.38488 Eigenvalues --- 0.39053 0.40194 0.41267 0.42234 0.42924 Eigenvalues --- 0.43306 0.43988 0.46108 0.46280 0.46815 Eigenvalues --- 0.47223 0.47562 0.47691 0.47921 0.48390 Eigenvalues --- 0.48861 0.49422 0.50156 0.52584 0.52872 Eigenvalues --- 0.53456 0.54038 0.54512 0.55955 0.60159 Eigenvalues --- 0.64151 0.67311 1.28542 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.24011786D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03572347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-7.177528D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103199 6.706966 2 9 0 -1.697974 11.030853 3.033312 3 9 0 2.321147 9.169680 -0.074237 4 8 0 1.177310 8.315310 4.492343 5 7 0 1.079642 11.286670 4.980770 6 7 0 2.365442 11.070326 5.325518 7 7 0 2.158580 13.025057 4.211877 8 7 0 -0.480506 7.326298 6.511773 9 7 0 3.577040 4.014999 12.028591 10 6 0 2.968302 12.140091 4.844124 11 6 0 0.977258 12.448359 4.315564 12 6 0 0.046911 10.313805 5.240854 13 6 0 0.063482 9.133611 4.239505 14 6 0 -1.258129 8.319259 4.395881 15 6 0 -1.262499 7.089583 3.487095 16 6 0 -1.427897 7.895382 5.824324 17 6 0 -2.170520 7.374873 8.072297 18 6 0 -0.877201 7.027847 7.795477 19 6 0 2.820723 4.525146 11.313070 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209359 6.270748 10.078596 22 6 0 0.686374 5.659840 10.934074 23 6 0 1.889804 5.153197 10.432557 24 6 0 2.181354 5.264823 9.070379 25 6 0 1.275694 5.875474 8.223212 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221335 9.171606 1.995012 28 6 0 1.317705 9.627940 0.693631 29 6 0 0.424064 10.533386 0.153379 30 6 0 -0.604302 11.000353 0.960178 31 6 0 -0.697945 10.542408 2.259039 32 1 0 4.028996 12.289445 4.960300 33 1 0 0.037495 12.824261 3.946787 34 1 0 0.991857 7.854071 5.328292 35 1 0 -2.085135 8.975078 4.125309 36 1 0 -2.727348 7.232247 8.982027 37 1 0 -1.127556 6.672547 10.482519 38 1 0 0.464504 5.577951 11.988015 39 1 0 3.110653 4.872276 8.683972 40 1 0 1.494883 5.956667 7.169168 41 1 0 1.937677 8.464725 2.381704 42 1 0 0.534554 10.864825 -0.868154 43 1 0 -1.328848 11.713569 0.596331 44 1 0 -0.907559 10.831524 5.209440 45 1 0 0.199132 9.921041 6.243299 46 1 0 -0.412077 6.452174 3.721667 47 1 0 -2.178027 6.518115 3.627611 48 1 0 -1.197666 7.387408 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382595 3.401938 5.619260 3.012819 0.000000 6 N 6.201959 4.665524 5.724663 3.113832 1.348680 7 N 7.487689 4.498764 5.767247 4.819053 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523558 9 N 9.328374 12.568334 13.214630 9.002578 10.430052 10 C 7.364369 5.126752 5.782078 4.237966 2.077026 11 C 6.297012 3.287911 5.641465 4.141662 1.342573 12 C 3.966832 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752979 3.991136 5.463736 2.909571 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301183 17 C 1.711870 6.243465 9.474303 4.990837 5.951743 18 C 2.538386 6.275025 8.760667 4.097471 5.467119 19 C 8.171588 11.458500 12.308209 7.974237 9.425900 20 C 3.975442 7.546962 9.488464 4.771021 6.242613 21 C 4.688198 8.631952 10.857591 6.108134 7.266968 22 C 6.059624 9.846570 11.669378 6.984872 8.201080 23 C 6.749036 10.107809 11.256593 6.767033 8.246080 24 C 6.283986 9.205566 9.944418 5.592136 7.362154 25 C 4.971895 7.896562 8.988461 4.458908 6.311332 26 C 5.204108 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613479 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740921 3.611721 2.347430 4.930907 4.929596 30 C 6.833824 2.344127 3.602726 4.781191 4.368387 31 C 5.531203 1.355778 4.055056 3.669359 3.334901 32 H 8.283854 6.172157 6.164110 4.913741 3.115231 33 H 6.208949 2.657555 5.894037 4.682675 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132757 10.547837 6.047862 6.851392 37 H 4.410474 8.649329 11.383072 6.625201 7.512064 38 H 6.753045 10.705006 12.721854 8.011637 9.059214 39 H 7.106785 9.642661 9.787606 5.758650 7.680050 40 H 4.915171 7.283337 7.966999 3.581821 5.776716 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587612 5.970602 5.889396 43 H 7.269887 2.557583 4.499277 5.745250 5.020595 44 H 3.696815 2.323795 6.411202 3.345480 2.051443 45 H 3.624935 3.890335 6.706619 2.569250 2.057722 46 H 4.223801 4.805379 5.409643 2.567366 5.213725 47 H 3.538347 4.576947 6.401331 3.903327 5.931490 48 H 4.648438 3.724849 4.678739 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688060 0.000000 9 N 9.806977 12.012251 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862976 0.000000 11 C 2.201372 1.318656 5.760548 11.720547 2.082946 12 C 2.440303 3.587315 3.289165 9.910103 3.468032 13 C 3.198329 4.419678 2.953897 9.960680 4.224035 14 C 4.643582 5.818272 2.463264 10.008185 5.715103 15 C 5.691052 6.889046 3.133086 10.287437 6.726727 16 C 4.971770 6.463464 1.301534 8.865646 6.189097 17 C 6.463445 8.097439 2.300813 7.744383 7.715951 18 C 5.740825 7.617394 1.376349 6.843739 7.045099 19 C 8.882423 11.095668 6.465061 1.159412 9.992819 20 C 6.220458 8.289006 2.455742 5.377784 7.515790 21 C 7.228920 9.254523 3.729601 4.819513 8.482123 22 C 7.971733 10.079769 4.867796 3.501345 9.180869 23 C 7.830740 10.036696 5.070826 2.586424 9.011683 24 C 6.910986 9.155697 4.228669 3.501574 8.108627 25 C 6.047369 8.245413 2.849238 4.820629 7.316324 26 C 3.621382 4.165715 4.409970 11.310404 4.258628 27 C 4.000798 4.543347 5.167452 11.524437 4.470038 28 C 4.963125 4.962412 6.510139 12.848775 5.124644 29 C 5.550520 5.068370 7.178637 13.908676 5.572947 30 C 5.280196 4.722975 6.658394 13.740035 5.398846 31 C 4.366501 4.258739 5.336328 12.503068 4.761998 32 H 2.094528 2.144695 6.882987 10.891807 1.077439 33 H 3.224364 2.146997 6.088930 12.467839 3.140531 34 H 3.497290 5.417261 1.961384 8.143443 4.744547 35 H 5.063418 5.866766 3.314894 10.914416 6.005933 36 H 7.351015 8.954511 3.340553 7.705683 8.581935 37 H 7.624707 9.511784 4.075891 5.620153 8.857855 38 H 8.841302 10.899431 5.825718 3.483151 10.018277 39 H 7.088750 9.347402 4.861800 3.484095 8.221061 40 H 5.505127 7.690787 2.492031 5.632002 6.768422 41 H 3.954514 4.918837 4.919461 10.749419 4.542468 42 H 6.461885 5.754197 8.247112 14.916530 6.338735 43 H 6.035458 5.191756 7.413521 14.629842 6.057323 44 H 3.283754 3.899735 3.763648 10.633788 4.107080 45 H 2.618411 4.195357 2.695677 8.930913 3.814469 46 H 5.622658 7.074700 2.924632 9.531939 6.711131 47 H 6.651964 7.841418 3.442838 10.486318 7.718241 48 H 5.879932 6.795551 4.132810 11.228150 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054205 4.644501 4.772234 3.903890 4.682945 18 C 6.703042 4.263521 4.238404 3.656516 4.326017 19 C 10.730366 8.835973 8.881196 8.881431 9.192112 20 C 7.544417 5.242690 5.249834 4.912717 5.438189 21 C 8.531323 6.309971 6.508871 6.131032 6.725138 22 C 9.485425 7.381129 7.567849 7.321309 7.829417 23 C 9.563981 7.548636 7.585053 7.508321 7.869310 24 C 8.698350 6.686803 6.541425 6.558243 6.809033 25 C 7.652555 5.486635 5.287234 5.200078 5.508838 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022641 3.635847 2.525830 3.555054 3.567992 28 C 4.603159 4.771014 3.793503 4.696193 4.572106 29 C 4.614859 5.106159 4.334260 5.072569 5.081135 30 C 3.982043 4.384018 3.832055 4.406792 4.702410 31 C 3.266228 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702331 4.709072 5.898121 34 H 4.704605 2.636449 1.919521 2.479562 3.009414 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918826 5.584701 5.821978 4.936895 5.688622 37 H 8.707559 6.489468 6.815470 6.306812 7.009143 38 H 10.311738 8.253901 8.534808 8.253650 8.805295 39 H 9.001745 7.131047 6.870045 7.025359 7.144819 40 H 7.110067 4.979927 4.552451 4.566403 4.737543 41 H 4.531176 3.894719 2.722396 3.780376 3.654317 42 H 5.438244 6.153162 5.413612 6.115855 6.037388 43 H 4.437424 5.042187 4.676268 5.095383 5.453638 44 H 2.639263 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183624 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258275 6.734839 27 C 4.828127 7.187929 6.530311 10.534412 7.363122 28 C 6.071582 8.466921 7.874917 11.877292 8.739321 29 C 6.522917 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682329 9.047120 31 C 4.500093 6.782015 6.560215 11.426458 7.714714 32 H 7.059179 8.501267 7.732620 10.104551 8.038561 33 H 5.474154 7.182686 7.017656 11.440445 8.010803 34 H 2.470418 4.214241 3.203596 7.088305 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801497 6.920575 42 H 7.580110 9.971402 9.579873 13.921218 10.586378 43 H 6.474587 8.684628 8.601610 13.555104 9.809006 44 H 3.044629 4.662558 4.599616 9.535448 5.744041 45 H 2.631741 3.929817 3.455188 7.854362 4.314532 46 H 2.745161 4.782414 4.140492 8.473124 5.014410 47 H 2.699095 4.526514 4.395804 9.382202 5.560864 48 H 3.427876 5.713622 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015541 9.053888 8.999619 7.885107 6.674503 27 C 8.706675 9.619019 9.369451 8.139128 7.046838 28 C 10.083662 11.000504 10.733000 9.484334 8.412928 29 C 10.820408 11.834003 11.694285 10.505175 9.356475 30 C 10.279625 11.387077 11.407706 10.316566 9.085727 31 C 8.923635 10.050475 10.126521 9.085022 7.826039 32 H 8.965786 9.529468 9.243796 8.345768 7.704953 33 H 8.978225 10.028566 10.214767 9.380427 8.252672 34 H 5.149293 6.027667 5.844189 4.703438 3.517951 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087143 8.705443 7.418701 6.423835 42 H 11.894969 12.899904 12.734420 11.525902 10.396916 43 H 10.990491 12.148156 12.253552 11.212374 9.951699 44 H 6.707967 7.877713 8.206679 7.445561 6.197729 45 H 5.310462 6.355990 6.568150 5.796719 4.630946 46 H 6.362747 7.338475 7.212630 6.061716 4.842010 47 H 6.749226 7.894672 8.044721 7.085102 5.784526 48 H 7.780708 8.868334 8.852752 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138763 5.137783 5.713071 6.259854 6.255413 33 H 3.393758 4.307295 4.736923 4.448313 3.557861 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234991 8.256609 9.528867 9.938508 9.113507 37 H 8.326235 9.154254 10.513610 11.135741 10.472759 38 H 10.034507 10.646467 12.028861 12.830299 12.335234 39 H 8.101116 8.172879 9.469771 10.584750 10.536186 40 H 5.845700 6.097750 7.445954 8.444780 8.270242 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360043 3.611743 4.716635 5.485262 5.324351 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717772 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388151 5.246155 0.000000 35 H 2.804244 7.004630 4.399276 3.488797 0.000000 36 H 7.763647 9.348675 8.016770 5.250613 5.199770 37 H 9.098682 9.414589 9.050786 5.696839 6.828816 38 H 10.984084 10.350775 10.832945 7.057673 8.936626 39 H 9.377398 8.350059 9.752912 4.963969 8.038073 40 H 7.067311 7.169722 7.724737 2.691097 5.585017 41 H 3.358320 5.064707 5.006569 3.154338 4.414027 42 H 3.376735 6.943454 5.222080 6.904325 5.947149 43 H 2.129379 6.934144 3.784982 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533713 2.451207 45 H 4.131001 4.682230 3.705236 2.395415 3.255550 46 H 4.353277 7.438487 6.391892 2.552957 3.054030 47 H 4.500952 8.579712 6.691628 3.837351 2.508586 48 H 3.199573 7.595340 5.774860 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844815 10.138289 7.348479 5.422751 42 H 10.993712 12.213746 13.900972 11.566765 9.466298 43 H 9.610304 11.099061 13.062634 11.485748 9.182460 44 H 5.522575 6.719438 8.685140 7.983172 5.777239 45 H 4.826441 5.503073 7.206568 6.318534 4.272290 46 H 5.800033 6.802176 8.358539 6.287303 3.970804 47 H 5.429688 6.936650 8.818347 7.499715 5.133042 48 H 6.718211 8.072418 9.857029 7.990507 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371529 6.436929 6.187930 4.651632 4.331887 47 H 4.720232 6.816442 6.074744 4.766736 4.906386 48 H 3.315816 5.104012 4.705297 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6467832594 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069312406 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000066 0.000005675 0.000002211 2 9 0.000002899 0.000004296 0.000002016 3 9 -0.000002742 -0.000002427 -0.000001259 4 8 -0.000001020 -0.000001327 -0.000000696 5 7 0.000004790 -0.000001335 0.000000154 6 7 0.000004713 -0.000003798 -0.000001006 7 7 0.000007519 -0.000003175 -0.000000342 8 7 -0.000001463 0.000001246 0.000000374 9 7 -0.000003564 -0.000007500 -0.000003237 10 6 0.000006100 -0.000004589 -0.000000973 11 6 0.000006399 -0.000000810 0.000000488 12 6 0.000003097 0.000000566 0.000000593 13 6 0.000000233 0.000000721 0.000000376 14 6 -0.000001094 0.000003215 0.000001056 15 6 -0.000004047 0.000003375 0.000000812 16 6 -0.000000879 0.000003164 0.000001165 17 6 -0.000000246 0.000003986 0.000001499 18 6 -0.000001081 0.000001761 0.000000481 19 6 -0.000003518 -0.000005685 -0.000002979 20 6 -0.000001642 -0.000000241 -0.000000340 21 6 -0.000000852 -0.000000062 -0.000000059 22 6 -0.000001197 -0.000001992 -0.000000937 23 6 -0.000002594 -0.000004042 -0.000001774 24 6 -0.000003444 -0.000004231 -0.000001825 25 6 -0.000002885 -0.000002366 -0.000001252 26 6 0.000000130 0.000000867 0.000000411 27 6 -0.000001194 -0.000000891 -0.000000556 28 6 -0.000001426 -0.000000672 -0.000000483 29 6 -0.000000035 0.000000994 0.000000424 30 6 0.000001424 0.000002729 0.000001182 31 6 0.000001365 0.000002700 0.000001140 32 1 0.000006563 -0.000006724 -0.000001800 33 1 0.000006809 0.000000912 0.000001184 34 1 -0.000001339 -0.000001225 -0.000000566 35 1 -0.000000137 0.000004777 0.000001808 36 1 0.000000112 0.000004865 0.000001884 37 1 0.000000130 0.000001550 0.000000622 38 1 -0.000000811 -0.000001705 -0.000000799 39 1 -0.000004467 -0.000005802 -0.000002803 40 1 -0.000003509 -0.000002502 -0.000001413 41 1 -0.000002302 -0.000002283 -0.000001149 42 1 -0.000000194 0.000001052 0.000000409 43 1 0.000002429 0.000004159 0.000001909 44 1 0.000004062 0.000002344 0.000001392 45 1 0.000003139 0.000000095 0.000000422 46 1 -0.000005048 0.000001770 0.000000073 47 1 -0.000005004 0.000005048 0.000001339 48 1 -0.000004245 0.000003518 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007519 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000052 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 29 DE= -6.68D-11 DEPred=-7.18D-12 R= 9.31D+00 Trust test= 9.31D+00 RLast= 7.71D-05 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= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00244 0.00335 0.00375 0.00690 Eigenvalues --- 0.00851 0.01127 0.01325 0.01681 0.01773 Eigenvalues --- 0.01833 0.01890 0.01936 0.02113 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02244 Eigenvalues --- 0.02247 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02316 0.02321 0.02558 Eigenvalues --- 0.02629 0.02662 0.03583 0.03847 0.04671 Eigenvalues --- 0.04824 0.04971 0.05400 0.05466 0.05617 Eigenvalues --- 0.05697 0.05973 0.06039 0.06595 0.06920 Eigenvalues --- 0.07512 0.08300 0.08570 0.09622 0.12747 Eigenvalues --- 0.15541 0.15684 0.15851 0.15905 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16014 Eigenvalues --- 0.16063 0.16130 0.16144 0.16394 0.16981 Eigenvalues --- 0.19111 0.19410 0.20647 0.22045 0.22252 Eigenvalues --- 0.22770 0.22993 0.23066 0.23589 0.23988 Eigenvalues --- 0.24150 0.24585 0.24942 0.24995 0.25099 Eigenvalues --- 0.25165 0.25520 0.25809 0.26174 0.26317 Eigenvalues --- 0.29428 0.30002 0.30551 0.31136 0.32740 Eigenvalues --- 0.33617 0.34321 0.34717 0.34952 0.35022 Eigenvalues --- 0.35089 0.35178 0.35340 0.35839 0.35949 Eigenvalues --- 0.35970 0.35993 0.36029 0.36063 0.36204 Eigenvalues --- 0.36397 0.36475 0.36602 0.36998 0.38490 Eigenvalues --- 0.39097 0.40200 0.41277 0.42244 0.42924 Eigenvalues --- 0.43311 0.44059 0.46116 0.46299 0.46858 Eigenvalues --- 0.47240 0.47574 0.47713 0.47927 0.48410 Eigenvalues --- 0.48862 0.49448 0.50167 0.52629 0.52839 Eigenvalues --- 0.53504 0.54066 0.54521 0.55945 0.60163 Eigenvalues --- 0.64116 0.67311 1.28567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-5.34295157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.31962 0.68038 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 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2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 0.00000 2.09994 A77 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 -0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 -0.00000 -0.00000 -0.00000 -3.12097 D5 1.24372 0.00000 -0.00000 0.00000 -0.00000 1.24371 D6 -0.85110 -0.00000 -0.00001 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.862576D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103184 6.706960 2 9 0 -1.697965 11.030861 3.033322 3 9 0 2.321137 9.169676 -0.074244 4 8 0 1.177308 8.315299 4.492337 5 7 0 1.079652 11.286663 4.980767 6 7 0 2.365456 11.070311 5.325494 7 7 0 2.158585 13.025053 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577043 4.015022 12.028603 10 6 0 2.968313 12.140079 4.844102 11 6 0 0.977262 12.448358 4.315574 12 6 0 0.046921 10.313799 5.240856 13 6 0 0.063483 9.133607 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262509 7.089586 3.487092 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170528 7.374858 8.072292 18 6 0 -0.877204 7.027841 7.795476 19 6 0 2.820725 4.525163 11.313079 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209374 6.270728 10.078593 22 6 0 0.686361 5.659826 10.934074 23 6 0 1.889805 5.153208 10.432563 24 6 0 2.181366 5.264854 9.070390 25 6 0 1.275705 5.875498 8.223220 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221331 9.171602 1.995008 28 6 0 1.317699 9.627939 0.693628 29 6 0 0.424062 10.533392 0.153382 30 6 0 -0.604300 11.000362 0.960185 31 6 0 -0.697941 10.542414 2.259045 32 1 0 4.029009 12.289428 4.960264 33 1 0 0.037495 12.824267 3.946814 34 1 0 0.991856 7.854062 5.328287 35 1 0 -2.085134 8.975084 4.125313 36 1 0 -2.727358 7.232226 8.982019 37 1 0 -1.127582 6.672506 10.482512 38 1 0 0.464481 5.577921 11.988011 39 1 0 3.110676 4.872326 8.683988 40 1 0 1.494903 5.956706 7.169180 41 1 0 1.937669 8.464716 2.381696 42 1 0 0.534551 10.864834 -0.868151 43 1 0 -1.328842 11.713583 0.596342 44 1 0 -0.907548 10.831519 5.209450 45 1 0 0.199148 9.921032 6.243299 46 1 0 -0.412089 6.452173 3.721660 47 1 0 -2.178039 6.518122 3.627609 48 1 0 -1.197678 7.387414 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849538 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382611 3.401932 5.619257 3.012823 0.000000 6 N 6.201981 4.665513 5.724644 3.113830 1.348680 7 N 7.487703 4.498753 5.767250 4.819061 2.185702 8 N 2.551101 5.225476 7.390729 2.793671 4.523555 9 N 9.328374 12.568325 13.214638 9.002578 10.430039 10 C 7.364389 5.126738 5.782064 4.237969 2.077026 11 C 6.297023 3.287904 5.641476 4.141671 1.342573 12 C 3.966847 2.903793 5.893332 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752970 3.991137 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474305 4.990842 5.951757 18 C 2.538386 6.275024 8.760670 4.097474 5.467123 19 C 8.171588 11.458492 12.308217 7.974238 9.425889 20 C 3.975442 7.546958 9.488469 4.771023 6.242612 21 C 4.688198 8.631953 10.857600 6.108143 7.266981 22 C 6.059623 9.846568 11.669387 6.984879 8.201087 23 C 6.749036 10.107802 11.256600 6.767034 8.246071 24 C 6.283987 9.205555 9.944420 5.592130 7.362131 25 C 4.971896 7.896551 8.988462 4.458901 6.311311 26 C 5.204112 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833827 2.344127 3.602726 4.781191 4.368380 31 C 5.531207 1.355778 4.055056 3.669359 3.334894 32 H 8.283876 6.172142 6.164086 4.913742 3.115231 33 H 6.208954 2.657555 5.894062 4.682687 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132760 10.547839 6.047868 6.851409 37 H 4.410473 8.649336 11.383084 6.625215 7.512091 38 H 6.753044 10.705008 12.721866 8.011647 9.059230 39 H 7.106786 9.642645 9.787605 5.758638 7.680014 40 H 4.915174 7.283322 7.966996 3.581803 5.776679 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970603 5.889390 43 H 7.269891 2.557584 4.499277 5.745250 5.020587 44 H 3.696827 2.323796 6.411205 3.345480 2.051442 45 H 3.624957 3.890336 6.706618 2.569249 2.057722 46 H 4.223793 4.805379 5.409642 2.567365 5.213725 47 H 3.538332 4.576948 6.401331 3.903326 5.931490 48 H 4.648430 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688058 0.000000 9 N 9.806972 12.012240 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862972 0.000000 11 C 2.201372 1.318656 5.760544 11.720531 2.082946 12 C 2.440303 3.587315 3.289158 9.910089 3.468032 13 C 3.198324 4.419680 2.953895 9.960676 4.224033 14 C 4.643580 5.818272 2.463264 10.008187 5.715101 15 C 5.691047 6.889047 3.133092 10.287450 6.726724 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463468 8.097452 2.300813 7.744383 7.715972 18 C 5.740837 7.617398 1.376349 6.843739 7.045111 19 C 8.882420 11.095659 6.465062 1.159412 9.992817 20 C 6.220467 8.289007 2.455742 5.377784 7.515798 21 C 7.228948 9.254540 3.729603 4.819513 8.482150 22 C 7.971755 10.079781 4.867797 3.501345 9.180890 23 C 7.830740 10.036690 5.070827 2.586423 9.011684 24 C 6.910967 9.155675 4.228669 3.501574 8.108608 25 C 6.047351 8.245393 2.849238 4.820629 7.316306 26 C 3.621368 4.165714 4.409969 11.310402 4.258618 27 C 4.000782 4.543350 5.167453 11.524440 4.470027 28 C 4.963106 4.962413 6.510140 12.848780 5.124628 29 C 5.550499 5.068364 7.178638 13.908678 5.572927 30 C 5.280177 4.722965 6.658394 13.740032 5.398827 31 C 4.366485 4.258731 5.336326 12.503064 4.761983 32 H 2.094528 2.144695 6.882990 10.891808 1.077439 33 H 3.224364 2.146997 6.088923 12.467819 3.140531 34 H 3.497290 5.417267 1.961385 8.143443 4.744550 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351042 8.954527 3.340553 7.705683 8.581961 37 H 7.624751 9.511815 4.075893 5.620153 8.857899 38 H 8.841334 10.899452 5.825719 3.483151 10.018310 39 H 7.088713 9.347365 4.861799 3.484095 8.221023 40 H 5.505087 7.690751 2.492030 5.632001 6.768384 41 H 3.954500 4.918845 4.919463 10.749425 4.542463 42 H 6.461863 5.754190 8.247112 14.916532 6.338713 43 H 6.035439 5.191742 7.413519 14.629838 6.057302 44 H 3.283755 3.899733 3.763638 10.633769 4.107080 45 H 2.618415 4.195357 2.695671 8.930894 3.814472 46 H 5.622654 7.074703 2.924640 9.531956 6.711130 47 H 6.651961 7.841418 3.442845 10.486333 7.718238 48 H 5.879923 6.795551 4.132815 11.228163 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054213 4.644511 4.772238 3.903890 4.682940 18 C 6.703042 4.263520 4.238405 3.656516 4.326019 19 C 10.730352 8.835959 8.881193 8.881433 9.192124 20 C 7.544413 5.242684 5.249833 4.912718 5.438194 21 C 8.531331 6.309976 6.508877 6.131034 6.725140 22 C 9.485428 7.381130 7.567853 7.321311 7.829422 23 C 9.563969 7.548625 7.585051 7.508322 7.869321 24 C 8.698326 6.686780 6.541417 6.558244 6.809048 25 C 7.652533 5.486613 5.287225 5.200079 5.508852 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022651 3.635847 2.525830 3.555054 3.567992 28 C 4.603168 4.771013 3.793503 4.696193 4.572106 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702340 4.709075 5.898128 34 H 4.704610 2.636447 1.919520 2.479563 3.009416 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918836 5.584712 5.821983 4.936895 5.688616 37 H 8.707581 6.489485 6.815482 6.306814 7.009141 38 H 10.311749 8.253908 8.534815 8.253652 8.805297 39 H 9.001709 7.131015 6.870031 7.025360 7.144838 40 H 7.110033 4.979894 4.552434 4.566404 4.737564 41 H 4.531189 3.894719 2.722396 3.780375 3.654316 42 H 5.438248 6.153161 5.413612 6.115855 6.037388 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877296 8.739324 29 C 6.522917 8.911642 8.507866 12.898901 9.517925 30 C 5.829158 8.135073 7.910538 12.682327 9.047120 31 C 4.500094 6.782017 6.560215 11.426454 7.714713 32 H 7.059185 8.501292 7.732635 10.104554 8.038574 33 H 5.474153 7.182687 7.017651 11.440426 8.010793 34 H 2.470419 4.214246 3.203600 7.088305 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579874 13.921220 10.586379 43 H 6.474588 8.684630 8.601610 13.555100 9.809004 44 H 3.044626 4.662562 4.599610 9.535430 5.744030 45 H 2.631746 3.929832 3.455190 7.854345 4.314526 46 H 2.745161 4.782410 4.140495 8.473139 5.014418 47 H 2.699094 4.526506 4.395805 9.382216 5.560870 48 H 3.427876 5.713618 5.374981 10.150564 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015546 9.053893 8.999618 7.885100 6.674497 27 C 8.706683 9.619026 9.369455 8.139126 7.046835 28 C 10.083669 11.000511 10.733004 9.484333 8.412927 29 C 10.820414 11.834009 11.694287 10.505172 9.356472 30 C 10.279629 11.387080 11.407704 10.316560 9.085721 31 C 8.923639 10.050477 10.126518 9.085014 7.826032 32 H 8.965820 9.529498 9.243803 8.345751 7.704937 33 H 8.978225 10.028562 10.214751 9.380402 8.252648 34 H 5.149301 6.027674 5.844190 4.703432 3.517943 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286470 9.087153 8.705448 7.418701 6.423834 42 H 11.894975 12.899909 12.734422 11.525900 10.396913 43 H 10.990494 12.148157 12.253549 11.212367 9.951692 44 H 6.707966 7.877708 8.206662 7.445536 6.197705 45 H 5.310470 6.355991 6.568135 5.796691 4.630919 46 H 6.362751 7.338482 7.212644 6.061736 4.842029 47 H 6.749225 7.894675 8.044734 7.085123 5.784545 48 H 7.780710 8.868340 8.852763 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713047 6.259826 6.255388 33 H 3.393774 4.307317 4.736946 4.448333 3.557876 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234995 8.256612 9.528870 9.938510 9.113509 37 H 8.326246 9.154266 10.513621 11.135751 10.472768 38 H 10.034515 10.646478 12.028871 12.830307 12.335239 39 H 8.101105 8.172873 9.469767 10.584744 10.536176 40 H 5.845687 6.097741 7.445947 8.444772 8.270232 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611080 5.522626 5.913000 5.448145 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717754 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416209 5.388154 5.246161 0.000000 35 H 2.804243 7.004625 4.399275 3.488798 0.000000 36 H 7.763650 9.348706 8.016771 5.250619 5.199770 37 H 9.098691 9.414641 9.050796 5.696852 6.828818 38 H 10.984089 10.350817 10.832945 7.057682 8.936626 39 H 9.377385 8.350022 9.752878 4.963958 8.038071 40 H 7.067298 7.169684 7.724705 2.691078 5.585016 41 H 3.358320 5.064696 5.006590 3.154339 4.414026 42 H 3.376735 6.943424 5.222100 6.904326 5.947149 43 H 2.129379 6.934118 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395412 3.255554 46 H 4.353277 7.438483 6.391901 2.552960 3.054030 47 H 4.500953 8.579708 6.691633 3.837353 2.508586 48 H 3.199574 7.595330 5.774870 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844829 10.138302 7.348476 5.422744 42 H 10.993713 12.213756 13.900981 11.566760 9.466291 43 H 9.610306 11.099068 13.062637 11.485736 9.182449 44 H 5.522581 6.719448 8.685140 7.983140 5.777206 45 H 4.826459 5.503095 7.206576 6.318496 4.272250 46 H 5.800028 6.802175 8.358544 6.287327 3.970831 47 H 5.429678 6.936641 8.818346 7.499742 5.133071 48 H 6.718206 8.072416 9.857032 7.990526 5.625123 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651631 4.331888 47 H 4.720231 6.816443 6.074745 4.766735 4.906389 48 H 3.315815 5.104013 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468398141 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069877935 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000173 0.000005678 0.000002192 2 9 0.000002934 0.000004281 0.000001982 3 9 -0.000002704 -0.000002432 -0.000001302 4 8 -0.000001094 -0.000001347 -0.000000625 5 7 0.000004718 -0.000001244 0.000000082 6 7 0.000004490 -0.000003718 -0.000000899 7 7 0.000007454 -0.000003058 -0.000000357 8 7 -0.000001478 0.000001289 0.000000225 9 7 -0.000003641 -0.000007461 -0.000003321 10 6 0.000006299 -0.000004671 -0.000001012 11 6 0.000006359 -0.000001073 0.000000512 12 6 0.000003176 0.000000623 0.000000589 13 6 0.000000238 0.000000863 0.000000269 14 6 -0.000001121 0.000003189 0.000001112 15 6 -0.000004047 0.000003378 0.000000810 16 6 -0.000000948 0.000003180 0.000001067 17 6 -0.000000265 0.000004036 0.000001527 18 6 -0.000001127 0.000001686 0.000000628 19 6 -0.000003182 -0.000005913 -0.000002646 20 6 -0.000001621 -0.000000241 -0.000000293 21 6 -0.000000848 -0.000000041 -0.000000107 22 6 -0.000001404 -0.000001860 -0.000000893 23 6 -0.000002712 -0.000003971 -0.000001857 24 6 -0.000003442 -0.000004223 -0.000002080 25 6 -0.000002914 -0.000002364 -0.000001263 26 6 0.000000131 0.000000893 0.000000293 27 6 -0.000001362 -0.000000818 -0.000000388 28 6 -0.000001356 -0.000000751 -0.000000429 29 6 -0.000000067 0.000001044 0.000000350 30 6 0.000001318 0.000002742 0.000001308 31 6 0.000001531 0.000002519 0.000001240 32 1 0.000006598 -0.000006693 -0.000001778 33 1 0.000006881 0.000000892 0.000001179 34 1 -0.000001299 -0.000001185 -0.000000625 35 1 -0.000000105 0.000004736 0.000001835 36 1 0.000000127 0.000004855 0.000001894 37 1 0.000000161 0.000001579 0.000000624 38 1 -0.000000780 -0.000001699 -0.000000762 39 1 -0.000004439 -0.000005855 -0.000002797 40 1 -0.000003519 -0.000002531 -0.000001410 41 1 -0.000002291 -0.000002261 -0.000001166 42 1 -0.000000181 0.000001058 0.000000367 43 1 0.000002415 0.000004169 0.000001884 44 1 0.000004121 0.000002320 0.000001411 45 1 0.000003132 0.000000089 0.000000388 46 1 -0.000005067 0.000001772 0.000000059 47 1 -0.000004999 0.000005043 0.000001333 48 1 -0.000004241 0.000003496 0.000000851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000026 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 30 DE= 5.55D-11 DEPred=-1.86D-11 R=-2.98D+00 Trust test=-2.98D+00 RLast= 5.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00240 0.00304 0.00350 0.00689 Eigenvalues --- 0.00849 0.01118 0.01318 0.01680 0.01765 Eigenvalues --- 0.01830 0.01882 0.01936 0.02112 0.02123 Eigenvalues --- 0.02183 0.02192 0.02227 0.02233 0.02243 Eigenvalues --- 0.02246 0.02256 0.02262 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02316 0.02322 0.02559 Eigenvalues --- 0.02620 0.02646 0.03580 0.03816 0.04670 Eigenvalues --- 0.04823 0.04969 0.05396 0.05456 0.05617 Eigenvalues --- 0.05697 0.05969 0.06008 0.06578 0.06851 Eigenvalues --- 0.07486 0.08262 0.08541 0.09617 0.12736 Eigenvalues --- 0.15463 0.15695 0.15836 0.15902 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16064 0.16119 0.16134 0.16381 0.16995 Eigenvalues --- 0.19110 0.19397 0.20661 0.22047 0.22244 Eigenvalues --- 0.22738 0.22964 0.23066 0.23587 0.23991 Eigenvalues --- 0.24157 0.24593 0.24944 0.24992 0.25100 Eigenvalues --- 0.25164 0.25526 0.25798 0.26147 0.26257 Eigenvalues --- 0.29383 0.30007 0.30479 0.31129 0.32721 Eigenvalues --- 0.33616 0.34330 0.34708 0.34950 0.35020 Eigenvalues --- 0.35083 0.35168 0.35337 0.35838 0.35949 Eigenvalues --- 0.35970 0.35993 0.36026 0.36063 0.36197 Eigenvalues --- 0.36399 0.36476 0.36594 0.37008 0.38487 Eigenvalues --- 0.39122 0.40172 0.41315 0.42241 0.42923 Eigenvalues --- 0.43297 0.43958 0.46106 0.46277 0.46828 Eigenvalues --- 0.47223 0.47577 0.47663 0.47934 0.48398 Eigenvalues --- 0.48862 0.49389 0.50162 0.52561 0.52811 Eigenvalues --- 0.53462 0.54061 0.54525 0.55944 0.60162 Eigenvalues --- 0.64046 0.67366 1.28561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-1.02915182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03531073D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 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D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000022 0.000004 NO Predicted change in Energy=-5.408677D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103201 6.706965 2 9 0 -1.697974 11.030850 3.033312 3 9 0 2.321150 9.169683 -0.074236 4 8 0 1.177310 8.315310 4.492343 5 7 0 1.079640 11.286670 4.980771 6 7 0 2.365440 11.070327 5.325519 7 7 0 2.158576 13.025058 4.211880 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577039 4.014997 12.028590 10 6 0 2.968299 12.140094 4.844127 11 6 0 0.977254 12.448359 4.315566 12 6 0 0.046909 10.313804 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262497 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170519 7.374876 8.072297 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820722 4.525145 11.313069 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209355 6.270757 10.078597 22 6 0 0.686378 5.659849 10.934075 23 6 0 1.889804 5.153196 10.432556 24 6 0 2.181349 5.264814 9.070376 25 6 0 1.275690 5.875465 8.223210 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221337 9.171608 1.995012 28 6 0 1.317707 9.627942 0.693631 29 6 0 0.424065 10.533387 0.153380 30 6 0 -0.604302 11.000353 0.960178 31 6 0 -0.697945 10.542407 2.259039 32 1 0 4.028993 12.289448 4.960303 33 1 0 0.037491 12.824260 3.946789 34 1 0 0.991858 7.854071 5.328291 35 1 0 -2.085135 8.975076 4.125307 36 1 0 -2.727347 7.232252 8.982028 37 1 0 -1.127548 6.672563 10.482522 38 1 0 0.464512 5.577966 11.988017 39 1 0 3.110644 4.872259 8.683969 40 1 0 1.494875 5.956651 7.169165 41 1 0 1.937679 8.464727 2.381705 42 1 0 0.534555 10.864827 -0.868153 43 1 0 -1.328848 11.713568 0.596331 44 1 0 -0.907561 10.831522 5.209440 45 1 0 0.199131 9.921040 6.243299 46 1 0 -0.412075 6.452172 3.721667 47 1 0 -2.178025 6.518112 3.627608 48 1 0 -1.197663 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382591 3.401938 5.619259 3.012819 0.000000 6 N 6.201955 4.665523 5.724662 3.113832 1.348680 7 N 7.487685 4.498763 5.767247 4.819053 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523559 9 N 9.328373 12.568333 13.214630 9.002578 10.430052 10 C 7.364365 5.126752 5.782078 4.237967 2.077026 11 C 6.297007 3.287911 5.641465 4.141662 1.342573 12 C 3.966828 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752981 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301182 17 C 1.711870 6.243463 9.474303 4.990836 5.951739 18 C 2.538386 6.275024 8.760667 4.097471 5.467117 19 C 8.171588 11.458499 12.308209 7.974237 9.425900 20 C 3.975442 7.546961 9.488464 4.771021 6.242612 21 C 4.688198 8.631948 10.857589 6.108131 7.266960 22 C 6.059624 9.846566 11.669376 6.984869 8.201073 23 C 6.749036 10.107808 11.256593 6.767033 8.246079 24 C 6.283986 9.205568 9.944420 5.592138 7.362159 25 C 4.971895 7.896564 8.988463 4.458911 6.311338 26 C 5.204107 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740920 3.611721 2.347430 4.930907 4.929596 30 C 6.833822 2.344127 3.602726 4.781191 4.368387 31 C 5.531201 1.355778 4.055056 3.669358 3.334901 32 H 8.283850 6.172157 6.164109 4.913741 3.115231 33 H 6.208944 2.657556 5.894037 4.682675 2.125882 34 H 4.138773 4.753321 5.717093 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011370 36 H 2.442370 7.132754 10.547837 6.047861 6.851387 37 H 4.410474 8.649323 11.383068 6.625196 7.512051 38 H 6.753045 10.705001 12.721851 8.011633 9.059204 39 H 7.106784 9.642665 9.787609 5.758655 7.680060 40 H 4.915170 7.283341 7.967004 3.581828 5.776728 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889396 43 H 7.269885 2.557583 4.499277 5.745250 5.020595 44 H 3.696811 2.323795 6.411202 3.345480 2.051443 45 H 3.624931 3.890335 6.706619 2.569250 2.057721 46 H 4.223803 4.805379 5.409645 2.567367 5.213725 47 H 3.538350 4.576947 6.401332 3.903327 5.931490 48 H 4.648440 3.724850 4.678740 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688061 0.000000 9 N 9.806977 12.012252 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862977 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587315 3.289165 9.910103 3.468032 13 C 3.198329 4.419678 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463263 10.008185 5.715103 15 C 5.691052 6.889046 3.133085 10.287435 6.726727 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463441 8.097435 2.300813 7.744383 7.715947 18 C 5.740823 7.617392 1.376349 6.843739 7.045098 19 C 8.882423 11.095668 6.465061 1.159412 9.992819 20 C 6.220457 8.289005 2.455742 5.377784 7.515788 21 C 7.228913 9.254515 3.729601 4.819513 8.482115 22 C 7.971726 10.079762 4.867796 3.501345 9.180861 23 C 7.830740 10.036696 5.070826 2.586423 9.011683 24 C 6.910993 9.155704 4.228669 3.501574 8.108634 25 C 6.047376 8.245420 2.849238 4.820629 7.316331 26 C 3.621381 4.165715 4.409970 11.310403 4.258629 27 C 4.000798 4.543347 5.167452 11.524437 4.470038 28 C 4.963124 4.962412 6.510139 12.848775 5.124644 29 C 5.550519 5.068370 7.178637 13.908676 5.572947 30 C 5.280195 4.722975 6.658394 13.740034 5.398846 31 C 4.366500 4.258739 5.336327 12.503068 4.761998 32 H 2.094528 2.144695 6.882988 10.891808 1.077439 33 H 3.224364 2.146997 6.088930 12.467839 3.140531 34 H 3.497290 5.417261 1.961385 8.143442 4.744547 35 H 5.063418 5.866766 3.314894 10.914416 6.005933 36 H 7.351010 8.954505 3.340553 7.705683 8.581930 37 H 7.624694 9.511769 4.075890 5.620153 8.857841 38 H 8.841291 10.899420 5.825717 3.483151 10.018265 39 H 7.088763 9.347414 4.861800 3.484094 8.221075 40 H 5.505142 7.690801 2.492032 5.632002 6.768437 41 H 3.954513 4.918837 4.919461 10.749418 4.542469 42 H 6.461884 5.754197 8.247112 14.916530 6.338735 43 H 6.035457 5.191756 7.413520 14.629842 6.057323 44 H 3.283753 3.899735 3.763648 10.633788 4.107080 45 H 2.618411 4.195357 2.695678 8.930912 3.814469 46 H 5.622658 7.074701 2.924630 9.531937 6.711132 47 H 6.651964 7.841418 3.442838 10.486317 7.718241 48 H 5.879931 6.795551 4.132809 11.228148 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499647 2.477763 17 C 7.054200 4.644498 4.772233 3.903890 4.682946 18 C 6.703039 4.263519 4.238403 3.656515 4.326018 19 C 10.730366 8.835972 8.881196 8.881431 9.192110 20 C 7.544415 5.242688 5.249833 4.912716 5.438188 21 C 8.531315 6.309965 6.508868 6.131031 6.725139 22 C 9.485418 7.381124 7.567846 7.321308 7.829418 23 C 9.563980 7.548636 7.585053 7.508320 7.869309 24 C 8.698356 6.686807 6.541427 6.558243 6.809030 25 C 7.652561 5.486639 5.287236 5.200078 5.508835 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022642 3.635847 2.525830 3.555055 3.567993 28 C 4.603159 4.771014 3.793503 4.696193 4.572107 29 C 4.614859 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406791 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702331 4.709073 5.898122 34 H 4.704606 2.636449 1.919521 2.479562 3.009414 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918820 5.584697 5.821977 4.936895 5.688624 37 H 8.707546 6.489458 6.815465 6.306810 7.009146 38 H 10.311727 8.253894 8.534804 8.253649 8.805296 39 H 9.001755 7.131054 6.870049 7.025360 7.144815 40 H 7.110079 4.979937 4.552457 4.566403 4.737539 41 H 4.531176 3.894718 2.722396 3.780376 3.654318 42 H 5.438245 6.153162 5.413612 6.115855 6.037389 43 H 4.437424 5.042186 4.676268 5.095382 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183625 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739321 29 C 6.522916 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059179 8.501263 7.732618 10.104551 8.038560 33 H 5.474153 7.182682 7.017654 11.440444 8.010801 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801497 6.920575 42 H 7.580110 9.971401 9.579872 13.921218 10.586377 43 H 6.474587 8.684626 8.601609 13.555104 9.809005 44 H 3.044627 4.662554 4.599614 9.535448 5.744039 45 H 2.631740 3.929813 3.455186 7.854361 4.314530 46 H 2.745160 4.782415 4.140491 8.473121 5.014409 47 H 2.699095 4.526517 4.395805 9.382201 5.560864 48 H 3.427876 5.713623 5.374979 10.150550 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674505 27 C 8.706672 9.619016 9.369451 8.139130 7.046840 28 C 10.083659 11.000502 10.733000 9.484336 8.412931 29 C 10.820405 11.834001 11.694285 10.505177 9.356477 30 C 10.279621 11.387074 11.407705 10.316568 9.085729 31 C 8.923631 10.050472 10.126520 9.085023 7.826041 32 H 8.965777 9.529460 9.243796 8.345776 7.704961 33 H 8.978218 10.028560 10.214766 9.380432 8.252676 34 H 5.149291 6.027665 5.844189 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235146 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087141 8.705442 7.418703 6.423838 42 H 11.894966 12.899901 12.734420 11.525904 10.396918 43 H 10.990488 12.148153 12.253551 11.212376 9.951701 44 H 6.707961 7.877708 8.206678 7.445565 6.197733 45 H 5.310455 6.355985 6.568149 5.796723 4.630951 46 H 6.362748 7.338474 7.212628 6.061712 4.842006 47 H 6.749229 7.894674 8.044721 7.085099 5.784522 48 H 7.780708 8.868334 8.852750 7.736723 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138763 5.137783 5.713071 6.259853 6.255412 33 H 3.393759 4.307296 4.736923 4.448314 3.557862 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326230 9.154250 10.513606 11.135737 10.472754 38 H 10.034503 10.646464 12.028857 12.830295 12.335229 39 H 8.101120 8.172883 9.469775 10.584754 10.536190 40 H 5.845705 6.097755 7.445958 8.444784 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485264 5.324352 47 H 3.995958 4.611081 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717772 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388152 5.246156 0.000000 35 H 2.804243 7.004630 4.399276 3.488798 0.000000 36 H 7.763645 9.348670 8.016765 5.250613 5.199770 37 H 9.098677 9.414574 9.050773 5.696835 6.828815 38 H 10.984080 10.350762 10.832935 7.057669 8.936625 39 H 9.377401 8.350075 9.752921 4.963973 8.038073 40 H 7.067316 7.169738 7.724747 2.691104 5.585018 41 H 3.358320 5.064707 5.006569 3.154338 4.414027 42 H 3.376735 6.943454 5.222081 6.904325 5.947149 43 H 2.129379 6.934144 3.784982 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255550 46 H 4.353278 7.438487 6.391893 2.552957 3.054030 47 H 4.500952 8.579712 6.691629 3.837352 2.508586 48 H 3.199574 7.595340 5.774861 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844812 10.138286 7.348483 5.422757 42 H 10.993711 12.213741 13.900969 11.566769 9.466302 43 H 9.610302 11.099055 13.062629 11.485752 9.182464 44 H 5.522570 6.719428 8.685133 7.983178 5.777246 45 H 4.826436 5.503062 7.206560 6.318542 4.272301 46 H 5.800035 6.802178 8.358540 6.287297 3.970798 47 H 5.429692 6.936656 8.818351 7.499709 5.133035 48 H 6.718213 8.072419 9.857030 7.990503 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371531 6.436931 6.187931 4.651632 4.331887 47 H 4.720233 6.816443 6.074743 4.766736 4.906386 48 H 3.315816 5.104013 4.705299 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469047486 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070527284 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2824 1453. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000023 0.000005691 0.000002225 2 9 0.000002855 0.000004307 0.000002041 3 9 -0.000002781 -0.000002417 -0.000001226 4 8 -0.000000978 -0.000001339 -0.000000722 5 7 0.000004808 -0.000001307 0.000000124 6 7 0.000004796 -0.000003761 -0.000000842 7 7 0.000007435 -0.000003126 -0.000000166 8 7 -0.000001449 0.000001222 0.000000489 9 7 -0.000003650 -0.000007440 -0.000003329 10 6 0.000006076 -0.000004694 -0.000001164 11 6 0.000006442 -0.000000778 0.000000317 12 6 0.000003077 0.000000530 0.000000626 13 6 0.000000218 0.000000667 0.000000454 14 6 -0.000001087 0.000003206 0.000001024 15 6 -0.000004052 0.000003373 0.000000799 16 6 -0.000000814 0.000003158 0.000001236 17 6 -0.000000179 0.000003980 0.000001505 18 6 -0.000001043 0.000001757 0.000000394 19 6 -0.000003109 -0.000005966 -0.000002574 20 6 -0.000001658 -0.000000240 -0.000000338 21 6 -0.000000890 -0.000000020 -0.000000183 22 6 -0.000001485 -0.000001874 -0.000000846 23 6 -0.000002686 -0.000003973 -0.000001906 24 6 -0.000003403 -0.000004179 -0.000002131 25 6 -0.000002985 -0.000002312 -0.000001263 26 6 0.000000180 0.000000816 0.000000454 27 6 -0.000001121 -0.000000923 -0.000000629 28 6 -0.000001424 -0.000000661 -0.000000509 29 6 -0.000000029 0.000000969 0.000000451 30 6 0.000001445 0.000002739 0.000001120 31 6 0.000001303 0.000002796 0.000001092 32 1 0.000006560 -0.000006730 -0.000001791 33 1 0.000006812 0.000000919 0.000001184 34 1 -0.000001392 -0.000001199 -0.000000573 35 1 -0.000000147 0.000004798 0.000001796 36 1 0.000000107 0.000004867 0.000001869 37 1 0.000000157 0.000001517 0.000000624 38 1 -0.000000797 -0.000001736 -0.000000736 39 1 -0.000004412 -0.000005823 -0.000002785 40 1 -0.000003495 -0.000002508 -0.000001373 41 1 -0.000002308 -0.000002280 -0.000001139 42 1 -0.000000197 0.000001048 0.000000422 43 1 0.000002435 0.000004151 0.000001920 44 1 0.000004042 0.000002365 0.000001389 45 1 0.000003131 0.000000070 0.000000439 46 1 -0.000005037 0.000001771 0.000000079 47 1 -0.000005003 0.000005054 0.000001345 48 1 -0.000004245 0.000003518 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007440 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000248 RMS 0.000000060 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 31 DE= -3.18D-12 DEPred=-5.41D-12 R= 5.89D-01 Trust test= 5.89D-01 RLast= 6.40D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00141 0.00243 0.00334 0.00389 0.00689 Eigenvalues --- 0.00853 0.01130 0.01330 0.01681 0.01775 Eigenvalues --- 0.01832 0.01889 0.01936 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02234 0.02245 Eigenvalues --- 0.02246 0.02256 0.02263 0.02274 0.02282 Eigenvalues --- 0.02298 0.02308 0.02315 0.02321 0.02559 Eigenvalues --- 0.02628 0.02648 0.03576 0.03845 0.04675 Eigenvalues --- 0.04831 0.04968 0.05399 0.05460 0.05616 Eigenvalues --- 0.05697 0.05969 0.06021 0.06592 0.06902 Eigenvalues --- 0.07513 0.08312 0.08565 0.09618 0.12747 Eigenvalues --- 0.15552 0.15688 0.15813 0.15901 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16065 0.16099 0.16135 0.16403 0.16990 Eigenvalues --- 0.19111 0.19411 0.20640 0.22047 0.22246 Eigenvalues --- 0.22778 0.22981 0.23069 0.23590 0.23989 Eigenvalues --- 0.24142 0.24587 0.24943 0.24996 0.25101 Eigenvalues --- 0.25152 0.25540 0.25811 0.26166 0.26315 Eigenvalues --- 0.29444 0.30006 0.30531 0.31166 0.32736 Eigenvalues --- 0.33644 0.34309 0.34734 0.34953 0.35020 Eigenvalues --- 0.35086 0.35186 0.35342 0.35840 0.35949 Eigenvalues --- 0.35972 0.35993 0.36030 0.36069 0.36203 Eigenvalues --- 0.36398 0.36478 0.36604 0.37015 0.38491 Eigenvalues --- 0.39105 0.40146 0.41320 0.42254 0.42920 Eigenvalues --- 0.43278 0.44025 0.46113 0.46308 0.46861 Eigenvalues --- 0.47241 0.47585 0.47716 0.47934 0.48414 Eigenvalues --- 0.48860 0.49416 0.50181 0.52613 0.52791 Eigenvalues --- 0.53512 0.54073 0.54523 0.55918 0.60165 Eigenvalues --- 0.64011 0.67305 1.28617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-7.74737204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.24857 0.75143 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 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-3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.147415D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103188 6.706961 2 9 0 -1.697968 11.030858 3.033320 3 9 0 2.321140 9.169678 -0.074242 4 8 0 1.177308 8.315302 4.492339 5 7 0 1.079649 11.286665 4.980768 6 7 0 2.365452 11.070315 5.325501 7 7 0 2.158583 13.025055 4.211876 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577042 4.015016 12.028600 10 6 0 2.968310 12.140083 4.844108 11 6 0 0.977260 12.448359 4.315572 12 6 0 0.046918 10.313800 5.240856 13 6 0 0.063483 9.133608 4.239504 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262506 7.089585 3.487093 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170526 7.374862 8.072293 18 6 0 -0.877203 7.027843 7.795476 19 6 0 2.820724 4.525159 11.313077 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209369 6.270735 10.078594 22 6 0 0.686365 5.659831 10.934074 23 6 0 1.889804 5.153205 10.432561 24 6 0 2.181362 5.264844 9.070386 25 6 0 1.275702 5.875490 8.223218 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221332 9.171604 1.995009 28 6 0 1.317701 9.627940 0.693629 29 6 0 0.424062 10.533391 0.153381 30 6 0 -0.604301 11.000360 0.960184 31 6 0 -0.697942 10.542412 2.259043 32 1 0 4.029005 12.289433 4.960274 33 1 0 0.037494 12.824265 3.946808 34 1 0 0.991857 7.854065 5.328288 35 1 0 -2.085134 8.975082 4.125311 36 1 0 -2.727356 7.232232 8.982021 37 1 0 -1.127574 6.672520 10.482514 38 1 0 0.464489 5.577932 11.988013 39 1 0 3.110668 4.872310 8.683983 40 1 0 1.494896 5.956693 7.169176 41 1 0 1.937672 8.464719 2.381698 42 1 0 0.534551 10.864832 -0.868152 43 1 0 -1.328844 11.713580 0.596339 44 1 0 -0.907551 10.831520 5.209448 45 1 0 0.199144 9.921034 6.243299 46 1 0 -0.412085 6.452173 3.721662 47 1 0 -2.178036 6.518120 3.627609 48 1 0 -1.197674 7.387412 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382607 3.401933 5.619258 3.012822 0.000000 6 N 6.201975 4.665515 5.724649 3.113830 1.348680 7 N 7.487699 4.498755 5.767249 4.819059 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523556 9 N 9.328374 12.568327 13.214636 9.002578 10.430042 10 C 7.364383 5.126742 5.782068 4.237968 2.077026 11 C 6.297019 3.287905 5.641474 4.141669 1.342573 12 C 3.966843 2.903793 5.893332 2.414965 1.442444 13 C 3.993453 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752972 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243466 9.474305 4.990841 5.951753 18 C 2.538386 6.275024 8.760669 4.097473 5.467121 19 C 8.171588 11.458494 12.308215 7.974238 9.425891 20 C 3.975442 7.546959 9.488468 4.771023 6.242612 21 C 4.688198 8.631951 10.857597 6.108140 7.266976 22 C 6.059624 9.846568 11.669385 6.984877 8.201084 23 C 6.749036 10.107803 11.256599 6.767034 8.246073 24 C 6.283987 9.205558 9.944420 5.592132 7.362138 25 C 4.971896 7.896554 8.988462 4.458904 6.311317 26 C 5.204110 2.363733 3.615437 2.349629 2.869892 27 C 6.352220 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929592 30 C 6.833825 2.344127 3.602726 4.781191 4.368382 31 C 5.531206 1.355778 4.055056 3.669359 3.334896 32 H 8.283870 6.172146 6.164092 4.913742 3.115231 33 H 6.208952 2.657555 5.894056 4.682684 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132759 10.547839 6.047866 6.851404 37 H 4.410473 8.649333 11.383080 6.625210 7.512082 38 H 6.753044 10.705006 12.721862 8.011644 9.059223 39 H 7.106785 9.642650 9.787606 5.758642 7.680025 40 H 4.915173 7.283326 7.966998 3.581809 5.776691 41 H 6.501283 4.497505 2.583729 2.248395 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889392 43 H 7.269889 2.557583 4.499277 5.745250 5.020589 44 H 3.696823 2.323796 6.411204 3.345480 2.051442 45 H 3.624951 3.890335 6.706618 2.569249 2.057722 46 H 4.223796 4.805379 5.409643 2.567365 5.213725 47 H 3.538336 4.576948 6.401331 3.903326 5.931490 48 H 4.648433 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688059 0.000000 9 N 9.806973 12.012243 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862973 0.000000 11 C 2.201372 1.318656 5.760545 11.720535 2.082946 12 C 2.440303 3.587315 3.289160 9.910092 3.468032 13 C 3.198325 4.419679 2.953895 9.960677 4.224033 14 C 4.643581 5.818272 2.463264 10.008187 5.715102 15 C 5.691048 6.889046 3.133090 10.287446 6.726724 16 C 4.971774 6.463466 1.301534 8.865647 6.189100 17 C 6.463461 8.097448 2.300813 7.744383 7.715966 18 C 5.740834 7.617397 1.376349 6.843739 7.045108 19 C 8.882421 11.095661 6.465062 1.159412 9.992817 20 C 6.220464 8.289007 2.455742 5.377784 7.515795 21 C 7.228939 9.254534 3.729602 4.819513 8.482141 22 C 7.971748 10.079776 4.867797 3.501345 9.180883 23 C 7.830740 10.036691 5.070827 2.586423 9.011683 24 C 6.910973 9.155682 4.228669 3.501574 8.108614 25 C 6.047357 8.245399 2.849238 4.820629 7.316312 26 C 3.621371 4.165714 4.409969 11.310403 4.258621 27 C 4.000786 4.543349 5.167453 11.524440 4.470030 28 C 4.963110 4.962412 6.510140 12.848779 5.124632 29 C 5.550504 5.068366 7.178638 13.908677 5.572932 30 C 5.280182 4.722967 6.658394 13.740033 5.398832 31 C 4.366489 4.258733 5.336326 12.503065 4.761987 32 H 2.094528 2.144695 6.882990 10.891808 1.077439 33 H 3.224364 2.146997 6.088925 12.467824 3.140531 34 H 3.497290 5.417265 1.961385 8.143442 4.744549 35 H 5.063415 5.866763 3.314894 10.914416 6.005930 36 H 7.351035 8.954522 3.340553 7.705683 8.581953 37 H 7.624737 9.511804 4.075892 5.620153 8.857885 38 H 8.841323 10.899444 5.825719 3.483151 10.018299 39 H 7.088725 9.347377 4.861800 3.484095 8.221036 40 H 5.505101 7.690763 2.492031 5.632002 6.768397 41 H 3.954504 4.918843 4.919463 10.749423 4.542464 42 H 6.461869 5.754192 8.247112 14.916532 6.338719 43 H 6.035444 5.191746 7.413519 14.629839 6.057308 44 H 3.283754 3.899733 3.763640 10.633773 4.107080 45 H 2.618414 4.195357 2.695673 8.930899 3.814471 46 H 5.622655 7.074703 2.924638 9.531951 6.711131 47 H 6.651962 7.841417 3.442843 10.486329 7.718239 48 H 5.879925 6.795551 4.132813 11.228159 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054210 4.644508 4.772237 3.903890 4.682942 18 C 6.703041 4.263520 4.238404 3.656516 4.326019 19 C 10.730355 8.835963 8.881194 8.881433 9.192120 20 C 7.544413 5.242685 5.249833 4.912717 5.438193 21 C 8.531327 6.309974 6.508875 6.131033 6.725139 22 C 9.485426 7.381128 7.567851 7.321311 7.829421 23 C 9.563972 7.548627 7.585051 7.508322 7.869318 24 C 8.698334 6.686787 6.541419 6.558244 6.809044 25 C 7.652540 5.486619 5.287228 5.200079 5.508848 26 C 3.289618 2.527682 1.516853 2.516190 3.004268 27 C 4.022649 3.635847 2.525830 3.555054 3.567992 28 C 4.603165 4.771013 3.793503 4.696193 4.572106 29 C 4.614863 5.106158 4.334260 5.072568 5.081136 30 C 3.982043 4.384017 3.832055 4.406791 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702337 4.709074 5.898127 34 H 4.704609 2.636447 1.919520 2.479563 3.009416 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918832 5.584709 5.821982 4.936895 5.688618 37 H 8.707572 6.489479 6.815478 6.306813 7.009142 38 H 10.311743 8.253905 8.534812 8.253651 8.805297 39 H 9.001720 7.131025 6.870036 7.025360 7.144833 40 H 7.110044 4.979904 4.552440 4.566403 4.737557 41 H 4.531186 3.894719 2.722396 3.780376 3.654316 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437421 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071582 8.466922 7.874919 11.877295 8.739323 29 C 6.522917 8.911641 8.507865 12.898901 9.517924 30 C 5.829157 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426455 7.714713 32 H 7.059184 8.501285 7.732631 10.104553 8.038571 33 H 5.474153 7.182686 7.017652 11.440431 8.010795 34 H 2.470419 4.214245 3.203599 7.088305 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032635 2.677026 4.580286 2.144395 41 H 4.847976 7.102671 6.268742 9.801502 6.920579 42 H 7.580111 9.971403 9.579874 13.921220 10.586379 43 H 6.474587 8.684629 8.601609 13.555101 9.809004 44 H 3.044626 4.662560 4.599611 9.535434 5.744032 45 H 2.631745 3.929828 3.455189 7.854349 4.314527 46 H 2.745161 4.782411 4.140494 8.473135 5.014416 47 H 2.699094 4.526509 4.395805 9.382212 5.560869 48 H 3.427876 5.713619 5.374980 10.150561 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015544 9.053891 8.999618 7.885102 6.674499 27 C 8.706680 9.619024 9.369454 8.139127 7.046836 28 C 10.083667 11.000509 10.733003 9.484334 8.412928 29 C 10.820411 11.834007 11.694286 10.505173 9.356473 30 C 10.279627 11.387079 11.407704 10.316562 9.085723 31 C 8.923637 10.050476 10.126519 9.085016 7.826034 32 H 8.965809 9.529489 9.243801 8.345757 7.704943 33 H 8.978223 10.028561 10.214755 9.380409 8.252655 34 H 5.149299 6.027672 5.844190 4.703433 3.517946 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286468 9.087150 8.705447 7.418702 6.423835 42 H 11.894973 12.899907 12.734422 11.525901 10.396914 43 H 10.990492 12.148156 12.253549 11.212369 9.951694 44 H 6.707965 7.877708 8.206666 7.445543 6.197712 45 H 5.310466 6.355990 6.568138 5.796699 4.630927 46 H 6.362750 7.338480 7.212640 6.061730 4.842023 47 H 6.749226 7.894675 8.044731 7.085117 5.784539 48 H 7.780710 8.868338 8.852759 7.736737 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138752 5.137771 5.713053 6.259833 6.255394 33 H 3.393770 4.307311 4.736940 4.448329 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234993 8.256611 9.528869 9.938509 9.113508 37 H 8.326242 9.154262 10.513617 11.135748 10.472764 38 H 10.034512 10.646474 12.028868 12.830304 12.335236 39 H 8.101109 8.172876 9.469769 10.584747 10.536180 40 H 5.845692 6.097745 7.445950 8.444775 8.270235 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360044 3.611743 4.716635 5.485263 5.324351 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416209 5.388153 5.246160 0.000000 35 H 2.804243 7.004626 4.399276 3.488798 0.000000 36 H 7.763649 9.348697 8.016770 5.250617 5.199770 37 H 9.098688 9.414624 9.050790 5.696848 6.828817 38 H 10.984087 10.350804 10.832943 7.057679 8.936626 39 H 9.377389 8.350034 9.752888 4.963961 8.038072 40 H 7.067302 7.169697 7.724715 2.691085 5.585016 41 H 3.358320 5.064699 5.006585 3.154339 4.414026 42 H 3.376735 6.943432 5.222096 6.904326 5.947148 43 H 2.129379 6.934124 3.784989 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705233 2.395413 3.255553 46 H 4.353277 7.438484 6.391899 2.552959 3.054030 47 H 4.500953 8.579709 6.691632 3.837353 2.508586 48 H 3.199574 7.595333 5.774868 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175926 8.844825 10.138298 7.348478 5.422747 42 H 10.993713 12.213752 13.900978 11.566762 9.466294 43 H 9.610305 11.099065 13.062635 11.485740 9.182453 44 H 5.522578 6.719443 8.685138 7.983149 5.777216 45 H 4.826454 5.503087 7.206572 6.318507 4.272262 46 H 5.800030 6.802176 8.358543 6.287320 3.970822 47 H 5.429681 6.936644 8.818347 7.499733 5.133062 48 H 6.718207 8.072417 9.857032 7.990520 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371528 6.436930 6.187931 4.651631 4.331888 47 H 4.720231 6.816443 6.074745 4.766735 4.906388 48 H 3.315815 5.104013 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468572842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070052638 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 -0.000007 0.000008 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1995. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1995. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3088 784. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000126 0.000005688 0.000002206 2 9 0.000002902 0.000004290 0.000002001 3 9 -0.000002732 -0.000002423 -0.000001277 4 8 -0.000001071 -0.000001340 -0.000000643 5 7 0.000004765 -0.000001244 0.000000080 6 7 0.000004573 -0.000003716 -0.000000849 7 7 0.000007414 -0.000003067 -0.000000268 8 7 -0.000001445 0.000001263 0.000000295 9 7 -0.000003660 -0.000007444 -0.000003338 10 6 0.000006241 -0.000004716 -0.000001088 11 6 0.000006405 -0.000000975 0.000000426 12 6 0.000003164 0.000000588 0.000000605 13 6 0.000000247 0.000000779 0.000000316 14 6 -0.000001129 0.000003183 0.000001095 15 6 -0.000004049 0.000003386 0.000000809 16 6 -0.000000927 0.000003177 0.000001101 17 6 -0.000000254 0.000004034 0.000001519 18 6 -0.000001108 0.000001699 0.000000565 19 6 -0.000003133 -0.000005950 -0.000002598 20 6 -0.000001629 -0.000000241 -0.000000292 21 6 -0.000000866 -0.000000027 -0.000000139 22 6 -0.000001425 -0.000001857 -0.000000881 23 6 -0.000002712 -0.000003965 -0.000001889 24 6 -0.000003432 -0.000004219 -0.000002092 25 6 -0.000002935 -0.000002352 -0.000001265 26 6 0.000000157 0.000000863 0.000000335 27 6 -0.000001290 -0.000000849 -0.000000459 28 6 -0.000001351 -0.000000747 -0.000000441 29 6 -0.000000072 0.000001035 0.000000374 30 6 0.000001346 0.000002746 0.000001248 31 6 0.000001461 0.000002608 0.000001199 32 1 0.000006589 -0.000006699 -0.000001776 33 1 0.000006860 0.000000893 0.000001175 34 1 -0.000001330 -0.000001177 -0.000000622 35 1 -0.000000115 0.000004755 0.000001824 36 1 0.000000125 0.000004857 0.000001887 37 1 0.000000166 0.000001571 0.000000625 38 1 -0.000000779 -0.000001705 -0.000000745 39 1 -0.000004434 -0.000005855 -0.000002793 40 1 -0.000003517 -0.000002531 -0.000001402 41 1 -0.000002295 -0.000002262 -0.000001160 42 1 -0.000000184 0.000001056 0.000000379 43 1 0.000002423 0.000004159 0.000001896 44 1 0.000004076 0.000002343 0.000001404 45 1 0.000003129 0.000000072 0.000000412 46 1 -0.000005055 0.000001767 0.000000065 47 1 -0.000005001 0.000005046 0.000001336 48 1 -0.000004242 0.000003502 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000087 RMS 0.000000013 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 DE= -7.96D-11 DEPred=-2.15D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 4.81D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00199 0.00239 0.00304 0.00351 0.00689 Eigenvalues --- 0.00850 0.01122 0.01322 0.01681 0.01767 Eigenvalues --- 0.01830 0.01884 0.01936 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02234 0.02243 Eigenvalues --- 0.02246 0.02256 0.02263 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02315 0.02322 0.02560 Eigenvalues --- 0.02615 0.02644 0.03577 0.03815 0.04675 Eigenvalues --- 0.04823 0.04970 0.05398 0.05450 0.05615 Eigenvalues --- 0.05697 0.05967 0.06003 0.06577 0.06860 Eigenvalues --- 0.07484 0.08258 0.08530 0.09618 0.12736 Eigenvalues --- 0.15469 0.15700 0.15784 0.15900 0.15979 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16015 Eigenvalues --- 0.16065 0.16086 0.16135 0.16389 0.16998 Eigenvalues --- 0.19118 0.19395 0.20653 0.22049 0.22245 Eigenvalues --- 0.22742 0.22952 0.23068 0.23586 0.23997 Eigenvalues --- 0.24169 0.24595 0.24944 0.24993 0.25106 Eigenvalues --- 0.25150 0.25549 0.25795 0.26150 0.26269 Eigenvalues --- 0.29397 0.30009 0.30461 0.31165 0.32732 Eigenvalues --- 0.33635 0.34323 0.34722 0.34950 0.35019 Eigenvalues --- 0.35083 0.35170 0.35341 0.35839 0.35949 Eigenvalues --- 0.35973 0.35992 0.36026 0.36070 0.36194 Eigenvalues --- 0.36400 0.36478 0.36593 0.37026 0.38482 Eigenvalues --- 0.39144 0.40114 0.41282 0.42258 0.42921 Eigenvalues --- 0.43289 0.43955 0.46109 0.46300 0.46832 Eigenvalues --- 0.47227 0.47588 0.47686 0.47948 0.48395 Eigenvalues --- 0.48861 0.49371 0.50176 0.52565 0.52769 Eigenvalues --- 0.53475 0.54062 0.54525 0.55931 0.60163 Eigenvalues --- 0.63968 0.67380 1.28585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.76177140D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99013462D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24372 D6 -0.85111 0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-2.177123D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103199 6.706965 2 9 0 -1.697973 11.030852 3.033313 3 9 0 2.321149 9.169683 -0.074237 4 8 0 1.177310 8.315308 4.492343 5 7 0 1.079641 11.286669 4.980770 6 7 0 2.365442 11.070325 5.325514 7 7 0 2.158575 13.025059 4.211880 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577039 4.015000 12.028592 10 6 0 2.968300 12.140093 4.844121 11 6 0 0.977254 12.448360 4.315568 12 6 0 0.046911 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258128 8.319258 4.395880 15 6 0 -1.262498 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170520 7.374874 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525147 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209357 6.270755 10.078596 22 6 0 0.686376 5.659847 10.934076 23 6 0 1.889803 5.153198 10.432557 24 6 0 2.181351 5.264817 9.070378 25 6 0 1.275691 5.875467 8.223211 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221336 9.171607 1.995012 28 6 0 1.317706 9.627942 0.693631 29 6 0 0.424065 10.533389 0.153381 30 6 0 -0.604301 11.000355 0.960180 31 6 0 -0.697944 10.542408 2.259040 32 1 0 4.028994 12.289447 4.960295 33 1 0 0.037489 12.824262 3.946796 34 1 0 0.991858 7.854069 5.328291 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727348 7.232249 8.982027 37 1 0 -1.127551 6.672558 10.482521 38 1 0 0.464509 5.577963 11.988017 39 1 0 3.110647 4.872265 8.683971 40 1 0 1.494877 5.956656 7.169166 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534555 10.864829 -0.868153 43 1 0 -1.328847 11.713571 0.596333 44 1 0 -0.907559 10.831520 5.209442 45 1 0 0.199134 9.921038 6.243299 46 1 0 -0.412076 6.452172 3.721666 47 1 0 -2.178027 6.518113 3.627608 48 1 0 -1.197664 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382593 3.401936 5.619259 3.012820 0.000000 6 N 6.201959 4.665521 5.724657 3.113832 1.348680 7 N 7.487686 4.498760 5.767248 4.819055 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523559 9 N 9.328373 12.568332 13.214631 9.002578 10.430051 10 C 7.364368 5.126748 5.782074 4.237967 2.077026 11 C 6.297007 3.287909 5.641468 4.141665 1.342573 12 C 3.966830 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752980 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301182 17 C 1.711870 6.243463 9.474304 4.990837 5.951741 18 C 2.538386 6.275024 8.760667 4.097471 5.467118 19 C 8.171588 11.458498 12.308210 7.974237 9.425899 20 C 3.975442 7.546960 9.488465 4.771021 6.242612 21 C 4.688198 8.631947 10.857590 6.108132 7.266962 22 C 6.059624 9.846566 11.669377 6.984870 8.201075 23 C 6.749036 10.107807 11.256594 6.767033 8.246079 24 C 6.283986 9.205567 9.944420 5.592138 7.362157 25 C 4.971895 7.896563 8.988463 4.458910 6.311336 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740920 3.611721 2.347430 4.930907 4.929595 30 C 6.833822 2.344127 3.602726 4.781191 4.368385 31 C 5.531202 1.355778 4.055056 3.669359 3.334899 32 H 8.283854 6.172153 6.164103 4.913742 3.115231 33 H 6.208943 2.657555 5.894044 4.682679 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132755 10.547837 6.047862 6.851390 37 H 4.410474 8.649323 11.383070 6.625198 7.512055 38 H 6.753045 10.705001 12.721852 8.011634 9.059207 39 H 7.106784 9.642663 9.787610 5.758653 7.680056 40 H 4.915171 7.283340 7.967004 3.581826 5.776724 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889395 43 H 7.269886 2.557583 4.499277 5.745250 5.020593 44 H 3.696811 2.323795 6.411203 3.345480 2.051443 45 H 3.624935 3.890335 6.706619 2.569250 2.057722 46 H 4.223802 4.805379 5.409646 2.567366 5.213725 47 H 3.538348 4.576947 6.401332 3.903327 5.931490 48 H 4.648439 3.724850 4.678740 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688061 0.000000 9 N 9.806979 12.012252 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862979 0.000000 11 C 2.201372 1.318656 5.760548 11.720545 2.082946 12 C 2.440303 3.587315 3.289164 9.910101 3.468032 13 C 3.198328 4.419679 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463264 10.008185 5.715103 15 C 5.691051 6.889046 3.133086 10.287437 6.726726 16 C 4.971771 6.463464 1.301534 8.865646 6.189097 17 C 6.463445 8.097437 2.300813 7.744383 7.715951 18 C 5.740826 7.617393 1.376349 6.843739 7.045100 19 C 8.882425 11.095669 6.465061 1.159412 9.992821 20 C 6.220460 8.289006 2.455742 5.377784 7.515791 21 C 7.228918 9.254518 3.729601 4.819513 8.482120 22 C 7.971731 10.079764 4.867796 3.501345 9.180866 23 C 7.830742 10.036696 5.070826 2.586424 9.011685 24 C 6.910992 9.155702 4.228669 3.501574 8.108634 25 C 6.047375 8.245419 2.849238 4.820629 7.316331 26 C 3.621378 4.165715 4.409970 11.310403 4.258626 27 C 4.000793 4.543348 5.167453 11.524438 4.470035 28 C 4.963119 4.962412 6.510139 12.848776 5.124639 29 C 5.550514 5.068369 7.178638 13.908676 5.572941 30 C 5.280190 4.722972 6.658394 13.740034 5.398841 31 C 4.366496 4.258737 5.336327 12.503067 4.761994 32 H 2.094528 2.144695 6.882989 10.891811 1.077439 33 H 3.224364 2.146997 6.088929 12.467836 3.140531 34 H 3.497291 5.417264 1.961385 8.143442 4.744549 35 H 5.063417 5.866765 3.314894 10.914416 6.005932 36 H 7.351015 8.954507 3.340553 7.705683 8.581934 37 H 7.624701 9.511773 4.075890 5.620154 8.857848 38 H 8.841297 10.899423 5.825717 3.483151 10.018272 39 H 7.088760 9.347411 4.861800 3.484095 8.221072 40 H 5.505138 7.690798 2.492032 5.632002 6.768434 41 H 3.954510 4.918840 4.919462 10.749419 4.542467 42 H 6.461879 5.754195 8.247112 14.916530 6.338729 43 H 6.035452 5.191752 7.413520 14.629841 6.057317 44 H 3.283754 3.899734 3.763646 10.633784 4.107080 45 H 2.618412 4.195357 2.695677 8.930910 3.814470 46 H 5.622657 7.074702 2.924631 9.531939 6.711132 47 H 6.651964 7.841418 3.442838 10.486319 7.718240 48 H 5.879929 6.795551 4.132809 11.228150 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499647 2.477763 17 C 7.054201 4.644499 4.772233 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656515 4.326018 19 C 10.730364 8.835970 8.881195 8.881431 9.192112 20 C 7.544415 5.242687 5.249833 4.912717 5.438189 21 C 8.531316 6.309965 6.508869 6.131032 6.725139 22 C 9.485418 7.381124 7.567847 7.321309 7.829418 23 C 9.563979 7.548634 7.585052 7.508320 7.869310 24 C 8.698354 6.686803 6.541426 6.558243 6.809032 25 C 7.652559 5.486636 5.287235 5.200078 5.508837 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022644 3.635847 2.525830 3.555055 3.567993 28 C 4.603161 4.771013 3.793503 4.696193 4.572107 29 C 4.614860 5.106159 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702333 4.709073 5.898124 34 H 4.704607 2.636449 1.919521 2.479562 3.009414 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918821 5.584698 5.821977 4.936895 5.688623 37 H 8.707548 6.489460 6.815466 6.306811 7.009145 38 H 10.311728 8.253894 8.534805 8.253649 8.805296 39 H 9.001751 7.131050 6.870047 7.025360 7.144818 40 H 7.110076 4.979932 4.552455 4.566404 4.737541 41 H 4.531180 3.894719 2.722396 3.780376 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037389 43 H 4.437423 5.042186 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183626 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530311 10.534412 7.363122 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059180 8.501268 7.732622 10.104555 8.038564 33 H 5.474153 7.182680 7.017652 11.440442 8.010799 34 H 2.470418 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847976 7.102670 6.268740 9.801498 6.920576 42 H 7.580110 9.971401 9.579873 13.921218 10.586378 43 H 6.474587 8.684626 8.601609 13.555103 9.809005 44 H 3.044626 4.662554 4.599612 9.535445 5.744037 45 H 2.631741 3.929815 3.455186 7.854359 4.314529 46 H 2.745161 4.782415 4.140492 8.473124 5.014410 47 H 2.699095 4.526516 4.395805 9.382203 5.560865 48 H 3.427876 5.713623 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885108 6.674505 27 C 8.706674 9.619018 9.369452 8.139130 7.046840 28 C 10.083660 11.000503 10.733001 9.484336 8.412931 29 C 10.820406 11.834002 11.694285 10.505177 9.356477 30 C 10.279622 11.387075 11.407705 10.316568 9.085729 31 C 8.923632 10.050472 10.126520 9.085022 7.826040 32 H 8.965784 9.529467 9.243800 8.345777 7.704961 33 H 8.978216 10.028558 10.214764 9.380429 8.252674 34 H 5.149292 6.027666 5.844189 4.703439 3.517952 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705444 7.418703 6.423838 42 H 11.894967 12.899902 12.734420 11.525904 10.396918 43 H 10.990488 12.148153 12.253551 11.212375 9.951700 44 H 6.707960 7.877707 8.206675 7.445561 6.197729 45 H 5.310456 6.355985 6.568147 5.796719 4.630947 46 H 6.362748 7.338476 7.212630 6.061715 4.842009 47 H 6.749229 7.894675 8.044723 7.085102 5.784525 48 H 7.780708 8.868335 8.852752 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138759 5.137778 5.713064 6.259846 6.255406 33 H 3.393763 4.307301 4.736929 4.448319 3.557866 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326231 9.154251 10.513607 11.135738 10.472755 38 H 10.034504 10.646465 12.028858 12.830296 12.335230 39 H 8.101119 8.172883 9.469775 10.584754 10.536189 40 H 5.845704 6.097754 7.445958 8.444784 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448144 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931934 4.152748 0.000000 34 H 4.416209 5.388153 5.246158 0.000000 35 H 2.804243 7.004628 4.399276 3.488797 0.000000 36 H 7.763645 9.348675 8.016763 5.250613 5.199770 37 H 9.098678 9.414583 9.050772 5.696837 6.828815 38 H 10.984080 10.350771 10.832933 7.057671 8.936625 39 H 9.377400 8.350073 9.752917 4.963972 8.038073 40 H 7.067314 7.169735 7.724744 2.691102 5.585018 41 H 3.358320 5.064704 5.006575 3.154339 4.414026 42 H 3.376735 6.943445 5.222086 6.904325 5.947149 43 H 2.129379 6.934136 3.784985 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395415 3.255551 46 H 4.353278 7.438487 6.391896 2.552957 3.054030 47 H 4.500953 8.579711 6.691630 3.837351 2.508586 48 H 3.199574 7.595338 5.774864 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844814 10.138288 7.348483 5.422756 42 H 10.993711 12.213743 13.900970 11.566768 9.466302 43 H 9.610302 11.099055 13.062629 11.485750 9.182463 44 H 5.522570 6.719428 8.685132 7.983173 5.777242 45 H 4.826439 5.503064 7.206561 6.318536 4.272295 46 H 5.800034 6.802178 8.358541 6.287301 3.970801 47 H 5.429691 6.936654 8.818351 7.499713 5.133039 48 H 6.718212 8.072419 9.857030 7.990505 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371530 6.436932 6.187932 4.651631 4.331887 47 H 4.720233 6.816443 6.074744 4.766735 4.906386 48 H 3.315816 5.104014 4.705299 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469119534 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070599325 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3430. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3462 23. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000067 0.000005676 0.000002211 2 9 0.000002891 0.000004293 0.000002020 3 9 -0.000002754 -0.000002423 -0.000001257 4 8 -0.000001023 -0.000001343 -0.000000687 5 7 0.000004782 -0.000001276 0.000000110 6 7 0.000004666 -0.000003749 -0.000000903 7 7 0.000007438 -0.000003098 -0.000000284 8 7 -0.000001457 0.000001267 0.000000344 9 7 -0.000003593 -0.000007481 -0.000003274 10 6 0.000006165 -0.000004687 -0.000001050 11 6 0.000006406 -0.000000897 0.000000418 12 6 0.000003114 0.000000575 0.000000617 13 6 0.000000215 0.000000738 0.000000373 14 6 -0.000001106 0.000003196 0.000001063 15 6 -0.000004051 0.000003380 0.000000805 16 6 -0.000000865 0.000003175 0.000001169 17 6 -0.000000247 0.000004010 0.000001512 18 6 -0.000001088 0.000001737 0.000000489 19 6 -0.000003390 -0.000005778 -0.000002839 20 6 -0.000001637 -0.000000245 -0.000000324 21 6 -0.000000865 -0.000000050 -0.000000083 22 6 -0.000001302 -0.000001945 -0.000000911 23 6 -0.000002614 -0.000004022 -0.000001823 24 6 -0.000003434 -0.000004211 -0.000001930 25 6 -0.000002895 -0.000002361 -0.000001258 26 6 0.000000166 0.000000841 0.000000393 27 6 -0.000001219 -0.000000883 -0.000000533 28 6 -0.000001392 -0.000000701 -0.000000474 29 6 -0.000000045 0.000000999 0.000000412 30 6 0.000001396 0.000002743 0.000001191 31 6 0.000001384 0.000002689 0.000001151 32 1 0.000006582 -0.000006713 -0.000001791 33 1 0.000006843 0.000000911 0.000001186 34 1 -0.000001346 -0.000001202 -0.000000587 35 1 -0.000000128 0.000004772 0.000001812 36 1 0.000000112 0.000004856 0.000001885 37 1 0.000000139 0.000001540 0.000000620 38 1 -0.000000807 -0.000001718 -0.000000779 39 1 -0.000004450 -0.000005810 -0.000002798 40 1 -0.000003506 -0.000002504 -0.000001405 41 1 -0.000002305 -0.000002272 -0.000001150 42 1 -0.000000191 0.000001052 0.000000398 43 1 0.000002428 0.000004159 0.000001907 44 1 0.000004073 0.000002351 0.000001399 45 1 0.000003133 0.000000080 0.000000417 46 1 -0.000005048 0.000001770 0.000000070 47 1 -0.000005000 0.000005049 0.000001339 48 1 -0.000004243 0.000003510 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002795 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 0.000000041 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 33 DE= 1.15D-10 DEPred=-2.18D-12 R=-5.26D+01 Trust test=-5.26D+01 RLast= 3.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00156 0.00242 0.00329 0.00373 0.00687 Eigenvalues --- 0.00851 0.01128 0.01326 0.01681 0.01775 Eigenvalues --- 0.01832 0.01887 0.01936 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02235 0.02244 Eigenvalues --- 0.02246 0.02256 0.02263 0.02273 0.02282 Eigenvalues --- 0.02297 0.02308 0.02315 0.02321 0.02561 Eigenvalues --- 0.02621 0.02645 0.03580 0.03841 0.04679 Eigenvalues --- 0.04831 0.04969 0.05397 0.05453 0.05615 Eigenvalues --- 0.05697 0.05966 0.06005 0.06589 0.06896 Eigenvalues --- 0.07509 0.08308 0.08554 0.09616 0.12744 Eigenvalues --- 0.15549 0.15692 0.15767 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16068 0.16089 0.16137 0.16399 0.17002 Eigenvalues --- 0.19123 0.19407 0.20611 0.22049 0.22240 Eigenvalues --- 0.22783 0.22957 0.23072 0.23589 0.23991 Eigenvalues --- 0.24139 0.24592 0.24946 0.24997 0.25104 Eigenvalues --- 0.25145 0.25561 0.25810 0.26188 0.26314 Eigenvalues --- 0.29453 0.30011 0.30483 0.31187 0.32727 Eigenvalues --- 0.33662 0.34296 0.34737 0.34954 0.35017 Eigenvalues --- 0.35084 0.35188 0.35347 0.35841 0.35949 Eigenvalues --- 0.35971 0.35993 0.36028 0.36074 0.36201 Eigenvalues --- 0.36399 0.36479 0.36594 0.37023 0.38488 Eigenvalues --- 0.39120 0.40128 0.41300 0.42250 0.42921 Eigenvalues --- 0.43282 0.43979 0.46115 0.46308 0.46855 Eigenvalues --- 0.47235 0.47590 0.47664 0.47947 0.48422 Eigenvalues --- 0.48861 0.49396 0.50189 0.52558 0.52747 Eigenvalues --- 0.53496 0.54067 0.54530 0.55901 0.60166 Eigenvalues --- 0.63936 0.67302 1.28629 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.13468753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.56115801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000314 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.960072D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902602 8.103148 6.706947 2 9 0 -1.697949 11.030877 3.033343 3 9 0 2.321116 9.169670 -0.074258 4 8 0 1.177304 8.315276 4.492324 5 7 0 1.079674 11.286648 4.980760 6 7 0 2.365487 11.070279 5.325443 7 7 0 2.158596 13.025046 4.211871 8 7 0 -0.480507 7.326307 6.511779 9 7 0 3.577049 4.015070 12.028629 10 6 0 2.968337 12.140053 4.844054 11 6 0 0.977271 12.448358 4.315594 12 6 0 0.046943 10.313786 5.240861 13 6 0 0.063487 9.133598 4.239503 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262530 7.089596 3.487086 16 6 0 -1.427901 7.895377 5.824324 17 6 0 -2.170544 7.374822 8.072279 18 6 0 -0.877211 7.027830 7.795474 19 6 0 2.820729 4.525200 11.313100 20 6 0 0.069093 6.385311 8.712492 21 6 0 -0.209404 6.270686 10.078587 22 6 0 0.686333 5.659795 10.934074 23 6 0 1.889805 5.153231 10.432578 24 6 0 2.181393 5.264917 9.070413 25 6 0 1.275728 5.875549 8.223238 26 6 0 0.192755 9.629652 2.811896 27 6 0 1.221321 9.171595 1.995000 28 6 0 1.317687 9.627939 0.693622 29 6 0 0.424056 10.533405 0.153388 30 6 0 -0.604295 11.000381 0.960200 31 6 0 -0.697934 10.542425 2.259057 32 1 0 4.029038 12.289391 4.960185 33 1 0 0.037496 12.824282 3.946872 34 1 0 0.991856 7.854046 5.328279 35 1 0 -2.085133 8.975098 4.125321 36 1 0 -2.727381 7.232175 8.982000 37 1 0 -1.127635 6.672422 10.482495 38 1 0 0.464433 5.577859 11.988004 39 1 0 3.110724 4.872431 8.684023 40 1 0 1.494947 5.956788 7.169204 41 1 0 1.937655 8.464698 2.381679 42 1 0 0.534542 10.864852 -0.868144 43 1 0 -1.328832 11.713612 0.596365 44 1 0 -0.907524 10.831511 5.209468 45 1 0 0.199181 9.921015 6.243300 46 1 0 -0.412114 6.452173 3.721646 47 1 0 -2.178064 6.518140 3.627605 48 1 0 -1.197701 7.387429 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849551 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647061 4.215470 4.784555 0.000000 5 N 5.382649 3.401917 5.619251 3.012831 0.000000 6 N 6.202030 4.665489 5.724600 3.113825 1.348680 7 N 7.487737 4.498731 5.767256 4.819079 2.185702 8 N 2.551101 5.225468 7.390734 2.793670 4.523547 9 N 9.328374 12.568306 13.214657 9.002580 10.430014 10 C 7.364434 5.126711 5.782029 4.237975 2.077026 11 C 6.297050 3.287891 5.641500 4.141692 1.342573 12 C 3.966881 2.903791 5.893331 2.414967 1.442444 13 C 3.993468 2.856071 4.868955 1.405047 2.493536 14 C 2.844643 3.066397 5.789333 2.437350 3.822668 15 C 3.752949 3.991136 5.463735 2.909567 5.033113 16 C 1.731166 4.206406 7.104380 2.955948 4.301192 17 C 1.711870 6.243473 9.474310 4.990853 5.951789 18 C 2.538386 6.275020 8.760676 4.097480 5.467133 19 C 8.171589 11.458475 12.308234 7.974240 9.425867 20 C 3.975443 7.546950 9.488479 4.771028 6.242612 21 C 4.688196 8.631954 10.857619 6.108161 7.267010 22 C 6.059622 9.846566 11.669409 6.984896 8.201105 23 C 6.749037 10.107787 11.256616 6.767037 8.246055 24 C 6.283989 9.205530 9.944427 5.592118 7.362084 25 C 4.971898 7.896528 8.988465 4.458887 6.311267 26 C 5.204121 2.363733 3.615437 2.349629 2.869884 27 C 6.352225 3.613478 2.343370 2.640425 3.661732 28 C 7.503059 4.066521 1.344068 4.021558 4.602990 29 C 7.740926 3.611721 2.347431 4.930907 4.929578 30 C 6.833833 2.344127 3.602726 4.781191 4.368364 31 C 5.531217 1.355778 4.055056 3.669358 3.334880 32 H 8.283926 6.172111 6.164031 4.913743 3.115231 33 H 6.208970 2.657557 5.894115 4.682715 2.125883 34 H 4.138790 4.753318 5.717097 0.972596 3.451266 35 H 2.844880 2.359778 6.090103 3.348663 4.011364 36 H 2.442368 7.132768 10.547844 6.047880 6.851448 37 H 4.410470 8.649350 11.383109 6.625244 7.512149 38 H 6.753042 10.705011 12.721892 8.011670 9.059264 39 H 7.106788 9.642612 9.787605 5.758614 7.679941 40 H 4.915178 7.283289 7.966988 3.581766 5.776603 41 H 6.501288 4.497505 2.583729 2.248396 3.931254 42 H 8.764871 4.498131 2.587613 5.970602 5.889377 43 H 7.269898 2.557584 4.499278 5.745250 5.020570 44 H 3.696856 2.323798 6.411208 3.345480 2.051442 45 H 3.625006 3.890336 6.706614 2.569249 2.057724 46 H 4.223774 4.805378 5.409641 2.567362 5.213727 47 H 3.538298 4.576948 6.401330 3.903324 5.931489 48 H 4.648411 3.724850 4.678738 3.271835 5.180257 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688054 0.000000 9 N 9.806966 12.012219 7.606819 0.000000 10 C 1.318931 1.355931 6.152071 10.862965 0.000000 11 C 2.201372 1.318656 5.760534 11.720500 2.082946 12 C 2.440303 3.587315 3.289144 9.910060 3.468032 13 C 3.198312 4.419685 2.953890 9.960670 4.224027 14 C 4.643575 5.818271 2.463266 10.008192 5.715097 15 C 5.691036 6.889048 3.133106 10.287477 6.726716 16 C 4.971788 6.463472 1.301534 8.865648 6.189112 17 C 6.463520 8.097484 2.300813 7.744383 7.716020 18 C 5.740866 7.617410 1.376349 6.843740 7.045136 19 C 8.882418 11.095642 6.465063 1.159412 9.992814 20 C 6.220487 8.289011 2.455743 5.377785 7.515816 21 C 7.229006 9.254575 3.729605 4.819513 8.482207 22 C 7.971802 10.079806 4.867799 3.501345 9.180938 23 C 7.830744 10.036678 5.070829 2.586423 9.011687 24 C 6.910927 9.155630 4.228670 3.501574 8.108568 25 C 6.047314 8.245352 2.849237 4.820629 7.316271 26 C 3.621338 4.165713 4.409967 11.310400 4.258595 27 C 4.000745 4.543357 5.167455 11.524449 4.470002 28 C 4.963062 4.962412 6.510142 12.848790 5.124592 29 C 5.550454 5.068352 7.178638 13.908682 5.572883 30 C 5.280136 4.722944 6.658391 13.740027 5.398784 31 C 4.366451 4.258715 5.336322 12.503055 4.761950 32 H 2.094528 2.144695 6.882996 10.891813 1.077439 33 H 3.224365 2.146996 6.088908 12.467777 3.140531 34 H 3.497288 5.417277 1.961386 8.143443 4.744555 35 H 5.063407 5.866754 3.314892 10.914415 6.005920 36 H 7.351106 8.954566 3.340553 7.705684 8.582020 37 H 7.624844 9.511881 4.075897 5.620152 8.857991 38 H 8.841403 10.899497 5.825722 3.483151 10.018381 39 H 7.088636 9.347290 4.861799 3.484096 8.220947 40 H 5.505005 7.690678 2.492029 5.632001 6.768306 41 H 3.954471 4.918861 4.919467 10.749440 4.542448 42 H 6.461816 5.754176 8.247113 14.916538 6.338667 43 H 6.035399 5.191714 7.413516 14.629829 6.057258 44 H 3.283757 3.899729 3.763616 10.633731 4.107080 45 H 2.618425 4.195357 2.695657 8.930858 3.814478 46 H 5.622645 7.074711 2.924659 9.531992 6.711127 47 H 6.651954 7.841417 3.442862 10.486368 7.718232 48 H 5.879904 6.795549 4.132827 11.228192 6.761110 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439248 1.547849 0.000000 14 C 4.696051 2.528899 1.560216 0.000000 15 C 5.866811 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892110 2.503814 1.499648 2.477763 17 C 7.054232 4.644534 4.772249 3.903889 4.682930 18 C 6.703044 4.263522 4.238407 3.656517 4.326024 19 C 10.730324 8.835933 8.881187 8.881438 9.192149 20 C 7.544405 5.242674 5.249833 4.912720 5.438207 21 C 8.531349 6.309989 6.508889 6.131038 6.725144 22 C 9.485436 7.381133 7.567861 7.321316 7.829432 23 C 9.563947 7.548602 7.585046 7.508327 7.869344 24 C 8.698278 6.686735 6.541399 6.558247 6.809081 25 C 7.652488 5.486569 5.287206 5.200081 5.508883 26 C 3.289632 2.527681 1.516853 2.516189 3.004267 27 C 4.022673 3.635846 2.525830 3.555053 3.567990 28 C 4.603187 4.771012 3.793503 4.696192 4.572105 29 C 4.614874 5.106156 4.334260 5.072568 5.081136 30 C 3.982043 4.384014 3.832055 4.406791 4.702411 31 C 3.266227 3.081926 2.546905 3.134053 3.707945 32 H 3.123147 4.454085 5.118985 6.635851 7.563635 33 H 1.077243 2.824374 3.702359 4.709082 5.898144 34 H 4.704620 2.636442 1.919519 2.479566 3.009423 35 H 4.634443 2.753591 2.157481 1.089609 2.153866 36 H 7.918861 5.584740 5.821995 4.936893 5.688602 37 H 8.707626 6.489523 6.815505 6.306819 7.009135 38 H 10.311772 8.253924 8.534829 8.253657 8.805303 39 H 9.001636 7.130951 6.870003 7.025363 7.144880 40 H 7.109962 4.979825 4.552400 4.566405 4.737607 41 H 4.531216 3.894719 2.722396 3.780375 3.654314 42 H 5.438257 6.153159 5.413612 6.115855 6.037388 43 H 4.437413 5.042183 4.676268 5.095383 5.453640 44 H 2.639254 1.086292 2.183255 2.663874 4.134556 45 H 3.272451 1.087350 2.157230 2.846457 4.213104 46 H 6.183640 4.175022 2.772077 2.157865 1.088362 47 H 6.752553 4.686170 3.498513 2.163464 1.088353 48 H 5.818370 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015038 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195470 4.257325 1.427011 2.791363 24 C 5.521179 4.938352 3.753450 2.446544 2.417684 25 C 4.140544 3.761303 2.479089 3.709140 1.398283 26 C 3.835226 6.192017 5.722792 10.258272 6.734840 27 C 4.828129 7.187938 6.530318 10.534423 7.363131 28 C 6.071583 8.466928 7.874925 11.877305 8.739330 29 C 6.522917 8.911646 8.507869 12.898904 9.517928 30 C 5.829158 8.135077 7.910538 12.682322 9.047119 31 C 4.500093 6.782023 6.560215 11.426446 7.714710 32 H 7.059198 8.501349 7.732669 10.104563 8.038602 33 H 5.474150 7.182691 7.017641 11.440388 8.010773 34 H 2.470424 4.214258 3.203607 7.088306 3.802838 35 H 2.117630 4.259889 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718486 2.721969 4.570563 2.155807 38 H 6.851480 5.050256 4.634624 2.667530 3.396653 39 H 6.157531 5.876051 4.619404 2.667717 3.397224 40 H 3.756311 4.032640 2.677028 4.580285 2.144395 41 H 4.847978 7.102679 6.268750 9.801517 6.920590 42 H 7.580111 9.971407 9.579877 13.921226 10.586383 43 H 6.474587 8.684634 8.601609 13.555092 9.809001 44 H 3.044621 4.662575 4.599601 9.535394 5.744010 45 H 2.631757 3.929868 3.455197 7.854311 4.314515 46 H 2.745162 4.782402 4.140504 8.473173 5.014437 47 H 2.699093 4.526487 4.395809 9.382248 5.560885 48 H 3.427876 5.713608 5.374985 10.150591 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015558 9.053902 8.999617 7.885088 6.674484 27 C 8.706699 9.619043 9.369462 8.139123 7.046830 28 C 10.083685 11.000528 10.733013 9.484333 8.412924 29 C 10.820426 11.834021 11.694291 10.505167 9.356465 30 C 10.279637 11.387086 11.407701 10.316548 9.085709 31 C 8.923646 10.050482 10.126512 9.084998 7.826016 32 H 8.965893 9.529562 9.243818 8.345717 7.704907 33 H 8.978224 10.028552 10.214718 9.380350 8.252601 34 H 5.149319 6.027688 5.844192 4.703419 3.517929 35 H 6.802468 8.064202 8.377844 7.511498 6.139667 36 H 2.909840 4.235140 5.267314 5.289043 4.294303 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863052 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286491 9.087174 8.705462 7.418704 6.423834 42 H 11.894987 12.899922 12.734428 11.525896 10.396909 43 H 10.990500 12.148160 12.253542 11.212351 9.951678 44 H 6.707966 7.877698 8.206630 7.445486 6.197657 45 H 5.310487 6.355995 6.568106 5.796635 4.630864 46 H 6.362761 7.338499 7.212675 6.061779 4.842069 47 H 6.749224 7.894683 8.044762 7.085167 5.784587 48 H 7.780716 8.868351 8.852786 7.736773 6.467226 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138718 5.137728 5.712994 6.259767 6.255334 33 H 3.393809 4.307362 4.736996 4.448378 3.557909 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938212 4.876674 4.949809 4.038892 36 H 7.235003 8.256619 9.528875 9.938514 9.113515 37 H 8.326268 9.154291 10.513644 11.135771 10.472785 38 H 10.034530 10.646499 12.028893 12.830324 12.335250 39 H 8.101084 8.172862 9.469759 10.584731 10.536156 40 H 5.845662 6.097724 7.445933 8.444756 8.270210 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176197 5.236976 4.263419 45 H 3.443758 4.433335 5.668851 6.124755 5.451766 46 H 3.360042 3.611741 4.716633 5.485262 5.324351 47 H 3.995957 4.611079 5.522625 5.913000 5.448146 48 H 2.664145 3.038886 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717713 0.000000 33 H 2.931970 4.152748 0.000000 34 H 4.416208 5.388158 5.246173 0.000000 35 H 2.804243 7.004614 4.399275 3.488800 0.000000 36 H 7.763657 9.348776 8.016778 5.250631 5.199768 37 H 9.098709 9.414751 9.050818 5.696879 6.828820 38 H 10.984099 10.350909 10.832947 7.057702 8.936627 39 H 9.377360 8.349944 9.752808 4.963935 8.038069 40 H 7.067272 7.169605 7.724640 2.691040 5.585014 41 H 3.358320 5.064667 5.006636 3.154343 4.414025 42 H 3.376735 6.943358 5.222145 6.904327 5.947147 43 H 2.129379 6.934062 3.785014 6.532446 4.530451 44 H 2.971939 5.153368 2.541329 3.533703 2.451205 45 H 4.131000 4.682242 3.705224 2.395404 3.255562 46 H 4.353277 7.438476 6.391921 2.552969 3.054029 47 H 4.500954 8.579699 6.691642 3.837361 2.508586 48 H 3.199574 7.595308 5.774892 3.652647 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263625 0.000000 38 H 4.686204 2.449348 0.000000 39 H 6.304018 4.943496 4.291477 0.000000 40 H 4.768741 4.285787 4.942306 2.466017 0.000000 41 H 8.175934 8.844856 10.138328 7.348469 5.422729 42 H 10.993717 12.213775 13.900998 11.566750 9.466278 43 H 9.610311 11.099083 13.062646 11.485714 9.182427 44 H 5.522598 6.719471 8.685141 7.983074 5.777140 45 H 4.826500 5.503143 7.206594 6.318418 4.272166 46 H 5.800016 6.802174 8.358555 6.287380 3.970887 47 H 5.429654 6.936622 8.818345 7.499800 5.133133 48 H 6.718192 8.072413 9.857040 7.990566 5.625163 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657600 6.246441 4.715540 0.000000 45 H 4.478311 7.181638 6.118505 1.767090 0.000000 46 H 3.371525 6.436929 6.187931 4.651628 4.331892 47 H 4.720229 6.816443 6.074746 4.766732 4.906396 48 H 3.315813 5.104013 4.705300 4.427656 4.776959 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704138 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468990001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070469768 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 -0.000023 0.000026 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2360. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2360. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2549 453. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 5 cycles NFock= 5 Conv=0.23D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000116 0.000005716 0.000002249 2 9 0.000002854 0.000004354 0.000002040 3 9 -0.000002814 -0.000002380 -0.000001229 4 8 -0.000001031 -0.000001334 -0.000000513 5 7 0.000004610 -0.000001307 0.000000231 6 7 0.000004670 -0.000003702 -0.000000844 7 7 0.000007325 -0.000003141 -0.000000224 8 7 -0.000001457 0.000001297 0.000000301 9 7 -0.000003706 -0.000007421 -0.000003410 10 6 0.000006214 -0.000004714 -0.000001080 11 6 0.000006557 -0.000000898 0.000000170 12 6 0.000003180 0.000000570 0.000000597 13 6 0.000000210 0.000000835 0.000000351 14 6 -0.000001046 0.000003248 0.000001114 15 6 -0.000004100 0.000003373 0.000000844 16 6 -0.000000962 0.000003018 0.000001111 17 6 -0.000000284 0.000004096 0.000001582 18 6 -0.000001116 0.000001638 0.000000419 19 6 -0.000003053 -0.000006009 -0.000002463 20 6 -0.000001634 -0.000000208 -0.000000245 21 6 -0.000000891 -0.000000060 -0.000000125 22 6 -0.000001496 -0.000001777 -0.000000909 23 6 -0.000002669 -0.000003985 -0.000001889 24 6 -0.000003527 -0.000004196 -0.000002196 25 6 -0.000002844 -0.000002365 -0.000001280 26 6 0.000000222 0.000000804 0.000000307 27 6 -0.000001230 -0.000000893 -0.000000482 28 6 -0.000001319 -0.000000760 -0.000000549 29 6 -0.000000052 0.000001031 0.000000412 30 6 0.000001352 0.000002738 0.000001235 31 6 0.000001418 0.000002626 0.000001064 32 1 0.000006589 -0.000006686 -0.000001752 33 1 0.000006860 0.000000896 0.000001198 34 1 -0.000001351 -0.000001122 -0.000000720 35 1 -0.000000107 0.000004766 0.000001833 36 1 0.000000148 0.000004851 0.000001904 37 1 0.000000182 0.000001596 0.000000637 38 1 -0.000000780 -0.000001701 -0.000000713 39 1 -0.000004411 -0.000005875 -0.000002802 40 1 -0.000003528 -0.000002554 -0.000001381 41 1 -0.000002309 -0.000002230 -0.000001121 42 1 -0.000000169 0.000001050 0.000000387 43 1 0.000002412 0.000004162 0.000001911 44 1 0.000004056 0.000002354 0.000001434 45 1 0.000003174 -0.000000003 0.000000387 46 1 -0.000005050 0.000001768 0.000000063 47 1 -0.000004992 0.000005052 0.000001340 48 1 -0.000004221 0.000003480 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000047 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 34 DE= -1.36D-12 DEPred=-2.96D-11 R= 4.61D-02 Trust test= 4.61D-02 RLast= 1.69D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00239 0.00299 0.00355 0.00689 Eigenvalues --- 0.00847 0.01125 0.01321 0.01682 0.01772 Eigenvalues --- 0.01830 0.01883 0.01936 0.02111 0.02123 Eigenvalues --- 0.02183 0.02192 0.02228 0.02234 0.02244 Eigenvalues --- 0.02247 0.02256 0.02264 0.02273 0.02282 Eigenvalues --- 0.02298 0.02308 0.02315 0.02322 0.02562 Eigenvalues --- 0.02604 0.02643 0.03577 0.03826 0.04680 Eigenvalues --- 0.04829 0.04969 0.05395 0.05448 0.05614 Eigenvalues --- 0.05696 0.05966 0.05983 0.06579 0.06873 Eigenvalues --- 0.07493 0.08269 0.08527 0.09619 0.12732 Eigenvalues --- 0.15466 0.15697 0.15714 0.15898 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16061 0.16072 0.16138 0.16393 0.17012 Eigenvalues --- 0.19122 0.19407 0.20606 0.22051 0.22245 Eigenvalues --- 0.22746 0.22949 0.23071 0.23587 0.24001 Eigenvalues --- 0.24168 0.24595 0.24946 0.24993 0.25103 Eigenvalues --- 0.25144 0.25574 0.25800 0.26165 0.26295 Eigenvalues --- 0.29414 0.30011 0.30460 0.31187 0.32738 Eigenvalues --- 0.33658 0.34331 0.34737 0.34952 0.35017 Eigenvalues --- 0.35081 0.35175 0.35345 0.35839 0.35949 Eigenvalues --- 0.35972 0.35992 0.36028 0.36074 0.36191 Eigenvalues --- 0.36398 0.36480 0.36589 0.37039 0.38492 Eigenvalues --- 0.39119 0.40111 0.41319 0.42252 0.42918 Eigenvalues --- 0.43253 0.43947 0.46108 0.46301 0.46852 Eigenvalues --- 0.47224 0.47592 0.47661 0.47952 0.48383 Eigenvalues --- 0.48858 0.49366 0.50195 0.52544 0.52758 Eigenvalues --- 0.53464 0.54055 0.54517 0.55908 0.60166 Eigenvalues --- 0.63907 0.67372 1.28635 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-5.02240120D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46090 0.53910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002852 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 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-3.14051 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 -0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 0.00000 -0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000029 0.000004 NO Predicted change in Energy=-2.615683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103176 6.706957 2 9 0 -1.697962 11.030865 3.033326 3 9 0 2.321131 9.169674 -0.074248 4 8 0 1.177307 8.315295 4.492334 5 7 0 1.079658 11.286659 4.980766 6 7 0 2.365463 11.070304 5.325488 7 7 0 2.158591 13.025049 4.211874 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577045 4.015033 12.028608 10 6 0 2.968320 12.140072 4.844096 11 6 0 0.977267 12.448356 4.315575 12 6 0 0.046925 10.313797 5.240857 13 6 0 0.063484 9.133606 4.239504 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262514 7.089589 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170531 7.374850 8.072289 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820726 4.525172 11.313083 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209382 6.270716 10.078591 22 6 0 0.686354 5.659816 10.934073 23 6 0 1.889805 5.153214 10.432566 24 6 0 2.181374 5.264871 9.070395 25 6 0 1.275712 5.875513 8.223224 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995006 28 6 0 1.317695 9.627939 0.693626 29 6 0 0.424059 10.533394 0.153382 30 6 0 -0.604300 11.000366 0.960188 31 6 0 -0.697941 10.542416 2.259047 32 1 0 4.029016 12.289418 4.960254 33 1 0 0.037500 12.824268 3.946821 34 1 0 0.991856 7.854060 5.328285 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727363 7.232215 8.982015 37 1 0 -1.127596 6.672482 10.482507 38 1 0 0.464469 5.577902 11.988009 39 1 0 3.110689 4.872355 8.683997 40 1 0 1.494916 5.956730 7.169186 41 1 0 1.937665 8.464712 2.381692 42 1 0 0.534547 10.864836 -0.868150 43 1 0 -1.328842 11.713589 0.596346 44 1 0 -0.907543 10.831519 5.209453 45 1 0 0.199154 9.921029 6.243299 46 1 0 -0.412094 6.452174 3.721657 47 1 0 -2.178045 6.518126 3.627608 48 1 0 -1.197683 7.387418 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382620 3.401930 5.619257 3.012823 0.000000 6 N 6.201990 4.665510 5.724640 3.113829 1.348680 7 N 7.487712 4.498750 5.767250 4.819062 2.185702 8 N 2.551101 5.225475 7.390730 2.793671 4.523553 9 N 9.328374 12.568321 13.214642 9.002579 10.430032 10 C 7.364399 5.126735 5.782060 4.237969 2.077026 11 C 6.297031 3.287902 5.641478 4.141673 1.342573 12 C 3.966855 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752965 3.991137 5.463734 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301187 17 C 1.711870 6.243469 9.474306 4.990845 5.951764 18 C 2.538386 6.275024 8.760671 4.097476 5.467125 19 C 8.171589 11.458489 12.308221 7.974238 9.425883 20 C 3.975443 7.546957 9.488471 4.771025 6.242611 21 C 4.688197 8.631955 10.857604 6.108148 7.266988 22 C 6.059623 9.846569 11.669393 6.984884 8.201092 23 C 6.749036 10.107799 11.256604 6.767035 8.246067 24 C 6.283988 9.205549 9.944421 5.592127 7.362118 25 C 4.971897 7.896546 8.988462 4.458897 6.311298 26 C 5.204114 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740924 3.611721 2.347430 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531210 1.355778 4.055056 3.669359 3.334893 32 H 8.283886 6.172139 6.164080 4.913741 3.115231 33 H 6.208961 2.657555 5.894067 4.682690 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451263 35 H 2.844880 2.359780 6.090103 3.348664 4.011367 36 H 2.442369 7.132763 10.547840 6.047871 6.851417 37 H 4.410472 8.649342 11.383091 6.625223 7.512107 38 H 6.753044 10.705010 12.721873 8.011654 9.059239 39 H 7.106787 9.642637 9.787604 5.758632 7.679994 40 H 4.915175 7.283313 7.966992 3.581793 5.776657 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889389 43 H 7.269892 2.557584 4.499277 5.745250 5.020585 44 H 3.696835 2.323797 6.411205 3.345480 2.051442 45 H 3.624967 3.890336 6.706617 2.569249 2.057722 46 H 4.223789 4.805379 5.409641 2.567365 5.213725 47 H 3.538324 4.576948 6.401330 3.903326 5.931490 48 H 4.648426 3.724850 4.678738 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688056 0.000000 9 N 9.806967 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862966 0.000000 11 C 2.201372 1.318656 5.760541 11.720523 2.082946 12 C 2.440303 3.587315 3.289155 9.910083 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715100 15 C 5.691046 6.889046 3.133095 10.287456 6.726722 16 C 4.971777 6.463468 1.301534 8.865647 6.189103 17 C 6.463477 8.097460 2.300813 7.744383 7.715981 18 C 5.740841 7.617401 1.376349 6.843739 7.045114 19 C 8.882416 11.095653 6.465062 1.159412 9.992812 20 C 6.220468 8.289007 2.455743 5.377784 7.515799 21 C 7.228959 9.254549 3.729603 4.819513 8.482161 22 C 7.971763 10.079787 4.867798 3.501345 9.180899 23 C 7.830738 10.036685 5.070828 2.586423 9.011680 24 C 6.910953 9.155660 4.228669 3.501574 8.108593 25 C 6.047337 8.245379 2.849237 4.820629 7.316293 26 C 3.621365 4.165713 4.409969 11.310402 4.258615 27 C 4.000779 4.543350 5.167453 11.524442 4.470024 28 C 4.963102 4.962412 6.510140 12.848782 5.124624 29 C 5.550495 5.068362 7.178638 13.908679 5.572923 30 C 5.280173 4.722962 6.658393 13.740032 5.398822 31 C 4.366482 4.258729 5.336325 12.503062 4.761979 32 H 2.094528 2.144695 6.882989 10.891803 1.077439 33 H 3.224364 2.146996 6.088920 12.467811 3.140531 34 H 3.497288 5.417266 1.961385 8.143443 4.744549 35 H 5.063414 5.866761 3.314893 10.914416 6.005928 36 H 7.351054 8.954536 3.340553 7.705684 8.581972 37 H 7.624771 9.511833 4.075894 5.620153 8.857920 38 H 8.841348 10.899464 5.825720 3.483151 10.018325 39 H 7.088689 9.347342 4.861799 3.484095 8.220999 40 H 5.505063 7.690728 2.492030 5.632001 6.768359 41 H 3.954498 4.918846 4.919464 10.749428 4.542461 42 H 6.461859 5.754188 8.247112 14.916534 6.338709 43 H 6.035435 5.191739 7.413519 14.629836 6.057298 44 H 3.283755 3.899733 3.763634 10.633762 4.107080 45 H 2.618416 4.195357 2.695668 8.930887 3.814473 46 H 5.622652 7.074703 2.924644 9.531963 6.711129 47 H 6.651960 7.841417 3.442848 10.486341 7.718237 48 H 5.879921 6.795550 4.132818 11.228169 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644516 4.772241 3.903889 4.682938 18 C 6.703043 4.263521 4.238406 3.656516 4.326020 19 C 10.730345 8.835954 8.881192 8.881434 9.192129 20 C 7.544411 5.242683 5.249833 4.912718 5.438197 21 C 8.531338 6.309981 6.508880 6.131035 6.725140 22 C 9.485432 7.381132 7.567855 7.321312 7.829424 23 C 9.563964 7.548620 7.585050 7.508323 7.869326 24 C 8.698313 6.686769 6.541412 6.558245 6.809056 25 C 7.652520 5.486602 5.287220 5.200079 5.508859 26 C 3.289620 2.527682 1.516853 2.516190 3.004267 27 C 4.022653 3.635847 2.525830 3.555054 3.567991 28 C 4.603169 4.771013 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982042 4.384017 3.832055 4.406791 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704610 2.636445 1.919520 2.479563 3.009418 35 H 4.634447 2.753590 2.157481 1.089609 2.153866 36 H 7.918843 5.584719 5.821986 4.936894 5.688613 37 H 8.707596 6.489497 6.815489 6.306816 7.009139 38 H 10.311757 8.253914 8.534819 8.253653 8.805298 39 H 9.001688 7.130999 6.870024 7.025360 7.144848 40 H 7.110012 4.979876 4.552425 4.566404 4.737574 41 H 4.531191 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437419 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734840 27 C 4.828128 7.187934 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874921 11.877298 8.739325 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782019 6.560216 11.426453 7.714713 32 H 7.059187 8.501302 7.732640 10.104550 8.038576 33 H 5.474153 7.182691 7.017651 11.440419 8.010790 34 H 2.470421 4.214249 3.203601 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801506 6.920582 42 H 7.580111 9.971404 9.579875 13.921222 10.586380 43 H 6.474588 8.684631 8.601610 13.555099 9.809004 44 H 3.044626 4.662567 4.599610 9.535423 5.744027 45 H 2.631748 3.929840 3.455192 7.854338 4.314523 46 H 2.745161 4.782408 4.140497 8.473147 5.014422 47 H 2.699093 4.526502 4.395805 9.382223 5.560873 48 H 3.427876 5.713616 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015550 9.053896 8.999618 7.885097 6.674493 27 C 8.706687 9.619031 9.369457 8.139125 7.046833 28 C 10.083673 11.000516 10.733006 9.484332 8.412926 29 C 10.820417 11.834012 11.694288 10.505170 9.356470 30 C 10.279632 11.387083 11.407704 10.316557 9.085718 31 C 8.923642 10.050479 10.126517 9.085010 7.826028 32 H 8.965833 9.529509 9.243800 8.345736 7.704924 33 H 8.978229 10.028563 10.214745 9.380389 8.252636 34 H 5.149306 6.027678 5.844191 4.703428 3.517939 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286476 9.087158 8.705451 7.418701 6.423833 42 H 11.894978 12.899913 12.734424 11.525898 10.396912 43 H 10.990497 12.148159 12.253548 11.212363 9.951689 44 H 6.707969 7.877708 8.206656 7.445525 6.197694 45 H 5.310475 6.355994 6.568129 5.796678 4.630905 46 H 6.362753 7.338485 7.212651 6.061746 4.842038 47 H 6.749224 7.894676 8.044740 7.085133 5.784555 48 H 7.780711 8.868342 8.852768 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138745 5.137762 5.713042 6.259820 6.255382 33 H 3.393777 4.307321 4.736950 4.448338 3.557879 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038892 36 H 7.234997 8.256614 9.528871 9.938511 9.113511 37 H 8.326252 9.154273 10.513628 11.135757 10.472774 38 H 10.034520 10.646483 12.028877 12.830312 12.335243 39 H 8.101099 8.172869 9.469764 10.584740 10.536171 40 H 5.845680 6.097736 7.445942 8.444767 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611741 4.716633 5.485262 5.324351 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717749 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388153 5.246162 0.000000 35 H 2.804243 7.004623 4.399276 3.488798 0.000000 36 H 7.763652 9.348718 8.016777 5.250621 5.199769 37 H 9.098697 9.414664 9.050808 5.696859 6.828819 38 H 10.984093 10.350835 10.832951 7.057687 8.936627 39 H 9.377379 8.349995 9.752859 4.963952 8.038070 40 H 7.067291 7.169658 7.724687 2.691068 5.585015 41 H 3.358320 5.064692 5.006594 3.154340 4.414025 42 H 3.376735 6.943417 5.222104 6.904326 5.947148 43 H 2.129379 6.934112 3.784994 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255555 46 H 4.353277 7.438482 6.391903 2.552962 3.054030 47 H 4.500953 8.579707 6.691634 3.837355 2.508586 48 H 3.199574 7.595328 5.774872 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844836 10.138309 7.348473 5.422739 42 H 10.993714 12.213762 13.900986 11.566756 9.466287 43 H 9.610308 11.099074 13.062641 11.485730 9.182443 44 H 5.522586 6.719457 8.685143 7.983124 5.777190 45 H 4.826467 5.503109 7.206582 6.318477 4.272228 46 H 5.800026 6.802174 8.358545 6.287340 3.970844 47 H 5.429672 6.936635 8.818344 7.499756 5.133086 48 H 6.718203 8.072415 9.857033 7.990535 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436929 6.187931 4.651631 4.331889 47 H 4.720230 6.816442 6.074745 4.766735 4.906390 48 H 3.315814 5.104012 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468185961 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069665755 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000009 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1991. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1991. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000203 0.000005654 0.000002204 2 9 0.000002902 0.000004294 0.000002007 3 9 -0.000002753 -0.000002414 -0.000001272 4 8 -0.000001097 -0.000001324 -0.000000635 5 7 0.000004776 -0.000001183 0.000000069 6 7 0.000004606 -0.000003748 -0.000000915 7 7 0.000007302 -0.000003081 -0.000000281 8 7 -0.000001398 0.000001288 0.000000218 9 7 -0.000003598 -0.000007474 -0.000003276 10 6 0.000006264 -0.000004768 -0.000001031 11 6 0.000006442 -0.000000893 0.000000442 12 6 0.000003155 0.000000584 0.000000606 13 6 0.000000269 0.000000718 0.000000281 14 6 -0.000001147 0.000003174 0.000001124 15 6 -0.000004052 0.000003409 0.000000828 16 6 -0.000001000 0.000003215 0.000001045 17 6 -0.000000352 0.000004057 0.000001506 18 6 -0.000001136 0.000001699 0.000000618 19 6 -0.000003440 -0.000005753 -0.000002886 20 6 -0.000001613 -0.000000252 -0.000000265 21 6 -0.000000877 -0.000000059 -0.000000049 22 6 -0.000001237 -0.000001950 -0.000000959 23 6 -0.000002589 -0.000004039 -0.000001799 24 6 -0.000003456 -0.000004235 -0.000001855 25 6 -0.000002840 -0.000002383 -0.000001268 26 6 0.000000178 0.000000857 0.000000313 27 6 -0.000001307 -0.000000846 -0.000000454 28 6 -0.000001302 -0.000000792 -0.000000418 29 6 -0.000000084 0.000001051 0.000000366 30 6 0.000001340 0.000002761 0.000001239 31 6 0.000001454 0.000002605 0.000001221 32 1 0.000006603 -0.000006695 -0.000001788 33 1 0.000006872 0.000000874 0.000001202 34 1 -0.000001316 -0.000001178 -0.000000625 35 1 -0.000000102 0.000004753 0.000001828 36 1 0.000000133 0.000004841 0.000001891 37 1 0.000000148 0.000001570 0.000000615 38 1 -0.000000806 -0.000001702 -0.000000778 39 1 -0.000004465 -0.000005817 -0.000002805 40 1 -0.000003522 -0.000002508 -0.000001432 41 1 -0.000002308 -0.000002257 -0.000001159 42 1 -0.000000179 0.000001060 0.000000367 43 1 0.000002425 0.000004165 0.000001900 44 1 0.000004058 0.000002356 0.000001401 45 1 0.000003135 0.000000066 0.000000427 46 1 -0.000005051 0.000001759 0.000000063 47 1 -0.000004999 0.000005042 0.000001334 48 1 -0.000004239 0.000003501 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000287 RMS 0.000000034 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 DE= -6.82D-12 DEPred=-2.62D-11 R= 2.61D-01 Trust test= 2.61D-01 RLast= 9.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00242 0.00324 0.00368 0.00690 Eigenvalues --- 0.00848 0.01131 0.01323 0.01682 0.01776 Eigenvalues --- 0.01833 0.01889 0.01937 0.02113 0.02123 Eigenvalues --- 0.02184 0.02192 0.02227 0.02236 0.02245 Eigenvalues --- 0.02247 0.02256 0.02264 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02315 0.02322 0.02562 Eigenvalues --- 0.02612 0.02655 0.03578 0.03847 0.04684 Eigenvalues --- 0.04831 0.04973 0.05396 0.05451 0.05615 Eigenvalues --- 0.05697 0.05967 0.06021 0.06588 0.06925 Eigenvalues --- 0.07512 0.08306 0.08547 0.09625 0.12750 Eigenvalues --- 0.15547 0.15698 0.15721 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16069 0.16077 0.16140 0.16416 0.17012 Eigenvalues --- 0.19144 0.19412 0.20635 0.22051 0.22245 Eigenvalues --- 0.22785 0.22949 0.23082 0.23589 0.23998 Eigenvalues --- 0.24174 0.24596 0.24948 0.24996 0.25106 Eigenvalues --- 0.25145 0.25591 0.25811 0.26226 0.26331 Eigenvalues --- 0.29472 0.30020 0.30460 0.31224 0.32746 Eigenvalues --- 0.33683 0.34295 0.34747 0.34955 0.35018 Eigenvalues --- 0.35085 0.35187 0.35353 0.35842 0.35949 Eigenvalues --- 0.35972 0.35993 0.36028 0.36079 0.36202 Eigenvalues --- 0.36400 0.36481 0.36590 0.37039 0.38488 Eigenvalues --- 0.39131 0.40136 0.41326 0.42261 0.42923 Eigenvalues --- 0.43291 0.43949 0.46118 0.46327 0.46862 Eigenvalues --- 0.47236 0.47595 0.47675 0.47967 0.48426 Eigenvalues --- 0.48860 0.49415 0.50201 0.52542 0.52785 Eigenvalues --- 0.53506 0.54055 0.54528 0.55900 0.60167 Eigenvalues --- 0.63882 0.67316 1.28666 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-1.61566290D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65632 0.34368 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000974 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 -0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21679 0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 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-3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-5.579774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103167 6.706953 2 9 0 -1.697957 11.030869 3.033334 3 9 0 2.321126 9.169675 -0.074252 4 8 0 1.177306 8.315287 4.492329 5 7 0 1.079663 11.286654 4.980765 6 7 0 2.365471 11.070293 5.325470 7 7 0 2.158590 13.025049 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577046 4.015048 12.028617 10 6 0 2.968325 12.140065 4.844080 11 6 0 0.977266 12.448357 4.315585 12 6 0 0.046932 10.313790 5.240859 13 6 0 0.063485 9.133601 4.239503 14 6 0 -1.258132 8.319262 4.395881 15 6 0 -1.262519 7.089590 3.487088 16 6 0 -1.427900 7.895377 5.824323 17 6 0 -2.170535 7.374842 8.072285 18 6 0 -0.877208 7.027835 7.795474 19 6 0 2.820727 4.525184 11.313090 20 6 0 0.069096 6.385312 8.712490 21 6 0 -0.209388 6.270710 10.078590 22 6 0 0.686348 5.659814 10.934074 23 6 0 1.889805 5.153221 10.432571 24 6 0 2.181379 5.264884 9.070401 25 6 0 1.275716 5.875522 8.223228 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221326 9.171599 1.995003 28 6 0 1.317693 9.627941 0.693625 29 6 0 0.424059 10.533401 0.153385 30 6 0 -0.604298 11.000374 0.960193 31 6 0 -0.697938 10.542420 2.259051 32 1 0 4.029023 12.289409 4.960227 33 1 0 0.037495 12.824273 3.946844 34 1 0 0.991857 7.854053 5.328281 35 1 0 -2.085133 8.975090 4.125316 36 1 0 -2.727368 7.232204 8.982010 37 1 0 -1.127607 6.672468 10.482503 38 1 0 0.464459 5.577895 11.988009 39 1 0 3.110698 4.872376 8.684005 40 1 0 1.494924 5.956744 7.169191 41 1 0 1.937662 8.464707 2.381686 42 1 0 0.534546 10.864846 -0.868147 43 1 0 -1.328837 11.713600 0.596355 44 1 0 -0.907536 10.831512 5.209461 45 1 0 0.199166 9.921020 6.243299 46 1 0 -0.412101 6.452171 3.721653 47 1 0 -2.178052 6.518130 3.627605 48 1 0 -1.197688 7.387420 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647056 4.215471 4.784555 0.000000 5 N 5.382628 3.401924 5.619255 3.012827 0.000000 6 N 6.202003 4.665500 5.724623 3.113827 1.348680 7 N 7.487717 4.498741 5.767253 4.819069 2.185702 8 N 2.551101 5.225472 7.390733 2.793671 4.523551 9 N 9.328374 12.568314 13.214649 9.002579 10.430023 10 C 7.364409 5.126724 5.782047 4.237972 2.077026 11 C 6.297033 3.287896 5.641487 4.141681 1.342573 12 C 3.966861 2.903792 5.893332 2.414965 1.442444 13 C 3.993460 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789334 2.437350 3.822668 15 C 3.752961 3.991138 5.463736 2.909568 5.033113 16 C 1.731166 4.206407 7.104380 2.955948 4.301188 17 C 1.711870 6.243468 9.474308 4.990848 5.951769 18 C 2.538386 6.275021 8.760674 4.097478 5.467126 19 C 8.171588 11.458482 12.308227 7.974239 9.425875 20 C 3.975443 7.546953 9.488475 4.771026 6.242610 21 C 4.688197 8.631951 10.857610 6.108152 7.266991 22 C 6.059623 9.846565 11.669399 6.984887 8.201092 23 C 6.749036 10.107793 11.256610 6.767036 8.246060 24 C 6.283988 9.205542 9.944426 5.592125 7.362106 25 C 4.971898 7.896540 8.988465 4.458895 6.311288 26 C 5.204115 2.363733 3.615437 2.349629 2.869888 27 C 6.352222 3.613478 2.343370 2.640426 3.661734 28 C 7.503058 4.066521 1.344068 4.021558 4.602994 29 C 7.740924 3.611721 2.347430 4.930908 4.929584 30 C 6.833829 2.344127 3.602726 4.781191 4.368372 31 C 5.531211 1.355778 4.055056 3.669359 3.334887 32 H 8.283899 6.172126 6.164059 4.913742 3.115231 33 H 6.208958 2.657554 5.894087 4.682700 2.125883 34 H 4.138784 4.753319 5.717096 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011366 36 H 2.442369 7.132762 10.547842 6.047874 6.851424 37 H 4.410471 8.649340 11.383097 6.625229 7.512115 38 H 6.753043 10.705007 12.721880 8.011658 9.059242 39 H 7.106787 9.642629 9.787608 5.758627 7.679978 40 H 4.915176 7.283306 7.966995 3.581787 5.776642 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889384 43 H 7.269893 2.557584 4.499277 5.745250 5.020578 44 H 3.696837 2.323798 6.411207 3.345480 2.051442 45 H 3.624979 3.890336 6.706615 2.569247 2.057723 46 H 4.223785 4.805380 5.409644 2.567364 5.213727 47 H 3.538317 4.576949 6.401331 3.903325 5.931489 48 H 4.648422 3.724852 4.678738 3.271835 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688056 0.000000 9 N 9.806966 12.012226 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862965 0.000000 11 C 2.201372 1.318656 5.760538 11.720512 2.082946 12 C 2.440303 3.587315 3.289150 9.910072 3.468032 13 C 3.198319 4.419682 2.953892 9.960672 4.224030 14 C 4.643578 5.818271 2.463265 10.008189 5.715099 15 C 5.691042 6.889047 3.133099 10.287464 6.726720 16 C 4.971782 6.463469 1.301534 8.865648 6.189107 17 C 6.463491 8.097464 2.300813 7.744383 7.715993 18 C 5.740850 7.617402 1.376349 6.843739 7.045122 19 C 8.882416 11.095647 6.465063 1.159412 9.992812 20 C 6.220474 8.289007 2.455743 5.377784 7.515804 21 C 7.228973 9.254553 3.729604 4.819513 8.482174 22 C 7.971774 10.079789 4.867798 3.501345 9.180910 23 C 7.830739 10.036681 5.070828 2.586423 9.011682 24 C 6.910946 9.155651 4.228670 3.501574 8.108587 25 C 6.047332 8.245372 2.849238 4.820629 7.316288 26 C 3.621353 4.165713 4.409968 11.310401 4.258607 27 C 4.000764 4.543353 5.167455 11.524445 4.470015 28 C 4.963085 4.962412 6.510142 12.848786 5.124610 29 C 5.550477 5.068357 7.178638 13.908680 5.572905 30 C 5.280157 4.722954 6.658392 13.740029 5.398806 31 C 4.366469 4.258722 5.336324 12.503059 4.761966 32 H 2.094528 2.144695 6.882993 10.891807 1.077439 33 H 3.224364 2.146996 6.088915 12.467795 3.140531 34 H 3.497289 5.417271 1.961386 8.143443 4.744552 35 H 5.063411 5.866758 3.314893 10.914415 6.005924 36 H 7.351070 8.954542 3.340554 7.705683 8.581986 37 H 7.624792 9.511842 4.075895 5.620152 8.857939 38 H 8.841363 10.899469 5.825720 3.483151 10.018340 39 H 7.088674 9.347328 4.861800 3.484095 8.220985 40 H 5.505048 7.690716 2.492030 5.632001 6.768347 41 H 3.954486 4.918853 4.919466 10.749433 4.542456 42 H 6.461840 5.754182 8.247113 14.916536 6.338690 43 H 6.035419 5.191727 7.413517 14.629833 6.057280 44 H 3.283756 3.899732 3.763625 10.633746 4.107080 45 H 2.618419 4.195357 2.695662 8.930872 3.814475 46 H 5.622650 7.074708 2.924648 9.531974 6.711129 47 H 6.651958 7.841417 3.442853 10.486352 7.718235 48 H 5.879913 6.795550 4.132821 11.228177 6.761118 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439243 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644519 4.772243 3.903889 4.682936 18 C 6.703041 4.263519 4.238406 3.656517 4.326022 19 C 10.730335 8.835943 8.881189 8.881435 9.192137 20 C 7.544406 5.242677 5.249833 4.912719 5.438201 21 C 8.531336 6.309979 6.508882 6.131036 6.725142 22 C 9.485428 7.381128 7.567856 7.321313 7.829428 23 C 9.563955 7.548611 7.585048 7.508325 7.869333 24 C 8.698301 6.686756 6.541408 6.558246 6.809065 25 C 7.652510 5.486590 5.287216 5.200080 5.508868 26 C 3.289625 2.527682 1.516853 2.516190 3.004268 27 C 4.022662 3.635847 2.525830 3.555054 3.567992 28 C 4.603176 4.771013 3.793503 4.696192 4.572107 29 C 4.614868 5.106157 4.334260 5.072569 5.081137 30 C 3.982041 4.384016 3.832055 4.406792 4.702413 31 C 3.266227 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118990 6.635854 7.563641 33 H 1.077243 2.824374 3.702348 4.709078 5.898136 34 H 4.704614 2.636444 1.919520 2.479564 3.009419 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918844 5.584723 5.821988 4.936894 5.688610 37 H 8.707598 6.489500 6.815492 6.306816 7.009139 38 H 10.311755 8.253912 8.534821 8.253654 8.805301 39 H 9.001673 7.130983 6.870018 7.025362 7.144859 40 H 7.109998 4.979860 4.552418 4.566405 4.737585 41 H 4.531202 3.894719 2.722396 3.780375 3.654315 42 H 5.438252 6.153160 5.413612 6.115855 6.037390 43 H 4.437415 5.042184 4.676268 5.095383 5.453642 44 H 2.639258 1.086292 2.183255 2.663875 4.134557 45 H 3.272454 1.087350 2.157229 2.846454 4.213101 46 H 6.183635 4.175021 2.772078 2.157865 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708429 1.398897 22 C 5.964675 4.392373 3.763908 2.446755 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709139 1.398283 26 C 3.835225 6.192012 5.722791 10.258272 6.734840 27 C 4.828129 7.187935 6.530316 10.534420 7.363129 28 C 6.071583 8.466925 7.874923 11.877301 8.739328 29 C 6.522917 8.911644 8.507867 12.898903 9.517926 30 C 5.829158 8.135074 7.910537 12.682324 9.047119 31 C 4.500093 6.782019 6.560215 11.426450 7.714711 32 H 7.059191 8.501317 7.732650 10.104555 8.038586 33 H 5.474151 7.182685 7.017644 11.440404 8.010781 34 H 2.470422 4.214252 3.203604 7.088305 3.802836 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718489 2.721968 4.570563 2.155807 38 H 6.851479 5.050257 4.634624 2.667530 3.396653 39 H 6.157532 5.876050 4.619404 2.667716 3.397224 40 H 3.756311 4.032638 2.677028 4.580286 2.144395 41 H 4.847978 7.102676 6.268747 9.801511 6.920586 42 H 7.580111 9.971405 9.579876 13.921224 10.586382 43 H 6.474587 8.684630 8.601609 13.555095 9.809002 44 H 3.044622 4.662564 4.599602 9.535408 5.744016 45 H 2.631751 3.929847 3.455191 7.854324 4.314517 46 H 2.745161 4.782406 4.140499 8.473156 5.014427 47 H 2.699094 4.526499 4.395808 9.382233 5.560879 48 H 3.427876 5.713614 5.374983 10.150577 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015552 9.053897 8.999617 7.885095 6.674491 27 C 8.706691 9.619035 9.369459 8.139126 7.046834 28 C 10.083677 11.000520 10.733010 9.484335 8.412927 29 C 10.820419 11.834014 11.694289 10.505171 9.356470 30 C 10.279632 11.387082 11.407702 10.316555 9.085716 31 C 8.923641 10.050478 10.126515 9.085006 7.826024 32 H 8.965852 9.529525 9.243807 8.345733 7.704922 33 H 8.978221 10.028553 10.214731 9.380375 8.252624 34 H 5.149310 6.027681 5.844192 4.703426 3.517937 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909842 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286481 9.087164 8.705456 7.418704 6.423836 42 H 11.894981 12.899915 12.734426 11.525900 10.396912 43 H 10.990495 12.148157 12.253545 11.212360 9.951686 44 H 6.707961 7.877698 8.206643 7.445509 6.197679 45 H 5.310474 6.355989 6.568117 5.796661 4.630889 46 H 6.362756 7.338490 7.212660 6.061757 4.842049 47 H 6.749227 7.894681 8.044750 7.085146 5.784567 48 H 7.780713 8.868346 8.852774 7.736757 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138734 5.137748 5.713022 6.259797 6.255361 33 H 3.393791 4.307339 4.736970 4.448355 3.557891 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234998 8.256616 9.528872 9.938511 9.113510 37 H 8.326255 9.154278 10.513632 11.135760 10.472775 38 H 10.034521 10.646488 12.028881 12.830315 12.335243 39 H 8.101096 8.172870 9.469765 10.584740 10.536167 40 H 5.845676 6.097735 7.445943 8.444766 8.270223 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236976 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360044 3.611743 4.716636 5.485265 5.324354 47 H 3.995958 4.611079 5.522626 5.913001 5.448146 48 H 2.664146 3.038886 3.795299 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717734 0.000000 33 H 2.931955 4.152748 0.000000 34 H 4.416208 5.388156 5.246167 0.000000 35 H 2.804243 7.004619 4.399275 3.488799 0.000000 36 H 7.763652 9.348737 8.016770 5.250625 5.199769 37 H 9.098698 9.414690 9.050802 5.696865 6.828818 38 H 10.984092 10.350857 10.832941 7.057692 8.936626 39 H 9.377374 8.349983 9.752843 4.963947 8.038070 40 H 7.067287 7.169646 7.724673 2.691061 5.585016 41 H 3.358320 5.064682 5.006612 3.154341 4.414025 42 H 3.376735 6.943391 5.222121 6.904327 5.947148 43 H 2.129379 6.934090 3.785001 6.532446 4.530451 44 H 2.971939 5.153367 2.541334 3.533706 2.451206 45 H 4.131001 4.682237 3.705229 2.395406 3.255558 46 H 4.353279 7.438481 6.391911 2.552964 3.054030 47 H 4.500954 8.579704 6.691637 3.837357 2.508586 48 H 3.199576 7.595319 5.774881 3.652642 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304016 4.943496 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844842 10.138315 7.348475 5.422739 42 H 10.993715 12.213764 13.900989 11.566757 9.466287 43 H 9.610307 11.099073 13.062639 11.485726 9.182439 44 H 5.522584 6.719454 8.685135 7.983105 5.777173 45 H 4.826476 5.503114 7.206580 6.318455 4.272207 46 H 5.800023 6.802175 8.358550 6.287353 3.970858 47 H 5.429669 6.936634 8.818348 7.499771 5.133102 48 H 6.718201 8.072415 9.857036 7.990545 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246441 4.715540 0.000000 45 H 4.478311 7.181640 6.118506 1.767090 0.000000 46 H 3.371528 6.436932 6.187934 4.651629 4.331889 47 H 4.720230 6.816444 6.074747 4.766733 4.906392 48 H 3.315813 5.104015 4.705302 4.427658 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469683463 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071163224 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 -0.000004 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2379. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3105 1730. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2379. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000061 0.000005709 0.000002204 2 9 0.000002894 0.000004278 0.000002012 3 9 -0.000002736 -0.000002423 -0.000001270 4 8 -0.000001062 -0.000001358 -0.000000660 5 7 0.000004663 -0.000001377 0.000000145 6 7 0.000004543 -0.000003659 -0.000000867 7 7 0.000007524 -0.000003079 -0.000000309 8 7 -0.000001503 0.000001228 0.000000369 9 7 -0.000003650 -0.000007457 -0.000003333 10 6 0.000006241 -0.000004649 -0.000001061 11 6 0.000006435 -0.000000988 0.000000423 12 6 0.000003161 0.000000608 0.000000613 13 6 0.000000229 0.000000850 0.000000350 14 6 -0.000001119 0.000003172 0.000001052 15 6 -0.000004054 0.000003376 0.000000796 16 6 -0.000000838 0.000003168 0.000001170 17 6 -0.000000194 0.000004028 0.000001541 18 6 -0.000001056 0.000001727 0.000000459 19 6 -0.000003076 -0.000005984 -0.000002539 20 6 -0.000001646 -0.000000234 -0.000000325 21 6 -0.000000864 -0.000000015 -0.000000150 22 6 -0.000001490 -0.000001828 -0.000000846 23 6 -0.000002728 -0.000003960 -0.000001883 24 6 -0.000003436 -0.000004201 -0.000002191 25 6 -0.000002970 -0.000002343 -0.000001274 26 6 0.000000110 0.000000855 0.000000370 27 6 -0.000001280 -0.000000853 -0.000000473 28 6 -0.000001379 -0.000000696 -0.000000498 29 6 -0.000000070 0.000001014 0.000000409 30 6 0.000001371 0.000002724 0.000001247 31 6 0.000001494 0.000002604 0.000001162 32 1 0.000006575 -0.000006701 -0.000001777 33 1 0.000006832 0.000000904 0.000001159 34 1 -0.000001330 -0.000001190 -0.000000618 35 1 -0.000000117 0.000004758 0.000001823 36 1 0.000000119 0.000004849 0.000001885 37 1 0.000000172 0.000001572 0.000000627 38 1 -0.000000775 -0.000001703 -0.000000745 39 1 -0.000004424 -0.000005868 -0.000002794 40 1 -0.000003521 -0.000002538 -0.000001381 41 1 -0.000002282 -0.000002274 -0.000001141 42 1 -0.000000184 0.000001048 0.000000394 43 1 0.000002418 0.000004159 0.000001896 44 1 0.000004111 0.000002348 0.000001410 45 1 0.000003128 0.000000082 0.000000378 46 1 -0.000005056 0.000001769 0.000000067 47 1 -0.000004998 0.000005048 0.000001337 48 1 -0.000004239 0.000003498 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007524 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000033 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 36 DE= -9.55D-12 DEPred=-5.58D-12 R= 1.71D+00 Trust test= 1.71D+00 RLast= 3.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00239 0.00299 0.00354 0.00687 Eigenvalues --- 0.00849 0.01126 0.01322 0.01682 0.01770 Eigenvalues --- 0.01829 0.01883 0.01937 0.02111 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02234 0.02243 Eigenvalues --- 0.02247 0.02256 0.02264 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02563 Eigenvalues --- 0.02598 0.02644 0.03579 0.03819 0.04683 Eigenvalues --- 0.04829 0.04967 0.05393 0.05447 0.05614 Eigenvalues --- 0.05696 0.05967 0.05986 0.06575 0.06856 Eigenvalues --- 0.07496 0.08268 0.08514 0.09619 0.12735 Eigenvalues --- 0.15475 0.15666 0.15701 0.15897 0.15979 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16061 0.16072 0.16140 0.16392 0.17018 Eigenvalues --- 0.19133 0.19411 0.20664 0.22053 0.22245 Eigenvalues --- 0.22744 0.22935 0.23079 0.23588 0.24003 Eigenvalues --- 0.24179 0.24601 0.24949 0.24994 0.25098 Eigenvalues --- 0.25143 0.25591 0.25801 0.26173 0.26301 Eigenvalues --- 0.29423 0.30023 0.30452 0.31211 0.32722 Eigenvalues --- 0.33672 0.34316 0.34744 0.34953 0.35015 Eigenvalues --- 0.35080 0.35171 0.35351 0.35840 0.35949 Eigenvalues --- 0.35973 0.35992 0.36029 0.36077 0.36190 Eigenvalues --- 0.36398 0.36481 0.36587 0.37055 0.38501 Eigenvalues --- 0.39129 0.40117 0.41378 0.42263 0.42917 Eigenvalues --- 0.43252 0.43935 0.46106 0.46303 0.46846 Eigenvalues --- 0.47225 0.47592 0.47642 0.47958 0.48397 Eigenvalues --- 0.48859 0.49359 0.50212 0.52494 0.52738 Eigenvalues --- 0.53465 0.54059 0.54528 0.55896 0.60164 Eigenvalues --- 0.63852 0.67416 1.28665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.11570747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97955078D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003607 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -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 0.000036 0.000004 NO Predicted change in Energy=-1.404846D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103198 6.706965 2 9 0 -1.697974 11.030853 3.033312 3 9 0 2.321146 9.169680 -0.074237 4 8 0 1.177309 8.315311 4.492343 5 7 0 1.079642 11.286669 4.980771 6 7 0 2.365441 11.070324 5.325522 7 7 0 2.158583 13.025054 4.211878 8 7 0 -0.480507 7.326298 6.511773 9 7 0 3.577041 4.015001 12.028591 10 6 0 2.968303 12.140089 4.844128 11 6 0 0.977260 12.448357 4.315563 12 6 0 0.046910 10.313805 5.240854 13 6 0 0.063481 9.133611 4.239505 14 6 0 -1.258129 8.319259 4.395881 15 6 0 -1.262499 7.089582 3.487094 16 6 0 -1.427897 7.895381 5.824324 17 6 0 -2.170521 7.374872 8.072296 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820724 4.525148 11.313069 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209359 6.270750 10.078595 22 6 0 0.686375 5.659842 10.934074 23 6 0 1.889804 5.153198 10.432556 24 6 0 2.181354 5.264823 9.070378 25 6 0 1.275694 5.875473 8.223212 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221334 9.171607 1.995012 28 6 0 1.317704 9.627940 0.693630 29 6 0 0.424063 10.533386 0.153379 30 6 0 -0.604303 11.000354 0.960178 31 6 0 -0.697946 10.542408 2.259039 32 1 0 4.028997 12.289442 4.960306 33 1 0 0.037498 12.824259 3.946785 34 1 0 0.991857 7.854072 5.328292 35 1 0 -2.085136 8.975078 4.125308 36 1 0 -2.727349 7.232246 8.982026 37 1 0 -1.127555 6.672549 10.482519 38 1 0 0.464505 5.577954 11.988015 39 1 0 3.110652 4.872275 8.683972 40 1 0 1.494882 5.956666 7.169168 41 1 0 1.937676 8.464726 2.381704 42 1 0 0.534553 10.864825 -0.868154 43 1 0 -1.328849 11.713569 0.596331 44 1 0 -0.907560 10.831524 5.209440 45 1 0 0.199131 9.921041 6.243299 46 1 0 -0.412077 6.452173 3.721667 47 1 0 -2.178027 6.518115 3.627609 48 1 0 -1.197664 7.387408 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382595 3.401940 5.619260 3.012818 0.000000 6 N 6.201958 4.665526 5.724667 3.113831 1.348680 7 N 7.487690 4.498766 5.767245 4.819050 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523557 9 N 9.328373 12.568333 13.214630 9.002578 10.430049 10 C 7.364369 5.126754 5.782081 4.237965 2.077026 11 C 6.297013 3.287912 5.641463 4.141660 1.342573 12 C 3.966832 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752979 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301182 17 C 1.711870 6.243465 9.474303 4.990837 5.951743 18 C 2.538386 6.275025 8.760666 4.097471 5.467118 19 C 8.171588 11.458499 12.308209 7.974237 9.425897 20 C 3.975442 7.546962 9.488464 4.771021 6.242611 21 C 4.688198 8.631951 10.857590 6.108133 7.266965 22 C 6.059624 9.846569 11.669377 6.984872 8.201077 23 C 6.749036 10.107808 11.256593 6.767033 8.246077 24 C 6.283986 9.205566 9.944418 5.592136 7.362152 25 C 4.971895 7.896562 8.988461 4.458909 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603003 29 C 7.740921 3.611721 2.347430 4.930907 4.929598 30 C 6.833824 2.344127 3.602726 4.781191 4.368389 31 C 5.531203 1.355778 4.055055 3.669359 3.334902 32 H 8.283853 6.172160 6.164114 4.913740 3.115231 33 H 6.208952 2.657556 5.894032 4.682673 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451261 35 H 2.844880 2.359780 6.090104 3.348664 4.011370 36 H 2.442369 7.132757 10.547837 6.047862 6.851392 37 H 4.410474 8.649328 11.383071 6.625200 7.512061 38 H 6.753045 10.705005 12.721853 8.011636 9.059210 39 H 7.106784 9.642661 9.787606 5.758651 7.680048 40 H 4.915171 7.283337 7.967000 3.581822 5.776715 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970602 5.889398 43 H 7.269887 2.557583 4.499277 5.745250 5.020597 44 H 3.696817 2.323794 6.411202 3.345480 2.051443 45 H 3.624935 3.890335 6.706620 2.569250 2.057721 46 H 4.223801 4.805379 5.409644 2.567366 5.213725 47 H 3.538347 4.576947 6.401330 3.903327 5.931490 48 H 4.648439 3.724850 4.678738 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688059 0.000000 9 N 9.806972 12.012247 7.606817 0.000000 10 C 1.318931 1.355931 6.152066 10.862970 0.000000 11 C 2.201372 1.318656 5.760548 11.720544 2.082946 12 C 2.440303 3.587315 3.289164 9.910102 3.468032 13 C 3.198330 4.419677 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463264 10.008185 5.715103 15 C 5.691052 6.889045 3.133086 10.287437 6.726727 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463443 8.097440 2.300813 7.744383 7.715950 18 C 5.740822 7.617392 1.376349 6.843739 7.045097 19 C 8.882418 11.095664 6.465061 1.159412 9.992813 20 C 6.220454 8.289004 2.455742 5.377784 7.515786 21 C 7.228915 9.254520 3.729601 4.819513 8.482118 22 C 7.971728 10.079765 4.867796 3.501345 9.180863 23 C 7.830735 10.036692 5.070826 2.586423 9.011678 24 C 6.910983 9.155694 4.228669 3.501574 8.108623 25 C 6.047366 8.245411 2.849238 4.820629 7.316320 26 C 3.621384 4.165714 4.409970 11.310403 4.258630 27 C 4.000801 4.543346 5.167452 11.524437 4.470039 28 C 4.963128 4.962412 6.510138 12.848775 5.124647 29 C 5.550524 5.068371 7.178637 13.908676 5.572951 30 C 5.280199 4.722976 6.658394 13.740034 5.398850 31 C 4.366504 4.258740 5.336327 12.503068 4.762001 32 H 2.094528 2.144695 6.882984 10.891799 1.077439 33 H 3.224364 2.146997 6.088930 12.467838 3.140531 34 H 3.497288 5.417258 1.961384 8.143442 4.744544 35 H 5.063418 5.866767 3.314894 10.914416 6.005934 36 H 7.351012 8.954511 3.340553 7.705683 8.581934 37 H 7.624701 9.511780 4.075891 5.620153 8.857850 38 H 8.841296 10.899427 5.825718 3.483151 10.018271 39 H 7.088747 9.347399 4.861800 3.484095 8.221057 40 H 5.505125 7.690785 2.492031 5.632002 6.768420 41 H 3.954515 4.918835 4.919461 10.749418 4.542469 42 H 6.461889 5.754198 8.247111 14.916530 6.338739 43 H 6.035461 5.191758 7.413520 14.629842 6.057328 44 H 3.283753 3.899735 3.763649 10.633788 4.107080 45 H 2.618410 4.195357 2.695677 8.930912 3.814469 46 H 5.622658 7.074699 2.924631 9.531938 6.711131 47 H 6.651964 7.841417 3.442839 10.486319 7.718241 48 H 5.879932 6.795550 4.132809 11.228149 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644501 4.772234 3.903890 4.682945 18 C 6.703041 4.263520 4.238403 3.656515 4.326017 19 C 10.730363 8.835972 8.881196 8.881431 9.192112 20 C 7.544416 5.242689 5.249834 4.912717 5.438188 21 C 8.531321 6.309969 6.508870 6.131032 6.725138 22 C 9.485422 7.381128 7.567848 7.321309 7.829417 23 C 9.563978 7.548635 7.585053 7.508320 7.869310 24 C 8.698349 6.686802 6.541425 6.558243 6.809033 25 C 7.652554 5.486635 5.287234 5.200078 5.508838 26 C 3.289613 2.527682 1.516853 2.516190 3.004268 27 C 4.022639 3.635847 2.525830 3.555054 3.567992 28 C 4.603157 4.771014 3.793503 4.696193 4.572106 29 C 4.614858 5.106159 4.334260 5.072568 5.081135 30 C 3.982043 4.384018 3.832055 4.406791 4.702410 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702330 4.709073 5.898121 34 H 4.704603 2.636449 1.919521 2.479562 3.009414 35 H 4.634451 2.753589 2.157482 1.089609 2.153866 36 H 7.918827 5.584701 5.821978 4.936895 5.688621 37 H 8.707557 6.489466 6.815469 6.306811 7.009144 38 H 10.311735 8.253900 8.534807 8.253649 8.805295 39 H 9.001743 7.131047 6.870045 7.025359 7.144819 40 H 7.110067 4.979928 4.552451 4.566403 4.737543 41 H 4.531174 3.894719 2.722396 3.780376 3.654316 42 H 5.438244 6.153162 5.413612 6.115855 6.037387 43 H 4.437425 5.042187 4.676268 5.095382 5.453638 44 H 2.639263 1.086292 2.183255 2.663879 4.134560 45 H 3.272458 1.087350 2.157228 2.846447 4.213096 46 H 6.183623 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818358 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534412 7.363122 28 C 6.071582 8.466921 7.874917 11.877291 8.739321 29 C 6.522916 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682328 9.047120 31 C 4.500093 6.782015 6.560215 11.426457 7.714714 32 H 7.059178 8.501265 7.732617 10.104543 8.038557 33 H 5.474155 7.182689 7.017657 11.440444 8.010803 34 H 2.470418 4.214242 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801497 6.920575 42 H 7.580110 9.971402 9.579873 13.921218 10.586377 43 H 6.474587 8.684628 8.601609 13.555104 9.809005 44 H 3.044630 4.662559 4.599617 9.535448 5.744041 45 H 2.631740 3.929816 3.455187 7.854361 4.314531 46 H 2.745160 4.782413 4.140491 8.473123 5.014409 47 H 2.699095 4.526515 4.395805 9.382203 5.560865 48 H 3.427876 5.713622 5.374978 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015540 9.053887 8.999618 7.885106 6.674503 27 C 8.706674 9.619018 9.369451 8.139128 7.046838 28 C 10.083661 11.000503 10.733000 9.484334 8.412929 29 C 10.820407 11.834003 11.694285 10.505175 9.356475 30 C 10.279624 11.387077 11.407705 10.316566 9.085727 31 C 8.923634 10.050474 10.126521 9.085021 7.826039 32 H 8.965779 9.529461 9.243789 8.345762 7.704948 33 H 8.978225 10.028566 10.214766 9.380427 8.252671 34 H 5.149293 6.027666 5.844189 4.703437 3.517951 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267312 5.289037 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705442 7.418701 6.423835 42 H 11.894968 12.899903 12.734420 11.525902 10.396916 43 H 10.990490 12.148155 12.253551 11.212374 9.951699 44 H 6.707967 7.877713 8.206678 7.445562 6.197730 45 H 5.310460 6.355989 6.568149 5.796719 4.630946 46 H 6.362746 7.338474 7.212629 6.061715 4.842009 47 H 6.749228 7.894673 8.044723 7.085103 5.784526 48 H 7.780707 8.868334 8.852751 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138765 5.137785 5.713075 6.259859 6.255417 33 H 3.393756 4.307291 4.736919 4.448309 3.557859 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234991 8.256609 9.528867 9.938508 9.113507 37 H 8.326234 9.154253 10.513609 11.135740 10.472758 38 H 10.034506 10.646467 12.028860 12.830298 12.335232 39 H 8.101116 8.172879 9.469771 10.584751 10.536186 40 H 5.845700 6.097751 7.445954 8.444780 8.270243 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176191 5.236970 4.263413 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360044 3.611744 4.716635 5.485263 5.324352 47 H 3.995957 4.611080 5.522625 5.912998 5.448143 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717776 0.000000 33 H 2.931929 4.152748 0.000000 34 H 4.416209 5.388148 5.246154 0.000000 35 H 2.804244 7.004631 4.399278 3.488798 0.000000 36 H 7.763647 9.348673 8.016773 5.250613 5.199770 37 H 9.098681 9.414582 9.050785 5.696838 6.828816 38 H 10.984083 10.350767 10.832944 7.057672 8.936626 39 H 9.377398 8.350054 9.752911 4.963969 8.038073 40 H 7.067311 7.169719 7.724737 2.691098 5.585017 41 H 3.358320 5.064708 5.006565 3.154338 4.414026 42 H 3.376735 6.943459 5.222077 6.904325 5.947149 43 H 2.129379 6.934149 3.784980 6.532446 4.530451 44 H 2.971934 5.153366 2.541343 3.533714 2.451208 45 H 4.131001 4.682229 3.705237 2.395415 3.255549 46 H 4.353278 7.438486 6.391892 2.552958 3.054030 47 H 4.500952 8.579712 6.691628 3.837352 2.508585 48 H 3.199573 7.595340 5.774859 3.652637 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844815 10.138289 7.348480 5.422752 42 H 10.993711 12.213745 13.900972 11.566765 9.466298 43 H 9.610304 11.099059 13.062632 11.485748 9.182460 44 H 5.522576 6.719437 8.685139 7.983172 5.777240 45 H 4.826441 5.503070 7.206566 6.318534 4.272291 46 H 5.800032 6.802175 8.358538 6.287302 3.970803 47 H 5.429689 6.936652 8.818349 7.499715 5.133042 48 H 6.718211 8.072418 9.857029 7.990506 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371529 6.436930 6.187931 4.651633 4.331886 47 H 4.720232 6.816441 6.074743 4.766737 4.906385 48 H 3.315814 5.104012 4.705298 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6468424549 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069904359 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000007 0.000015 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1642 1370. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 1714 1604. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000173 0.000005620 0.000002241 2 9 0.000002870 0.000004308 0.000002025 3 9 -0.000002803 -0.000002398 -0.000001216 4 8 -0.000000957 -0.000001283 -0.000000734 5 7 0.000004958 -0.000001121 0.000000038 6 7 0.000004961 -0.000003831 -0.000000838 7 7 0.000007210 -0.000003151 -0.000000209 8 7 -0.000001341 0.000001254 0.000000302 9 7 -0.000003673 -0.000007422 -0.000003350 10 6 0.000006032 -0.000004835 -0.000001059 11 6 0.000006424 -0.000000624 0.000000292 12 6 0.000003008 0.000000475 0.000000639 13 6 0.000000224 0.000000499 0.000000421 14 6 -0.000001100 0.000003215 0.000001097 15 6 -0.000004062 0.000003386 0.000000817 16 6 -0.000001035 0.000003239 0.000001104 17 6 -0.000000338 0.000004033 0.000001455 18 6 -0.000001170 0.000001732 0.000000615 19 6 -0.000003158 -0.000005933 -0.000002609 20 6 -0.000001601 -0.000000270 -0.000000269 21 6 -0.000000922 -0.000000025 -0.000000112 22 6 -0.000001416 -0.000001896 -0.000000888 23 6 -0.000002650 -0.000003986 -0.000001946 24 6 -0.000003391 -0.000004216 -0.000002001 25 6 -0.000002894 -0.000002344 -0.000001269 26 6 0.000000286 0.000000797 0.000000416 27 6 -0.000001101 -0.000000917 -0.000000668 28 6 -0.000001359 -0.000000753 -0.000000410 29 6 -0.000000012 0.000000979 0.000000416 30 6 0.000001419 0.000002784 0.000001066 31 6 0.000001184 0.000002847 0.000001170 32 1 0.000006582 -0.000006723 -0.000001794 33 1 0.000006854 0.000000881 0.000001211 34 1 -0.000001387 -0.000001219 -0.000000545 35 1 -0.000000130 0.000004802 0.000001799 36 1 0.000000132 0.000004879 0.000001862 37 1 0.000000166 0.000001515 0.000000617 38 1 -0.000000805 -0.000001727 -0.000000731 39 1 -0.000004438 -0.000005815 -0.000002792 40 1 -0.000003495 -0.000002507 -0.000001413 41 1 -0.000002346 -0.000002252 -0.000001154 42 1 -0.000000200 0.000001061 0.000000396 43 1 0.000002433 0.000004152 0.000001923 44 1 0.000004006 0.000002370 0.000001373 45 1 0.000003139 0.000000075 0.000000485 46 1 -0.000005029 0.000001764 0.000000078 47 1 -0.000004995 0.000005054 0.000001341 48 1 -0.000004251 0.000003524 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007422 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000341 RMS 0.000000067 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 37 DE= -3.50D-11 DEPred=-1.40D-11 R= 2.49D+00 Trust test= 2.49D+00 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00129 0.00242 0.00331 0.00386 0.00691 Eigenvalues --- 0.00852 0.01138 0.01330 0.01683 0.01780 Eigenvalues --- 0.01834 0.01894 0.01938 0.02113 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02244 Eigenvalues --- 0.02248 0.02256 0.02265 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02316 0.02322 0.02563 Eigenvalues --- 0.02608 0.02656 0.03577 0.03849 0.04687 Eigenvalues --- 0.04834 0.04972 0.05398 0.05454 0.05614 Eigenvalues --- 0.05697 0.05970 0.06026 0.06588 0.06935 Eigenvalues --- 0.07512 0.08310 0.08539 0.09624 0.12751 Eigenvalues --- 0.15560 0.15650 0.15714 0.15897 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16058 0.16072 0.16142 0.16423 0.17011 Eigenvalues --- 0.19151 0.19426 0.20693 0.22053 0.22249 Eigenvalues --- 0.22790 0.22950 0.23086 0.23596 0.24001 Eigenvalues --- 0.24187 0.24601 0.24949 0.24997 0.25092 Eigenvalues --- 0.25143 0.25607 0.25813 0.26221 0.26337 Eigenvalues --- 0.29485 0.30020 0.30497 0.31309 0.32743 Eigenvalues --- 0.33699 0.34275 0.34768 0.34956 0.35018 Eigenvalues --- 0.35086 0.35189 0.35357 0.35843 0.35949 Eigenvalues --- 0.35975 0.35992 0.36030 0.36083 0.36200 Eigenvalues --- 0.36399 0.36482 0.36597 0.37039 0.38499 Eigenvalues --- 0.39135 0.40113 0.41368 0.42270 0.42919 Eigenvalues --- 0.43277 0.43986 0.46117 0.46340 0.46880 Eigenvalues --- 0.47249 0.47600 0.47725 0.47982 0.48410 Eigenvalues --- 0.48854 0.49408 0.50224 0.52520 0.52860 Eigenvalues --- 0.53566 0.54073 0.54525 0.55886 0.60175 Eigenvalues --- 0.63824 0.67349 1.28736 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.18429884D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33433 0.66567 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 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-0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-3.296456D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103179 6.706958 2 9 0 -1.697963 11.030863 3.033325 3 9 0 2.321133 9.169675 -0.074246 4 8 0 1.177307 8.315296 4.492335 5 7 0 1.079655 11.286661 4.980766 6 7 0 2.365461 11.070306 5.325487 7 7 0 2.158587 13.025052 4.211874 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577045 4.015029 12.028607 10 6 0 2.968317 12.140075 4.844095 11 6 0 0.977264 12.448358 4.315576 12 6 0 0.046924 10.313797 5.240857 13 6 0 0.063484 9.133605 4.239504 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262512 7.089588 3.487092 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820726 4.525169 11.313082 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209379 6.270721 10.078592 22 6 0 0.686356 5.659820 10.934074 23 6 0 1.889805 5.153212 10.432565 24 6 0 2.181371 5.264864 9.070393 25 6 0 1.275709 5.875507 8.223223 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995007 28 6 0 1.317697 9.627939 0.693627 29 6 0 0.424061 10.533394 0.153383 30 6 0 -0.604299 11.000365 0.960187 31 6 0 -0.697940 10.542415 2.259046 32 1 0 4.029013 12.289422 4.960253 33 1 0 0.037496 12.824269 3.946822 34 1 0 0.991856 7.854060 5.328286 35 1 0 -2.085134 8.975087 4.125314 36 1 0 -2.727362 7.232219 8.982016 37 1 0 -1.127591 6.672492 10.482509 38 1 0 0.464473 5.577910 11.988010 39 1 0 3.110684 4.872343 8.683993 40 1 0 1.494910 5.956720 7.169183 41 1 0 1.937667 8.464713 2.381694 42 1 0 0.534549 10.864836 -0.868150 43 1 0 -1.328841 11.713588 0.596345 44 1 0 -0.907544 10.831518 5.209453 45 1 0 0.199153 9.921029 6.243299 46 1 0 -0.412093 6.452173 3.721659 47 1 0 -2.178043 6.518125 3.627608 48 1 0 -1.197681 7.387416 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382617 3.401929 5.619257 3.012824 0.000000 6 N 6.201988 4.665509 5.724638 3.113829 1.348680 7 N 7.487708 4.498749 5.767250 4.819063 2.185702 8 N 2.551101 5.225475 7.390730 2.793671 4.523554 9 N 9.328374 12.568322 13.214641 9.002578 10.430035 10 C 7.364396 5.126734 5.782059 4.237970 2.077026 11 C 6.297027 3.287901 5.641479 4.141674 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752967 3.991137 5.463735 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474306 4.990844 5.951761 18 C 2.538386 6.275023 8.760671 4.097475 5.467124 19 C 8.171589 11.458489 12.308219 7.974238 9.425886 20 C 3.975443 7.546957 9.488470 4.771024 6.242612 21 C 4.688197 8.631953 10.857603 6.108146 7.266986 22 C 6.059623 9.846568 11.669391 6.984882 8.201091 23 C 6.749036 10.107800 11.256603 6.767035 8.246069 24 C 6.283988 9.205551 9.944421 5.592128 7.362123 25 C 4.971897 7.896548 8.988462 4.458899 6.311303 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613479 2.343369 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740923 3.611721 2.347430 4.930907 4.929589 30 C 6.833828 2.344127 3.602726 4.781191 4.368378 31 C 5.531209 1.355778 4.055056 3.669359 3.334892 32 H 8.283883 6.172137 6.164078 4.913742 3.115231 33 H 6.208957 2.657555 5.894069 4.682691 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047870 6.851414 37 H 4.410472 8.649339 11.383088 6.625220 7.512101 38 H 6.753044 10.705009 12.721870 8.011651 9.059236 39 H 7.106786 9.642640 9.787605 5.758634 7.680002 40 H 4.915174 7.283316 7.966994 3.581797 5.776666 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970602 5.889388 43 H 7.269892 2.557584 4.499277 5.745250 5.020584 44 H 3.696831 2.323797 6.411205 3.345480 2.051442 45 H 3.624964 3.890336 6.706617 2.569249 2.057723 46 H 4.223790 4.805379 5.409643 2.567365 5.213726 47 H 3.538327 4.576948 6.401330 3.903326 5.931490 48 H 4.648428 3.724851 4.678738 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688058 0.000000 9 N 9.806971 12.012237 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862970 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289156 9.910084 3.468032 13 C 3.198322 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715100 15 C 5.691046 6.889046 3.133094 10.287454 6.726722 16 C 4.971778 6.463467 1.301534 8.865647 6.189103 17 C 6.463475 8.097457 2.300813 7.744383 7.715979 18 C 5.740842 7.617400 1.376349 6.843739 7.045115 19 C 8.882420 11.095656 6.465062 1.159412 9.992816 20 C 6.220470 8.289008 2.455742 5.377784 7.515800 21 C 7.228957 9.254546 3.729603 4.819513 8.482159 22 C 7.971762 10.079785 4.867798 3.501345 9.180898 23 C 7.830741 10.036688 5.070827 2.586423 9.011684 24 C 6.910960 9.155667 4.228669 3.501574 8.108601 25 C 6.047344 8.245386 2.849237 4.820629 7.316300 26 C 3.621364 4.165713 4.409969 11.310402 4.258615 27 C 4.000777 4.543351 5.167453 11.524442 4.470023 28 C 4.963100 4.962412 6.510140 12.848781 5.124622 29 C 5.550493 5.068362 7.178638 13.908678 5.572921 30 C 5.280171 4.722961 6.658393 13.740031 5.398820 31 C 4.366481 4.258728 5.336325 12.503063 4.761978 32 H 2.094528 2.144695 6.882991 10.891808 1.077439 33 H 3.224365 2.146997 6.088921 12.467813 3.140531 34 H 3.497290 5.417268 1.961385 8.143443 4.744551 35 H 5.063413 5.866760 3.314893 10.914416 6.005927 36 H 7.351051 8.954533 3.340553 7.705684 8.581969 37 H 7.624766 9.511826 4.075894 5.620153 8.857914 38 H 8.841345 10.899460 5.825720 3.483151 10.018321 39 H 7.088700 9.347352 4.861799 3.484095 8.221010 40 H 5.505074 7.690738 2.492030 5.632001 6.768371 41 H 3.954496 4.918847 4.919463 10.749427 4.542460 42 H 6.461857 5.754187 8.247112 14.916533 6.338706 43 H 6.035433 5.191737 7.413519 14.629836 6.057296 44 H 3.283755 3.899733 3.763635 10.633763 4.107080 45 H 2.618416 4.195357 2.695669 8.930889 3.814473 46 H 5.622653 7.074704 2.924642 9.531960 6.711130 47 H 6.651960 7.841417 3.442848 10.486339 7.718237 48 H 5.879920 6.795550 4.132817 11.228167 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054216 4.644514 4.772240 3.903890 4.682939 18 C 6.703042 4.263521 4.238405 3.656516 4.326020 19 C 10.730348 8.835955 8.881192 8.881434 9.192127 20 C 7.544412 5.242683 5.249833 4.912718 5.438196 21 C 8.531335 6.309979 6.508879 6.131035 6.725140 22 C 9.485430 7.381131 7.567854 7.321312 7.829423 23 C 9.563966 7.548621 7.585050 7.508323 7.869324 24 C 8.698318 6.686773 6.541414 6.558244 6.809053 25 C 7.652526 5.486606 5.287222 5.200079 5.508857 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022654 3.635847 2.525830 3.555054 3.567991 28 C 4.603170 4.771013 3.793503 4.696192 4.572106 29 C 4.614864 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824373 3.702342 4.709076 5.898130 34 H 4.704611 2.636446 1.919520 2.479563 3.009417 35 H 4.634446 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584716 5.821985 4.936894 5.688614 37 H 8.707589 6.489492 6.815486 6.306815 7.009140 38 H 10.311753 8.253911 8.534817 8.253653 8.805298 39 H 9.001697 7.131005 6.870027 7.025360 7.144845 40 H 7.110021 4.979882 4.552428 4.566403 4.737570 41 H 4.531192 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037388 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846452 4.213099 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071582 8.466924 7.874920 11.877297 8.739325 29 C 6.522917 8.911642 8.507866 12.898901 9.517925 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782018 6.560216 11.426453 7.714713 32 H 7.059187 8.501300 7.732640 10.104555 8.038578 33 H 5.474152 7.182688 7.017650 11.440421 8.010790 34 H 2.470420 4.214248 3.203601 7.088305 3.802834 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825384 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474588 8.684631 8.601610 13.555099 9.809004 44 H 3.044625 4.662564 4.599609 9.535425 5.744027 45 H 2.631747 3.929837 3.455191 7.854340 4.314524 46 H 2.745161 4.782408 4.140496 8.473144 5.014420 47 H 2.699094 4.526504 4.395806 9.382221 5.560873 48 H 3.427876 5.713617 5.374981 10.150568 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885098 6.674494 27 C 8.706686 9.619029 9.369456 8.139125 7.046834 28 C 10.083672 11.000514 10.733006 9.484333 8.412926 29 C 10.820416 11.834011 11.694287 10.505171 9.356470 30 C 10.279630 11.387081 11.407704 10.316558 9.085719 31 C 8.923640 10.050478 10.126517 9.085011 7.826029 32 H 8.965831 9.529508 9.243804 8.345745 7.704932 33 H 8.978226 10.028561 10.214746 9.380394 8.252641 34 H 5.149304 6.027676 5.844190 4.703429 3.517941 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705450 7.418701 6.423834 42 H 11.894977 12.899911 12.734423 11.525899 10.396912 43 H 10.990495 12.148158 12.253548 11.212364 9.951690 44 H 6.707967 7.877707 8.206657 7.445528 6.197697 45 H 5.310473 6.355992 6.568131 5.796682 4.630910 46 H 6.362752 7.338484 7.212648 6.061742 4.842034 47 H 6.749225 7.894676 8.044738 7.085130 5.784552 48 H 7.780711 8.868341 8.852766 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138744 5.137761 5.713040 6.259818 6.255380 33 H 3.393779 4.307322 4.736952 4.448339 3.557880 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326250 9.154270 10.513625 11.135755 10.472771 38 H 10.034517 10.646481 12.028874 12.830310 12.335241 39 H 8.101101 8.172871 9.469765 10.584741 10.536172 40 H 5.845683 6.097738 7.445944 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124757 5.451768 46 H 3.360044 3.611742 4.716635 5.485263 5.324352 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664145 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717748 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388155 5.246163 0.000000 35 H 2.804243 7.004623 4.399275 3.488798 0.000000 36 H 7.763651 9.348716 8.016773 5.250620 5.199769 37 H 9.098695 9.414658 9.050801 5.696857 6.828818 38 H 10.984091 10.350832 10.832947 7.057685 8.936627 39 H 9.377381 8.350008 9.752866 4.963954 8.038071 40 H 7.067294 7.169670 7.724694 2.691072 5.585015 41 H 3.358320 5.064691 5.006596 3.154340 4.414025 42 H 3.376735 6.943414 5.222106 6.904326 5.947148 43 H 2.129379 6.934109 3.784994 6.532446 4.530451 44 H 2.971937 5.153367 2.541337 3.533709 2.451206 45 H 4.131001 4.682235 3.705232 2.395410 3.255555 46 H 4.353278 7.438482 6.391904 2.552961 3.054030 47 H 4.500953 8.579707 6.691634 3.837354 2.508586 48 H 3.199574 7.595327 5.774873 3.652641 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844833 10.138306 7.348474 5.422741 42 H 10.993714 12.213759 13.900984 11.566757 9.466289 43 H 9.610307 11.099071 13.062639 11.485732 9.182445 44 H 5.522583 6.719452 8.685141 7.983129 5.777195 45 H 4.826465 5.503103 7.206579 6.318483 4.272236 46 H 5.800026 6.802174 8.358545 6.287335 3.970839 47 H 5.429675 6.936638 8.818346 7.499751 5.133081 48 H 6.718204 8.072416 9.857033 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187932 4.651630 4.331888 47 H 4.720231 6.816443 6.074745 4.766734 4.906390 48 H 3.315814 5.104013 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468592778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070072560 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2367 1182. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000107 0.000005702 0.000002205 2 9 0.000002904 0.000004292 0.000002001 3 9 -0.000002707 -0.000002433 -0.000001292 4 8 -0.000001086 -0.000001339 -0.000000634 5 7 0.000004626 -0.000001347 0.000000111 6 7 0.000004567 -0.000003702 -0.000000838 7 7 0.000007509 -0.000003134 -0.000000256 8 7 -0.000001494 0.000001262 0.000000332 9 7 -0.000003639 -0.000007464 -0.000003320 10 6 0.000006232 -0.000004579 -0.000001137 11 6 0.000006477 -0.000000959 0.000000436 12 6 0.000003160 0.000000571 0.000000592 13 6 0.000000261 0.000000857 0.000000305 14 6 -0.000001122 0.000003180 0.000001080 15 6 -0.000004050 0.000003378 0.000000809 16 6 -0.000000896 0.000003150 0.000001086 17 6 -0.000000202 0.000004015 0.000001531 18 6 -0.000001107 0.000001697 0.000000552 19 6 -0.000003164 -0.000005925 -0.000002627 20 6 -0.000001643 -0.000000226 -0.000000308 21 6 -0.000000829 -0.000000040 -0.000000143 22 6 -0.000001417 -0.000001852 -0.000000878 23 6 -0.000002740 -0.000003956 -0.000001866 24 6 -0.000003437 -0.000004225 -0.000002107 25 6 -0.000002953 -0.000002351 -0.000001251 26 6 0.000000083 0.000000910 0.000000345 27 6 -0.000001299 -0.000000842 -0.000000444 28 6 -0.000001403 -0.000000695 -0.000000476 29 6 -0.000000075 0.000001032 0.000000397 30 6 0.000001372 0.000002714 0.000001273 31 6 0.000001531 0.000002552 0.000001162 32 1 0.000006571 -0.000006706 -0.000001770 33 1 0.000006839 0.000000885 0.000001170 34 1 -0.000001316 -0.000001190 -0.000000615 35 1 -0.000000116 0.000004751 0.000001831 36 1 0.000000126 0.000004862 0.000001886 37 1 0.000000162 0.000001582 0.000000633 38 1 -0.000000772 -0.000001698 -0.000000762 39 1 -0.000004434 -0.000005864 -0.000002793 40 1 -0.000003515 -0.000002539 -0.000001400 41 1 -0.000002282 -0.000002273 -0.000001149 42 1 -0.000000185 0.000001051 0.000000389 43 1 0.000002417 0.000004161 0.000001894 44 1 0.000004105 0.000002332 0.000001406 45 1 0.000003137 0.000000087 0.000000397 46 1 -0.000005061 0.000001771 0.000000064 47 1 -0.000005001 0.000005043 0.000001336 48 1 -0.000004242 0.000003502 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000028 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 38 DE= 4.37D-11 DEPred=-3.30D-11 R=-1.32D+00 Trust test=-1.32D+00 RLast= 7.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00237 0.00293 0.00352 0.00687 Eigenvalues --- 0.00848 0.01127 0.01321 0.01682 0.01768 Eigenvalues --- 0.01830 0.01885 0.01937 0.02111 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02248 0.02256 0.02265 0.02273 0.02282 Eigenvalues --- 0.02298 0.02309 0.02315 0.02322 0.02563 Eigenvalues --- 0.02590 0.02645 0.03578 0.03812 0.04684 Eigenvalues --- 0.04829 0.04970 0.05390 0.05443 0.05613 Eigenvalues --- 0.05697 0.05963 0.05987 0.06564 0.06844 Eigenvalues --- 0.07493 0.08252 0.08503 0.09618 0.12734 Eigenvalues --- 0.15455 0.15609 0.15717 0.15898 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16016 Eigenvalues --- 0.16049 0.16073 0.16142 0.16400 0.17024 Eigenvalues --- 0.19143 0.19412 0.20667 0.22054 0.22242 Eigenvalues --- 0.22742 0.22919 0.23076 0.23586 0.24007 Eigenvalues --- 0.24194 0.24603 0.24949 0.24993 0.25094 Eigenvalues --- 0.25145 0.25610 0.25792 0.26154 0.26313 Eigenvalues --- 0.29415 0.30032 0.30451 0.31264 0.32719 Eigenvalues --- 0.33684 0.34288 0.34749 0.34951 0.35015 Eigenvalues --- 0.35080 0.35162 0.35355 0.35840 0.35949 Eigenvalues --- 0.35975 0.35992 0.36028 0.36079 0.36187 Eigenvalues --- 0.36399 0.36482 0.36585 0.37058 0.38471 Eigenvalues --- 0.39169 0.40089 0.41345 0.42274 0.42918 Eigenvalues --- 0.43239 0.43934 0.46108 0.46330 0.46850 Eigenvalues --- 0.47234 0.47593 0.47673 0.47967 0.48385 Eigenvalues --- 0.48859 0.49358 0.50228 0.52487 0.52759 Eigenvalues --- 0.53475 0.54055 0.54556 0.55891 0.60147 Eigenvalues --- 0.63804 0.67467 1.28680 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.81047805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69303 0.30697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 -0.00000 2.53992 R5 2.65515 0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 -0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 0.00000 1.93953 A26 1.91475 0.00000 -0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 -0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 0.00000 -0.00000 0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 -0.00000 0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 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2.06838 A73 2.07459 0.00000 -0.00000 0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 -0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09994 0.00000 -0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 -0.00000 0.00000 2.12062 A78 2.07783 0.00000 -0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 0.00000 2.12173 A80 2.08362 -0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D6 -0.85111 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-5.266911D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103186 6.706960 2 9 0 -1.697966 11.030859 3.033321 3 9 0 2.321139 9.169678 -0.074243 4 8 0 1.177308 8.315299 4.492338 5 7 0 1.079650 11.286663 4.980768 6 7 0 2.365455 11.070312 5.325494 7 7 0 2.158581 13.025055 4.211876 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577043 4.015020 12.028602 10 6 0 2.968310 12.140081 4.844102 11 6 0 0.977259 12.448359 4.315575 12 6 0 0.046920 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262508 7.089585 3.487092 16 6 0 -1.427898 7.895379 5.824324 17 6 0 -2.170527 7.374860 8.072292 18 6 0 -0.877204 7.027842 7.795476 19 6 0 2.820724 4.525162 11.313078 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209371 6.270733 10.078593 22 6 0 0.686363 5.659831 10.934075 23 6 0 1.889804 5.153207 10.432563 24 6 0 2.181363 5.264847 9.070388 25 6 0 1.275702 5.875492 8.223219 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221332 9.171603 1.995009 28 6 0 1.317701 9.627941 0.693629 29 6 0 0.424063 10.533393 0.153383 30 6 0 -0.604299 11.000362 0.960185 31 6 0 -0.697941 10.542413 2.259045 32 1 0 4.029006 12.289431 4.960264 33 1 0 0.037491 12.824267 3.946816 34 1 0 0.991857 7.854062 5.328287 35 1 0 -2.085134 8.975083 4.125311 36 1 0 -2.727357 7.232230 8.982020 37 1 0 -1.127576 6.672516 10.482513 38 1 0 0.464486 5.577930 11.988013 39 1 0 3.110670 4.872315 8.683986 40 1 0 1.494898 5.956696 7.169177 41 1 0 1.937671 8.464717 2.381697 42 1 0 0.534552 10.864835 -0.868150 43 1 0 -1.328842 11.713583 0.596342 44 1 0 -0.907549 10.831517 5.209450 45 1 0 0.199148 9.921031 6.243299 46 1 0 -0.412087 6.452172 3.721661 47 1 0 -2.178038 6.518121 3.627608 48 1 0 -1.197675 7.387413 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382608 3.401931 5.619257 3.012823 0.000000 6 N 6.201979 4.665512 5.724642 3.113830 1.348680 7 N 7.487700 4.498751 5.767250 4.819062 2.185702 8 N 2.551101 5.225477 7.390730 2.793671 4.523556 9 N 9.328374 12.568325 13.214638 9.002578 10.430040 10 C 7.364386 5.126737 5.782062 4.237969 2.077026 11 C 6.297019 3.287903 5.641476 4.141672 1.342573 12 C 3.966844 2.903793 5.893332 2.414965 1.442444 13 C 3.993453 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752971 3.991137 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243466 9.474305 4.990841 5.951754 18 C 2.538386 6.275023 8.760670 4.097474 5.467122 19 C 8.171589 11.458492 12.308217 7.974237 9.425890 20 C 3.975442 7.546958 9.488469 4.771023 6.242612 21 C 4.688198 8.631951 10.857598 6.108141 7.266977 22 C 6.059623 9.846567 11.669386 6.984878 8.201084 23 C 6.749036 10.107802 11.256600 6.767034 8.246072 24 C 6.283987 9.205556 9.944421 5.592131 7.362135 25 C 4.971896 7.896553 8.988463 4.458903 6.311315 26 C 5.204111 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613479 2.343369 2.640426 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740922 3.611721 2.347430 4.930907 4.929590 30 C 6.833826 2.344127 3.602726 4.781191 4.368379 31 C 5.531206 1.355778 4.055056 3.669359 3.334894 32 H 8.283874 6.172141 6.164083 4.913742 3.115231 33 H 6.208950 2.657555 5.894063 4.682688 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132759 10.547839 6.047867 6.851405 37 H 4.410473 8.649333 11.383082 6.625212 7.512084 38 H 6.753044 10.705005 12.721864 8.011645 9.059224 39 H 7.106786 9.642648 9.787607 5.758641 7.680022 40 H 4.915173 7.283325 7.966998 3.581807 5.776687 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764868 4.498131 2.587612 5.970603 5.889389 43 H 7.269890 2.557584 4.499277 5.745251 5.020586 44 H 3.696823 2.323797 6.411205 3.345480 2.051442 45 H 3.624954 3.890336 6.706617 2.569249 2.057722 46 H 4.223794 4.805380 5.409645 2.567365 5.213726 47 H 3.538335 4.576948 6.401332 3.903326 5.931490 48 H 4.648432 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688059 0.000000 9 N 9.806975 12.012243 7.606817 0.000000 10 C 1.318931 1.355931 6.152071 10.862975 0.000000 11 C 2.201372 1.318656 5.760544 11.720533 2.082946 12 C 2.440303 3.587315 3.289158 9.910089 3.468032 13 C 3.198324 4.419680 2.953895 9.960676 4.224033 14 C 4.643580 5.818271 2.463264 10.008187 5.715101 15 C 5.691047 6.889047 3.133091 10.287448 6.726723 16 C 4.971776 6.463466 1.301534 8.865647 6.189102 17 C 6.463466 8.097450 2.300813 7.744383 7.715970 18 C 5.740837 7.617398 1.376349 6.843739 7.045111 19 C 8.882423 11.095661 6.465062 1.159412 9.992819 20 C 6.220468 8.289008 2.455742 5.377784 7.515798 21 C 7.228944 9.254536 3.729602 4.819513 8.482146 22 C 7.971752 10.079777 4.867797 3.501345 9.180888 23 C 7.830742 10.036691 5.070827 2.586424 9.011686 24 C 6.910973 9.155680 4.228669 3.501574 8.108614 25 C 6.047357 8.245398 2.849238 4.820629 7.316313 26 C 3.621367 4.165714 4.409969 11.310402 4.258617 27 C 4.000780 4.543350 5.167453 11.524440 4.470026 28 C 4.963104 4.962412 6.510140 12.848779 5.124626 29 C 5.550497 5.068363 7.178638 13.908677 5.572925 30 C 5.280175 4.722963 6.658394 13.740032 5.398825 31 C 4.366484 4.258730 5.336326 12.503064 4.761981 32 H 2.094528 2.144695 6.882992 10.891812 1.077439 33 H 3.224364 2.146997 6.088923 12.467820 3.140531 34 H 3.497291 5.417268 1.961385 8.143442 4.744551 35 H 5.063414 5.866761 3.314894 10.914416 6.005928 36 H 7.351040 8.954523 3.340553 7.705683 8.581958 37 H 7.624744 9.511807 4.075892 5.620153 8.857891 38 H 8.841329 10.899446 5.825719 3.483151 10.018305 39 H 7.088722 9.347375 4.861800 3.484095 8.221034 40 H 5.505098 7.690761 2.492031 5.632002 6.768395 41 H 3.954499 4.918845 4.919463 10.749424 4.542462 42 H 6.461861 5.754189 8.247112 14.916532 6.338711 43 H 6.035437 5.191740 7.413519 14.629838 6.057300 44 H 3.283755 3.899733 3.763638 10.633769 4.107080 45 H 2.618416 4.195357 2.695671 8.930895 3.814472 46 H 5.622654 7.074704 2.924639 9.531954 6.711131 47 H 6.651961 7.841417 3.442845 10.486333 7.718238 48 H 5.879922 6.795550 4.132814 11.228162 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054210 4.644508 4.772237 3.903890 4.682942 18 C 6.703041 4.263519 4.238404 3.656516 4.326019 19 C 10.730353 8.835960 8.881193 8.881433 9.192122 20 C 7.544412 5.242684 5.249833 4.912718 5.438194 21 C 8.531327 6.309973 6.508875 6.131034 6.725140 22 C 9.485425 7.381127 7.567851 7.321311 7.829422 23 C 9.563970 7.548625 7.585051 7.508322 7.869320 24 C 8.698331 6.686783 6.541418 6.558244 6.809046 25 C 7.652538 5.486616 5.287226 5.200079 5.508850 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022652 3.635847 2.525830 3.555054 3.567992 28 C 4.603168 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702340 4.709075 5.898129 34 H 4.704611 2.636447 1.919520 2.479563 3.009416 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918832 5.584709 5.821982 4.936895 5.688617 37 H 8.707573 6.489479 6.815478 6.306813 7.009142 38 H 10.311743 8.253904 8.534812 8.253651 8.805298 39 H 9.001717 7.131020 6.870034 7.025360 7.144836 40 H 7.110041 4.979900 4.552438 4.566404 4.737560 41 H 4.531190 3.894719 2.722396 3.780376 3.654316 42 H 5.438248 6.153161 5.413612 6.115856 6.037389 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846451 4.213099 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534415 7.363125 28 C 6.071583 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911641 8.507866 12.898901 9.517924 30 C 5.829158 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782017 6.560215 11.426454 7.714713 32 H 7.059185 8.501290 7.732635 10.104557 8.038575 33 H 5.474152 7.182683 7.017649 11.440427 8.010792 34 H 2.470420 4.214246 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718492 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971403 9.579874 13.921220 10.586379 43 H 6.474588 8.684629 8.601609 13.555100 9.809004 44 H 3.044625 4.662559 4.599609 9.535430 5.744029 45 H 2.631746 3.929829 3.455189 7.854345 4.314525 46 H 2.745161 4.782411 4.140495 8.473137 5.014417 47 H 2.699094 4.526508 4.395806 9.382216 5.560871 48 H 3.427876 5.713619 5.374981 10.150563 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015544 9.053891 8.999618 7.885102 6.674498 27 C 8.706681 9.619025 9.369454 8.139127 7.046837 28 C 10.083668 11.000510 10.733004 9.484334 8.412928 29 C 10.820412 11.834007 11.694286 10.505173 9.356473 30 C 10.279627 11.387079 11.407704 10.316561 9.085723 31 C 8.923637 10.050476 10.126518 9.085015 7.826033 32 H 8.965816 9.529495 9.243805 8.345759 7.704945 33 H 8.978220 10.028558 10.214751 9.380406 8.252652 34 H 5.149300 6.027672 5.844190 4.703433 3.517945 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286469 9.087152 8.705448 7.418702 6.423836 42 H 11.894973 12.899908 12.734422 11.525901 10.396914 43 H 10.990492 12.148156 12.253548 11.212368 9.951694 44 H 6.707962 7.877705 8.206662 7.445538 6.197707 45 H 5.310466 6.355988 6.568135 5.796694 4.630922 46 H 6.362751 7.338481 7.212643 6.061733 4.842026 47 H 6.749227 7.894677 8.044734 7.085120 5.784543 48 H 7.780710 8.868339 8.852761 7.736739 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138747 5.137764 5.713045 6.259823 6.255385 33 H 3.393775 4.307318 4.736947 4.448334 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234994 8.256612 9.528870 9.938509 9.113508 37 H 8.326243 9.154263 10.513619 11.135748 10.472765 38 H 10.034512 10.646475 12.028869 12.830305 12.335237 39 H 8.101108 8.172875 9.469769 10.584746 10.536179 40 H 5.845691 6.097744 7.445950 8.444775 8.270235 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176194 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324353 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717752 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416209 5.388155 5.246162 0.000000 35 H 2.804243 7.004624 4.399275 3.488798 0.000000 36 H 7.763649 9.348703 8.016767 5.250618 5.199770 37 H 9.098688 9.414633 9.050788 5.696849 6.828817 38 H 10.984087 10.350812 10.832939 7.057680 8.936626 39 H 9.377388 8.350034 9.752884 4.963960 8.038072 40 H 7.067301 7.169696 7.724712 2.691082 5.585016 41 H 3.358320 5.064694 5.006591 3.154340 4.414026 42 H 3.376735 6.943420 5.222101 6.904326 5.947149 43 H 2.129379 6.934115 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395412 3.255554 46 H 4.353278 7.438484 6.391902 2.552960 3.054030 47 H 4.500953 8.579708 6.691632 3.837353 2.508586 48 H 3.199575 7.595329 5.774871 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285786 4.942306 2.466018 0.000000 41 H 8.175926 8.844826 10.138300 7.348478 5.422747 42 H 10.993713 12.213753 13.900978 11.566762 9.466294 43 H 9.610305 11.099065 13.062635 11.485739 9.182452 44 H 5.522577 6.719442 8.685135 7.983144 5.777211 45 H 4.826456 5.503088 7.206571 6.318501 4.272256 46 H 5.800029 6.802176 8.358544 6.287323 3.970826 47 H 5.429681 6.936645 8.818349 7.499738 5.133067 48 H 6.718207 8.072417 9.857033 7.990522 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371529 6.436932 6.187932 4.651630 4.331888 47 H 4.720232 6.816444 6.074745 4.766734 4.906389 48 H 3.315815 5.104014 4.705300 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6468955115 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070434894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2406. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2406. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3124 456. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000095 0.000005689 0.000002190 2 9 0.000002929 0.000004279 0.000001991 3 9 -0.000002711 -0.000002435 -0.000001298 4 8 -0.000001083 -0.000001344 -0.000000651 5 7 0.000004793 -0.000001238 0.000000088 6 7 0.000004458 -0.000003690 -0.000000925 7 7 0.000007453 -0.000002989 -0.000000341 8 7 -0.000001499 0.000001297 0.000000278 9 7 -0.000003610 -0.000007474 -0.000003291 10 6 0.000006294 -0.000004762 -0.000001006 11 6 0.000006326 -0.000001107 0.000000505 12 6 0.000003182 0.000000635 0.000000604 13 6 0.000000228 0.000000836 0.000000295 14 6 -0.000001130 0.000003181 0.000001087 15 6 -0.000004046 0.000003388 0.000000807 16 6 -0.000000850 0.000003161 0.000001136 17 6 -0.000000261 0.000004025 0.000001530 18 6 -0.000001068 0.000001707 0.000000521 19 6 -0.000003323 -0.000005823 -0.000002776 20 6 -0.000001631 -0.000000243 -0.000000310 21 6 -0.000000856 -0.000000049 -0.000000095 22 6 -0.000001328 -0.000001918 -0.000000906 23 6 -0.000002651 -0.000004003 -0.000001833 24 6 -0.000003442 -0.000004215 -0.000001979 25 6 -0.000002903 -0.000002363 -0.000001258 26 6 0.000000145 0.000000865 0.000000321 27 6 -0.000001337 -0.000000835 -0.000000412 28 6 -0.000001357 -0.000000748 -0.000000427 29 6 -0.000000068 0.000001038 0.000000357 30 6 0.000001331 0.000002750 0.000001281 31 6 0.000001496 0.000002560 0.000001231 32 1 0.000006614 -0.000006688 -0.000001786 33 1 0.000006871 0.000000908 0.000001182 34 1 -0.000001319 -0.000001186 -0.000000620 35 1 -0.000000110 0.000004745 0.000001828 36 1 0.000000109 0.000004848 0.000001904 37 1 0.000000143 0.000001560 0.000000623 38 1 -0.000000797 -0.000001710 -0.000000774 39 1 -0.000004448 -0.000005827 -0.000002797 40 1 -0.000003513 -0.000002514 -0.000001405 41 1 -0.000002297 -0.000002264 -0.000001164 42 1 -0.000000182 0.000001058 0.000000370 43 1 0.000002420 0.000004167 0.000001892 44 1 0.000004108 0.000002334 0.000001410 45 1 0.000003127 0.000000083 0.000000386 46 1 -0.000005060 0.000001770 0.000000062 47 1 -0.000005000 0.000005042 0.000001335 48 1 -0.000004242 0.000003498 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000130 RMS 0.000000027 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 39 DE= -1.05D-11 DEPred=-5.27D-12 R= 1.99D+00 Trust test= 1.99D+00 RLast= 2.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00240 0.00319 0.00360 0.00689 Eigenvalues --- 0.00848 0.01130 0.01324 0.01682 0.01777 Eigenvalues --- 0.01832 0.01886 0.01937 0.02112 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02236 0.02243 Eigenvalues --- 0.02248 0.02256 0.02265 0.02273 0.02282 Eigenvalues --- 0.02297 0.02309 0.02315 0.02322 0.02564 Eigenvalues --- 0.02598 0.02642 0.03580 0.03842 0.04688 Eigenvalues --- 0.04833 0.04969 0.05391 0.05445 0.05612 Eigenvalues --- 0.05697 0.05961 0.05984 0.06571 0.06891 Eigenvalues --- 0.07516 0.08320 0.08527 0.09612 0.12742 Eigenvalues --- 0.15550 0.15595 0.15727 0.15895 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16056 0.16073 0.16143 0.16410 0.17027 Eigenvalues --- 0.19150 0.19413 0.20592 0.22054 0.22238 Eigenvalues --- 0.22796 0.22930 0.23082 0.23595 0.23998 Eigenvalues --- 0.24147 0.24601 0.24946 0.24997 0.25088 Eigenvalues --- 0.25147 0.25610 0.25814 0.26225 0.26346 Eigenvalues --- 0.29489 0.30030 0.30458 0.31252 0.32732 Eigenvalues --- 0.33713 0.34250 0.34764 0.34956 0.35011 Eigenvalues --- 0.35082 0.35187 0.35358 0.35843 0.35949 Eigenvalues --- 0.35973 0.35992 0.36028 0.36085 0.36192 Eigenvalues --- 0.36399 0.36482 0.36587 0.37068 0.38471 Eigenvalues --- 0.39131 0.40119 0.41362 0.42270 0.42918 Eigenvalues --- 0.43257 0.43929 0.46117 0.46329 0.46853 Eigenvalues --- 0.47239 0.47586 0.47674 0.47972 0.48420 Eigenvalues --- 0.48858 0.49368 0.50242 0.52439 0.52690 Eigenvalues --- 0.53478 0.54058 0.54565 0.55866 0.60172 Eigenvalues --- 0.63797 0.67340 1.28743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-1.01550595D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.69315506D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002200 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 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 0.000022 0.000004 NO Predicted change in Energy=-4.700591D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103166 6.706954 2 9 0 -1.697958 11.030869 3.033331 3 9 0 2.321125 9.169672 -0.074251 4 8 0 1.177305 8.315290 4.492331 5 7 0 1.079663 11.286656 4.980765 6 7 0 2.365470 11.070295 5.325476 7 7 0 2.158595 13.025047 4.211873 8 7 0 -0.480507 7.326305 6.511777 9 7 0 3.577048 4.015046 12.028615 10 6 0 2.968327 12.140064 4.844084 11 6 0 0.977271 12.448356 4.315581 12 6 0 0.046931 10.313794 5.240858 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258133 8.319264 4.395883 15 6 0 -1.262519 7.089592 3.487090 16 6 0 -1.427900 7.895379 5.824324 17 6 0 -2.170536 7.374840 8.072285 18 6 0 -0.877208 7.027836 7.795475 19 6 0 2.820728 4.525182 11.313088 20 6 0 0.069096 6.385312 8.712491 21 6 0 -0.209390 6.270705 10.078589 22 6 0 0.686347 5.659808 10.934073 23 6 0 1.889806 5.153220 10.432570 24 6 0 2.181381 5.264888 9.070401 25 6 0 1.275718 5.875526 8.223229 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221325 9.171598 1.995004 28 6 0 1.317692 9.627938 0.693625 29 6 0 0.424057 10.533397 0.153384 30 6 0 -0.604299 11.000371 0.960191 31 6 0 -0.697939 10.542419 2.259050 32 1 0 4.029024 12.289408 4.960235 33 1 0 0.037502 12.824272 3.946835 34 1 0 0.991856 7.854056 5.328283 35 1 0 -2.085134 8.975091 4.125317 36 1 0 -2.727369 7.232201 8.982010 37 1 0 -1.127610 6.672460 10.482503 38 1 0 0.464456 5.577886 11.988007 39 1 0 3.110702 4.872383 8.684005 40 1 0 1.494927 5.956752 7.169192 41 1 0 1.937661 8.464707 2.381688 42 1 0 0.534545 10.864840 -0.868149 43 1 0 -1.328839 11.713596 0.596352 44 1 0 -0.907537 10.831517 5.209457 45 1 0 0.199162 9.921025 6.243299 46 1 0 -0.412101 6.452174 3.721654 47 1 0 -2.178051 6.518131 3.627608 48 1 0 -1.197689 7.387422 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647056 4.215470 4.784555 0.000000 5 N 5.382630 3.401927 5.619256 3.012825 0.000000 6 N 6.202003 4.665505 5.724630 3.113827 1.348680 7 N 7.487722 4.498745 5.767252 4.819066 2.185702 8 N 2.551101 5.225473 7.390731 2.793670 4.523550 9 N 9.328374 12.568317 13.214646 9.002579 10.430025 10 C 7.364411 5.126730 5.782052 4.237970 2.077026 11 C 6.297039 3.287900 5.641484 4.141678 1.342573 12 C 3.966864 2.903792 5.893332 2.414966 1.442444 13 C 3.993461 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752959 3.991137 5.463734 2.909569 5.033113 16 C 1.731166 4.206408 7.104379 2.955947 4.301188 17 C 1.711870 6.243471 9.474307 4.990848 5.951772 18 C 2.538386 6.275023 8.760672 4.097477 5.467127 19 C 8.171589 11.458484 12.308224 7.974239 9.425877 20 C 3.975443 7.546955 9.488473 4.771026 6.242611 21 C 4.688197 8.631955 10.857609 6.108153 7.266996 22 C 6.059623 9.846569 11.669398 6.984888 8.201097 23 C 6.749036 10.107796 11.256607 6.767036 8.246062 24 C 6.283988 9.205543 9.944422 5.592123 7.362105 25 C 4.971897 7.896540 8.988462 4.458893 6.311286 26 C 5.204116 2.363733 3.615437 2.349629 2.869889 27 C 6.352222 3.613478 2.343370 2.640425 3.661735 28 C 7.503058 4.066521 1.344068 4.021558 4.602996 29 C 7.740925 3.611721 2.347430 4.930907 4.929587 30 C 6.833830 2.344127 3.602726 4.781191 4.368375 31 C 5.531212 1.355778 4.055056 3.669358 3.334890 32 H 8.283899 6.172132 6.164068 4.913741 3.115231 33 H 6.208967 2.657556 5.894080 4.682696 2.125883 34 H 4.138784 4.753319 5.717095 0.972596 3.451263 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442368 7.132765 10.547841 6.047874 6.851428 37 H 4.410472 8.649346 11.383097 6.625231 7.512122 38 H 6.753043 10.705011 12.721879 8.011659 9.059248 39 H 7.106787 9.642628 9.787603 5.758625 7.679974 40 H 4.915176 7.283304 7.966990 3.581783 5.776637 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889386 43 H 7.269894 2.557584 4.499278 5.745250 5.020582 44 H 3.696843 2.323797 6.411206 3.345480 2.051442 45 H 3.624980 3.890336 6.706617 2.569249 2.057723 46 H 4.223784 4.805379 5.409641 2.567364 5.213726 47 H 3.538315 4.576948 6.401329 3.903325 5.931489 48 H 4.648421 3.724850 4.678737 3.271836 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688055 0.000000 9 N 9.806964 12.012226 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862962 0.000000 11 C 2.201372 1.318656 5.760539 11.720514 2.082946 12 C 2.440303 3.587315 3.289152 9.910075 3.468032 13 C 3.198320 4.419681 2.953892 9.960673 4.224031 14 C 4.643578 5.818271 2.463265 10.008189 5.715099 15 C 5.691043 6.889046 3.133099 10.287462 6.726720 16 C 4.971780 6.463469 1.301534 8.865648 6.189106 17 C 6.463490 8.097468 2.300813 7.744383 7.715993 18 C 5.740848 7.617404 1.376349 6.843739 7.045120 19 C 8.882414 11.095647 6.465063 1.159412 9.992809 20 C 6.220472 8.289007 2.455743 5.377784 7.515802 21 C 7.228973 9.254558 3.729604 4.819513 8.482175 22 C 7.971774 10.079793 4.867798 3.501345 9.180910 23 C 7.830737 10.036681 5.070828 2.586423 9.011680 24 C 6.910941 9.155647 4.228669 3.501574 8.108581 25 C 6.047326 8.245368 2.849237 4.820629 7.316282 26 C 3.621358 4.165713 4.409968 11.310401 4.258610 27 C 4.000770 4.543352 5.167454 11.524444 4.470018 28 C 4.963092 4.962412 6.510141 12.848784 5.124616 29 C 5.550485 5.068360 7.178638 13.908679 5.572913 30 C 5.280164 4.722958 6.658392 13.740030 5.398813 31 C 4.366474 4.258726 5.336324 12.503060 4.761972 32 H 2.094528 2.144695 6.882990 10.891801 1.077439 33 H 3.224364 2.146996 6.088917 12.467800 3.140531 34 H 3.497287 5.417268 1.961385 8.143443 4.744550 35 H 5.063412 5.866760 3.314893 10.914415 6.005926 36 H 7.351070 8.954547 3.340553 7.705684 8.581987 37 H 7.624795 9.511851 4.075895 5.620152 8.857943 38 H 8.841365 10.899476 5.825721 3.483151 10.018342 39 H 7.088667 9.347320 4.861799 3.484095 8.220976 40 H 5.505040 7.690708 2.492029 5.632001 6.768337 41 H 3.954491 4.918850 4.919464 10.749431 4.542457 42 H 6.461848 5.754186 8.247112 14.916535 6.338699 43 H 6.035426 5.191733 7.413518 14.629834 6.057288 44 H 3.283755 3.899732 3.763629 10.633752 4.107080 45 H 2.618418 4.195357 2.695664 8.930878 3.814474 46 H 5.622650 7.074705 2.924649 9.531972 6.711128 47 H 6.651958 7.841417 3.442853 10.486349 7.718236 48 H 5.879916 6.795549 4.132821 11.228177 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054225 4.644523 4.772244 3.903889 4.682935 18 C 6.703044 4.263522 4.238406 3.656517 4.326021 19 C 10.730337 8.835947 8.881190 8.881435 9.192135 20 C 7.544409 5.242680 5.249833 4.912719 5.438200 21 C 8.531343 6.309985 6.508884 6.131036 6.725141 22 C 9.485434 7.381133 7.567857 7.321314 7.829426 23 C 9.563958 7.548615 7.585049 7.508324 7.869331 24 C 8.698299 6.686758 6.541408 6.558245 6.809064 25 C 7.652508 5.486590 5.287215 5.200080 5.508867 26 C 3.289624 2.527682 1.516853 2.516189 3.004267 27 C 4.022658 3.635847 2.525830 3.555053 3.567990 28 C 4.603174 4.771013 3.793503 4.696192 4.572105 29 C 4.614867 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384016 3.832055 4.406791 4.702410 31 C 3.266228 3.081928 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118990 6.635855 7.563642 33 H 1.077243 2.824374 3.702346 4.709078 5.898134 34 H 4.704612 2.636444 1.919520 2.479564 3.009419 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918851 5.584727 5.821989 4.936894 5.688609 37 H 8.707608 6.489507 6.815495 6.306817 7.009137 38 H 10.311764 8.253919 8.534823 8.253654 8.805299 39 H 9.001668 7.130982 6.870017 7.025361 7.144859 40 H 7.109993 4.979858 4.552416 4.566404 4.737585 41 H 4.531197 3.894719 2.722396 3.780375 3.654314 42 H 5.438251 6.153160 5.413612 6.115855 6.037387 43 H 4.437418 5.042185 4.676268 5.095383 5.453639 44 H 2.639258 1.086292 2.183255 2.663877 4.134558 45 H 3.272454 1.087350 2.157229 2.846453 4.213101 46 H 6.183632 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258273 6.734840 27 C 4.828128 7.187935 6.530315 10.534418 7.363128 28 C 6.071582 8.466925 7.874922 11.877300 8.739327 29 C 6.522917 8.911644 8.507867 12.898902 9.517926 30 C 5.829158 8.135076 7.910538 12.682325 9.047120 31 C 4.500094 6.782021 6.560216 11.426451 7.714712 32 H 7.059190 8.501316 7.732647 10.104550 8.038582 33 H 5.474153 7.182693 7.017649 11.440408 8.010786 34 H 2.470422 4.214252 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677028 4.580286 2.144395 41 H 4.847977 7.102675 6.268746 9.801509 6.920584 42 H 7.580111 9.971405 9.579876 13.921222 10.586381 43 H 6.474588 8.684632 8.601610 13.555097 9.809003 44 H 3.044626 4.662571 4.599608 9.535415 5.744023 45 H 2.631751 3.929849 3.455194 7.854330 4.314521 46 H 2.745161 4.782405 4.140499 8.473155 5.014426 47 H 2.699093 4.526496 4.395806 9.382231 5.560877 48 H 3.427876 5.713613 5.374983 10.150577 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015553 9.053898 8.999618 7.885094 6.674490 27 C 8.706691 9.619034 9.369458 8.139124 7.046831 28 C 10.083677 11.000520 10.733008 9.484332 8.412924 29 C 10.820420 11.834015 11.694288 10.505168 9.356467 30 C 10.279634 11.387084 11.407703 10.316553 9.085715 31 C 8.923644 10.050481 10.126515 9.085005 7.826023 32 H 8.965851 9.529523 9.243802 8.345725 7.704914 33 H 8.978230 10.028561 10.214736 9.380375 8.252624 34 H 5.149311 6.027681 5.844191 4.703425 3.517935 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909842 4.235142 5.267313 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286480 9.087163 8.705454 7.418701 6.423833 42 H 11.894981 12.899916 12.734425 11.525897 10.396910 43 H 10.990498 12.148160 12.253546 11.212359 9.951685 44 H 6.707970 7.877707 8.206649 7.445513 6.197682 45 H 5.310480 6.355995 6.568122 5.796664 4.630891 46 H 6.362755 7.338489 7.212659 6.061756 4.842048 47 H 6.749223 7.894677 8.044747 7.085144 5.784566 48 H 7.780712 8.868345 8.852773 7.736756 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138738 5.137753 5.713030 6.259807 6.255370 33 H 3.393786 4.307332 4.736963 4.448349 3.557888 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234999 8.256615 9.528872 9.938512 9.113512 37 H 8.326258 9.154279 10.513634 11.135763 10.472778 38 H 10.034524 10.646489 12.028882 12.830317 12.335246 39 H 8.101093 8.172866 9.469761 10.584736 10.536165 40 H 5.845673 6.097731 7.445938 8.444762 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360042 3.611741 4.716633 5.485261 5.324351 47 H 3.995957 4.611078 5.522624 5.912999 5.448145 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717740 0.000000 33 H 2.931952 4.152748 0.000000 34 H 4.416208 5.388153 5.246164 0.000000 35 H 2.804243 7.004621 4.399276 3.488799 0.000000 36 H 7.763654 9.348736 8.016780 5.250625 5.199769 37 H 9.098702 9.414692 9.050815 5.696867 6.828819 38 H 10.984096 10.350857 10.832952 7.057692 8.936627 39 H 9.377372 8.349972 9.752840 4.963945 8.038070 40 H 7.067284 7.169635 7.724669 2.691057 5.585014 41 H 3.358320 5.064686 5.006605 3.154341 4.414025 42 H 3.376735 6.943403 5.222115 6.904326 5.947148 43 H 2.129379 6.934100 3.785000 6.532446 4.530451 44 H 2.971938 5.153367 2.541335 3.533707 2.451206 45 H 4.131000 4.682236 3.705230 2.395408 3.255556 46 H 4.353277 7.438479 6.391908 2.552964 3.054030 47 H 4.500953 8.579704 6.691637 3.837357 2.508586 48 H 3.199574 7.595322 5.774878 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844842 10.138315 7.348470 5.422734 42 H 10.993715 12.213767 13.900990 11.566753 9.466283 43 H 9.610309 11.099078 13.062643 11.485724 9.182436 44 H 5.522592 6.719464 8.685145 7.983107 5.777173 45 H 4.826479 5.503122 7.206588 6.318457 4.272207 46 H 5.800022 6.802173 8.358548 6.287353 3.970859 47 H 5.429666 6.936630 8.818344 7.499770 5.133102 48 H 6.718199 8.072414 9.857035 7.990545 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371525 6.436929 6.187931 4.651630 4.331890 47 H 4.720229 6.816442 6.074745 4.766735 4.906391 48 H 3.315813 5.104012 4.705299 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468324599 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069804393 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000009 0.000010 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000133 0.000005702 0.000002213 2 9 0.000002877 0.000004316 0.000002013 3 9 -0.000002767 -0.000002403 -0.000001255 4 8 -0.000001080 -0.000001336 -0.000000581 5 7 0.000004716 -0.000001231 0.000000087 6 7 0.000004656 -0.000003747 -0.000000819 7 7 0.000007318 -0.000003123 -0.000000259 8 7 -0.000001448 0.000001266 0.000000306 9 7 -0.000003665 -0.000007443 -0.000003350 10 6 0.000006229 -0.000004711 -0.000001083 11 6 0.000006492 -0.000000868 0.000000345 12 6 0.000003140 0.000000545 0.000000602 13 6 0.000000281 0.000000786 0.000000327 14 6 -0.000001124 0.000003193 0.000001117 15 6 -0.000004054 0.000003384 0.000000823 16 6 -0.000000949 0.000003126 0.000001082 17 6 -0.000000262 0.000004054 0.000001546 18 6 -0.000001113 0.000001677 0.000000518 19 6 -0.000003146 -0.000005945 -0.000002594 20 6 -0.000001629 -0.000000229 -0.000000267 21 6 -0.000000876 -0.000000037 -0.000000133 22 6 -0.000001422 -0.000001833 -0.000000902 23 6 -0.000002679 -0.000003984 -0.000001866 24 6 -0.000003472 -0.000004222 -0.000002103 25 6 -0.000002902 -0.000002359 -0.000001268 26 6 0.000000174 0.000000855 0.000000323 27 6 -0.000001263 -0.000000861 -0.000000484 28 6 -0.000001325 -0.000000768 -0.000000466 29 6 -0.000000080 0.000001044 0.000000384 30 6 0.000001352 0.000002743 0.000001231 31 6 0.000001451 0.000002620 0.000001164 32 1 0.000006579 -0.000006696 -0.000001768 33 1 0.000006871 0.000000869 0.000001180 34 1 -0.000001328 -0.000001151 -0.000000660 35 1 -0.000000114 0.000004764 0.000001826 36 1 0.000000137 0.000004856 0.000001888 37 1 0.000000174 0.000001587 0.000000627 38 1 -0.000000779 -0.000001698 -0.000000738 39 1 -0.000004433 -0.000005863 -0.000002798 40 1 -0.000003526 -0.000002540 -0.000001399 41 1 -0.000002296 -0.000002250 -0.000001150 42 1 -0.000000178 0.000001053 0.000000383 43 1 0.000002421 0.000004158 0.000001901 44 1 0.000004063 0.000002343 0.000001411 45 1 0.000003145 0.000000047 0.000000417 46 1 -0.000005060 0.000001768 0.000000063 47 1 -0.000005001 0.000005045 0.000001337 48 1 -0.000004237 0.000003496 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000152 RMS 0.000000030 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 40 DE= -1.32D-11 DEPred=-4.70D-12 R= 2.81D+00 Trust test= 2.81D+00 RLast= 5.98D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00238 0.00295 0.00352 0.00688 Eigenvalues --- 0.00847 0.01129 0.01322 0.01682 0.01775 Eigenvalues --- 0.01830 0.01885 0.01937 0.02111 0.02123 Eigenvalues --- 0.02184 0.02192 0.02228 0.02235 0.02242 Eigenvalues --- 0.02248 0.02256 0.02266 0.02273 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02322 0.02564 Eigenvalues --- 0.02586 0.02647 0.03578 0.03829 0.04690 Eigenvalues --- 0.04832 0.04968 0.05394 0.05443 0.05613 Eigenvalues --- 0.05697 0.05962 0.05980 0.06573 0.06890 Eigenvalues --- 0.07503 0.08286 0.08503 0.09617 0.12736 Eigenvalues --- 0.15508 0.15553 0.15702 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16048 0.16073 0.16144 0.16404 0.17030 Eigenvalues --- 0.19157 0.19414 0.20634 0.22055 0.22248 Eigenvalues --- 0.22769 0.22927 0.23083 0.23592 0.24010 Eigenvalues --- 0.24187 0.24605 0.24947 0.24994 0.25088 Eigenvalues --- 0.25149 0.25614 0.25804 0.26223 0.26322 Eigenvalues --- 0.29460 0.30022 0.30450 0.31272 0.32726 Eigenvalues --- 0.33704 0.34288 0.34768 0.34955 0.35011 Eigenvalues --- 0.35080 0.35175 0.35359 0.35842 0.35949 Eigenvalues --- 0.35975 0.35992 0.36029 0.36084 0.36188 Eigenvalues --- 0.36400 0.36483 0.36591 0.37077 0.38501 Eigenvalues --- 0.39125 0.40116 0.41374 0.42270 0.42917 Eigenvalues --- 0.43242 0.43916 0.46111 0.46330 0.46846 Eigenvalues --- 0.47226 0.47587 0.47647 0.47975 0.48388 Eigenvalues --- 0.48854 0.49370 0.50249 0.52431 0.52744 Eigenvalues --- 0.53475 0.54033 0.54533 0.55874 0.60171 Eigenvalues --- 0.63777 0.67393 1.28747 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-2.42652131D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.00860286D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003782 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000038 0.000004 NO Predicted change in Energy=-1.492689D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103198 6.706964 2 9 0 -1.697973 11.030852 3.033314 3 9 0 2.321148 9.169684 -0.074237 4 8 0 1.177310 8.315307 4.492342 5 7 0 1.079642 11.286668 4.980771 6 7 0 2.365443 11.070323 5.325513 7 7 0 2.158576 13.025058 4.211879 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577039 4.015002 12.028593 10 6 0 2.968301 12.140091 4.844120 11 6 0 0.977254 12.448359 4.315569 12 6 0 0.046912 10.313802 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262499 7.089581 3.487093 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170521 7.374873 8.072296 18 6 0 -0.877201 7.027846 7.795476 19 6 0 2.820722 4.525148 11.313071 20 6 0 0.069100 6.385313 8.712488 21 6 0 -0.209357 6.270755 10.078596 22 6 0 0.686376 5.659847 10.934076 23 6 0 1.889803 5.153199 10.432558 24 6 0 2.181351 5.264818 9.070379 25 6 0 1.275692 5.875468 8.223211 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221336 9.171607 1.995011 28 6 0 1.317706 9.627943 0.693631 29 6 0 0.424065 10.533390 0.153381 30 6 0 -0.604301 11.000356 0.960180 31 6 0 -0.697944 10.542409 2.259040 32 1 0 4.028995 12.289445 4.960293 33 1 0 0.037490 12.824262 3.946797 34 1 0 0.991858 7.854069 5.328290 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727348 7.232248 8.982026 37 1 0 -1.127552 6.672558 10.482520 38 1 0 0.464508 5.577963 11.988017 39 1 0 3.110648 4.872267 8.683972 40 1 0 1.494878 5.956657 7.169167 41 1 0 1.937677 8.464725 2.381703 42 1 0 0.534555 10.864830 -0.868152 43 1 0 -1.328847 11.713573 0.596334 44 1 0 -0.907559 10.831519 5.209443 45 1 0 0.199135 9.921036 6.243299 46 1 0 -0.412077 6.452171 3.721666 47 1 0 -2.178028 6.518114 3.627607 48 1 0 -1.197664 7.387407 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382594 3.401936 5.619259 3.012820 0.000000 6 N 6.201960 4.665520 5.724657 3.113831 1.348680 7 N 7.487686 4.498760 5.767247 4.819055 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523558 9 N 9.328373 12.568331 13.214633 9.002578 10.430049 10 C 7.364369 5.126747 5.782073 4.237967 2.077026 11 C 6.297008 3.287908 5.641468 4.141665 1.342573 12 C 3.966831 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752979 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990837 5.951741 18 C 2.538386 6.275023 8.760668 4.097471 5.467117 19 C 8.171588 11.458497 12.308212 7.974237 9.425898 20 C 3.975442 7.546960 9.488466 4.771021 6.242611 21 C 4.688198 8.631947 10.857591 6.108132 7.266962 22 C 6.059624 9.846565 11.669378 6.984871 8.201074 23 C 6.749035 10.107806 11.256596 6.767033 8.246077 24 C 6.283986 9.205566 9.944422 5.592138 7.362156 25 C 4.971895 7.896562 8.988465 4.458910 6.311335 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613479 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930908 4.929594 30 C 6.833822 2.344127 3.602726 4.781191 4.368385 31 C 5.531202 1.355778 4.055056 3.669359 3.334898 32 H 8.283855 6.172152 6.164102 4.913741 3.115231 33 H 6.208943 2.657555 5.894044 4.682679 2.125883 34 H 4.138775 4.753321 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442370 7.132754 10.547838 6.047862 6.851390 37 H 4.410474 8.649322 11.383071 6.625198 7.512055 38 H 6.753045 10.705000 12.721854 8.011635 9.059206 39 H 7.106784 9.642663 9.787612 5.758653 7.680054 40 H 4.915171 7.283339 7.967005 3.581826 5.776722 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889394 43 H 7.269885 2.557583 4.499277 5.745250 5.020592 44 H 3.696811 2.323795 6.411203 3.345480 2.051443 45 H 3.624936 3.890335 6.706618 2.569249 2.057722 46 H 4.223801 4.805380 5.409647 2.567367 5.213726 47 H 3.538348 4.576947 6.401332 3.903327 5.931490 48 H 4.648439 3.724851 4.678739 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688060 0.000000 9 N 9.806978 12.012250 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862978 0.000000 11 C 2.201372 1.318656 5.760548 11.720544 2.082946 12 C 2.440303 3.587315 3.289163 9.910100 3.468032 13 C 3.198328 4.419678 2.953896 9.960679 4.224034 14 C 4.643582 5.818272 2.463264 10.008185 5.715102 15 C 5.691051 6.889046 3.133086 10.287439 6.726726 16 C 4.971771 6.463464 1.301534 8.865646 6.189098 17 C 6.463446 8.097437 2.300813 7.744383 7.715951 18 C 5.740826 7.617392 1.376349 6.843739 7.045100 19 C 8.882424 11.095667 6.465061 1.159412 9.992820 20 C 6.220459 8.289005 2.455742 5.377784 7.515791 21 C 7.228918 9.254517 3.729601 4.819513 8.482120 22 C 7.971731 10.079763 4.867796 3.501345 9.180866 23 C 7.830741 10.036695 5.070826 2.586423 9.011684 24 C 6.910991 9.155701 4.228669 3.501574 8.108633 25 C 6.047374 8.245417 2.849238 4.820629 7.316330 26 C 3.621377 4.165714 4.409970 11.310404 4.258625 27 C 4.000793 4.543347 5.167453 11.524439 4.470034 28 C 4.963119 4.962412 6.510140 12.848777 5.124638 29 C 5.550513 5.068367 7.178638 13.908677 5.572940 30 C 5.280190 4.722971 6.658394 13.740034 5.398840 31 C 4.366496 4.258736 5.336327 12.503067 4.761993 32 H 2.094528 2.144695 6.882989 10.891811 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497290 5.417263 1.961385 8.143442 4.744548 35 H 5.063417 5.866764 3.314894 10.914416 6.005932 36 H 7.351016 8.954507 3.340553 7.705682 8.581935 37 H 7.624702 9.511773 4.075890 5.620153 8.857848 38 H 8.841297 10.899422 5.825717 3.483151 10.018272 39 H 7.088758 9.347409 4.861800 3.484094 8.221070 40 H 5.505136 7.690796 2.492032 5.632002 6.768432 41 H 3.954509 4.918839 4.919462 10.749421 4.542466 42 H 6.461878 5.754194 8.247112 14.916531 6.338727 43 H 6.035451 5.191751 7.413520 14.629841 6.057316 44 H 3.283754 3.899734 3.763645 10.633782 4.107080 45 H 2.618412 4.195357 2.695676 8.930908 3.814470 46 H 5.622657 7.074702 2.924632 9.531940 6.711132 47 H 6.651964 7.841417 3.442840 10.486321 7.718240 48 H 5.879928 6.795550 4.132810 11.228151 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499647 2.477763 17 C 7.054201 4.644499 4.772233 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656515 4.326018 19 C 10.730363 8.835969 8.881195 8.881431 9.192113 20 C 7.544414 5.242686 5.249833 4.912717 5.438190 21 C 8.531315 6.309964 6.508868 6.131032 6.725139 22 C 9.485417 7.381123 7.567846 7.321309 7.829419 23 C 9.563978 7.548632 7.585052 7.508321 7.869311 24 C 8.698352 6.686802 6.541426 6.558243 6.809034 25 C 7.652557 5.486634 5.287235 5.200078 5.508838 26 C 3.289616 2.527682 1.516853 2.516190 3.004269 27 C 4.022644 3.635847 2.525830 3.555055 3.567993 28 C 4.603161 4.771013 3.793503 4.696193 4.572108 29 C 4.614860 5.106159 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702333 4.709073 5.898123 34 H 4.704607 2.636448 1.919521 2.479562 3.009414 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918821 5.584698 5.821977 4.936895 5.688623 37 H 8.707547 6.489459 6.815466 6.306810 7.009145 38 H 10.311727 8.253893 8.534805 8.253649 8.805297 39 H 9.001750 7.131048 6.870047 7.025360 7.144820 40 H 7.110074 4.979930 4.552454 4.566404 4.737543 41 H 4.531180 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037389 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059180 8.501269 7.732622 10.104554 8.038564 33 H 5.474152 7.182680 7.017651 11.440440 8.010798 34 H 2.470419 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801499 6.920577 42 H 7.580111 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601608 13.555103 9.809004 44 H 3.044626 4.662553 4.599611 9.535443 5.744035 45 H 2.631741 3.929815 3.455186 7.854357 4.314528 46 H 2.745160 4.782414 4.140492 8.473125 5.014410 47 H 2.699096 4.526517 4.395806 9.382205 5.560867 48 H 3.427876 5.713623 5.374979 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885108 6.674505 27 C 8.706674 9.619018 9.369453 8.139131 7.046841 28 C 10.083661 11.000503 10.733002 9.484337 8.412932 29 C 10.820406 11.834002 11.694286 10.505177 9.356477 30 C 10.279621 11.387075 11.407705 10.316568 9.085729 31 C 8.923632 10.050472 10.126520 9.085022 7.826040 32 H 8.965784 9.529467 9.243799 8.345776 7.704960 33 H 8.978215 10.028557 10.214762 9.380427 8.252672 34 H 5.149292 6.027666 5.844189 4.703439 3.517952 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705445 7.418704 6.423839 42 H 11.894967 12.899902 12.734421 11.525904 10.396918 43 H 10.990487 12.148152 12.253551 11.212375 9.951700 44 H 6.707958 7.877705 8.206673 7.445559 6.197727 45 H 5.310455 6.355983 6.568145 5.796717 4.630945 46 H 6.362749 7.338476 7.212631 6.061716 4.842010 47 H 6.749231 7.894677 8.044725 7.085104 5.784527 48 H 7.780709 8.868335 8.852752 7.736726 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138758 5.137777 5.713063 6.259845 6.255404 33 H 3.393763 4.307301 4.736929 4.448318 3.557865 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528868 9.938507 9.113505 37 H 8.326231 9.154252 10.513607 11.135738 10.472754 38 H 10.034504 10.646466 12.028859 12.830296 12.335229 39 H 8.101119 8.172884 9.469776 10.584755 10.536189 40 H 5.845704 6.097755 7.445959 8.444784 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360046 3.611746 4.716638 5.485266 5.324354 47 H 3.995958 4.611081 5.522627 5.913000 5.448144 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717766 0.000000 33 H 2.931934 4.152748 0.000000 34 H 4.416209 5.388152 5.246157 0.000000 35 H 2.804243 7.004628 4.399276 3.488798 0.000000 36 H 7.763645 9.348676 8.016762 5.250614 5.199770 37 H 9.098677 9.414584 9.050771 5.696837 6.828815 38 H 10.984080 10.350771 10.832932 7.057671 8.936625 39 H 9.377400 8.350071 9.752915 4.963971 8.038073 40 H 7.067314 7.169733 7.724742 2.691101 5.585018 41 H 3.358320 5.064703 5.006575 3.154339 4.414026 42 H 3.376735 6.943444 5.222086 6.904326 5.947149 43 H 2.129379 6.934135 3.784984 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533712 2.451207 45 H 4.131001 4.682231 3.705235 2.395414 3.255551 46 H 4.353279 7.438487 6.391896 2.552958 3.054030 47 H 4.500952 8.579711 6.691629 3.837353 2.508585 48 H 3.199575 7.595336 5.774863 3.652637 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844814 10.138289 7.348484 5.422757 42 H 10.993711 12.213743 13.900970 11.566769 9.466303 43 H 9.610302 11.099055 13.062629 11.485750 9.182463 44 H 5.522569 6.719426 8.685130 7.983171 5.777240 45 H 4.826439 5.503064 7.206560 6.318534 4.272293 46 H 5.800034 6.802178 8.358541 6.287302 3.970803 47 H 5.429691 6.936655 8.818353 7.499715 5.133042 48 H 6.718213 8.072419 9.857031 7.990506 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371532 6.436933 6.187933 4.651631 4.331887 47 H 4.720233 6.816443 6.074744 4.766735 4.906387 48 H 3.315815 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469437522 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070917301 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2918 2766. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1182. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000116 0.000005709 0.000002234 2 9 0.000002892 0.000004282 0.000002023 3 9 -0.000002761 -0.000002424 -0.000001245 4 8 -0.000000952 -0.000001312 -0.000000759 5 7 0.000005073 -0.000001354 0.000000192 6 7 0.000004424 -0.000003641 -0.000001030 7 7 0.000007605 -0.000002899 -0.000000347 8 7 -0.000001554 0.000001232 0.000000518 9 7 -0.000003669 -0.000007427 -0.000003345 10 6 0.000006147 -0.000004850 -0.000000954 11 6 0.000006224 -0.000001127 0.000000499 12 6 0.000003196 0.000000709 0.000000640 13 6 0.000000131 0.000000649 0.000000407 14 6 -0.000001092 0.000003233 0.000000964 15 6 -0.000004066 0.000003391 0.000000801 16 6 -0.000000624 0.000003089 0.000001347 17 6 -0.000000242 0.000003975 0.000001543 18 6 -0.000000908 0.000001817 0.000000175 19 6 -0.000003076 -0.000005983 -0.000002540 20 6 -0.000001647 -0.000000267 -0.000000321 21 6 -0.000000929 -0.000000000 -0.000000177 22 6 -0.000001495 -0.000001883 -0.000000820 23 6 -0.000002659 -0.000003987 -0.000001934 24 6 -0.000003393 -0.000004174 -0.000002130 25 6 -0.000003000 -0.000002297 -0.000001291 26 6 0.000000206 0.000000775 0.000000445 27 6 -0.000001162 -0.000000906 -0.000000590 28 6 -0.000001415 -0.000000678 -0.000000464 29 6 -0.000000018 0.000000971 0.000000428 30 6 0.000001419 0.000002755 0.000001129 31 6 0.000001272 0.000002782 0.000001148 32 1 0.000006604 -0.000006693 -0.000001810 33 1 0.000006789 0.000000976 0.000001157 34 1 -0.000001395 -0.000001248 -0.000000540 35 1 -0.000000142 0.000004797 0.000001794 36 1 0.000000087 0.000004869 0.000001883 37 1 0.000000163 0.000001506 0.000000628 38 1 -0.000000803 -0.000001735 -0.000000719 39 1 -0.000004414 -0.000005825 -0.000002787 40 1 -0.000003498 -0.000002510 -0.000001352 41 1 -0.000002315 -0.000002277 -0.000001145 42 1 -0.000000198 0.000001053 0.000000405 43 1 0.000002434 0.000004152 0.000001916 44 1 0.000004038 0.000002364 0.000001391 45 1 0.000003111 0.000000079 0.000000401 46 1 -0.000005025 0.000001763 0.000000083 47 1 -0.000005001 0.000005050 0.000001343 48 1 -0.000004247 0.000003517 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007605 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000067 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 41 DE= -1.18D-11 DEPred=-1.49D-11 R= 7.92D-01 Trust test= 7.92D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00136 0.00240 0.00326 0.00398 0.00684 Eigenvalues --- 0.00853 0.01138 0.01336 0.01682 0.01779 Eigenvalues --- 0.01832 0.01892 0.01938 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02243 Eigenvalues --- 0.02249 0.02256 0.02267 0.02274 0.02282 Eigenvalues --- 0.02298 0.02310 0.02315 0.02322 0.02565 Eigenvalues --- 0.02596 0.02654 0.03580 0.03847 0.04694 Eigenvalues --- 0.04837 0.04966 0.05391 0.05450 0.05613 Eigenvalues --- 0.05697 0.05973 0.05989 0.06582 0.06921 Eigenvalues --- 0.07535 0.08312 0.08519 0.09625 0.12749 Eigenvalues --- 0.15531 0.15581 0.15730 0.15899 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16045 0.16074 0.16145 0.16418 0.17020 Eigenvalues --- 0.19149 0.19434 0.20662 0.22055 0.22245 Eigenvalues --- 0.22799 0.22932 0.23087 0.23595 0.24007 Eigenvalues --- 0.24197 0.24599 0.24946 0.24996 0.25072 Eigenvalues --- 0.25154 0.25636 0.25814 0.26230 0.26366 Eigenvalues --- 0.29494 0.30035 0.30509 0.31295 0.32757 Eigenvalues --- 0.33723 0.34269 0.34781 0.34956 0.35012 Eigenvalues --- 0.35083 0.35187 0.35364 0.35844 0.35949 Eigenvalues --- 0.35978 0.35992 0.36031 0.36088 0.36192 Eigenvalues --- 0.36399 0.36484 0.36587 0.37080 0.38504 Eigenvalues --- 0.39147 0.40157 0.41396 0.42281 0.42912 Eigenvalues --- 0.43262 0.43968 0.46113 0.46344 0.46864 Eigenvalues --- 0.47241 0.47597 0.47697 0.47972 0.48395 Eigenvalues --- 0.48851 0.49389 0.50292 0.52458 0.52721 Eigenvalues --- 0.53510 0.54049 0.54558 0.55857 0.60170 Eigenvalues --- 0.63786 0.67369 1.28804 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-9.12181974D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34991 0.65009 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 0.00000 2.09335 A62 2.10008 0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 -0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 0.00000 2.09994 A77 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 -0.00000 0.00000 -0.00000 2.07783 A79 2.12173 0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 0.00000 2.08362 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 -0.00001 0.00000 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12097 0.00000 -0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 -0.00000 0.00000 -0.00000 1.24371 D6 -0.85110 -0.00000 -0.00001 0.00000 -0.00001 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-0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000145 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.128670D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706958 2 9 0 -1.697963 11.030863 3.033325 3 9 0 2.321133 9.169675 -0.074246 4 8 0 1.177307 8.315296 4.492335 5 7 0 1.079656 11.286660 4.980767 6 7 0 2.365461 11.070305 5.325489 7 7 0 2.158588 13.025051 4.211875 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577045 4.015031 12.028607 10 6 0 2.968317 12.140074 4.844097 11 6 0 0.977265 12.448357 4.315576 12 6 0 0.046924 10.313797 5.240857 13 6 0 0.063483 9.133605 4.239504 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262512 7.089588 3.487091 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170530 7.374852 8.072289 18 6 0 -0.877205 7.027839 7.795475 19 6 0 2.820726 4.525170 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209379 6.270722 10.078591 22 6 0 0.686357 5.659821 10.934074 23 6 0 1.889805 5.153212 10.432565 24 6 0 2.181371 5.264864 9.070393 25 6 0 1.275709 5.875507 8.223223 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995007 28 6 0 1.317697 9.627940 0.693627 29 6 0 0.424060 10.533394 0.153383 30 6 0 -0.604300 11.000366 0.960187 31 6 0 -0.697941 10.542416 2.259046 32 1 0 4.029014 12.289421 4.960256 33 1 0 0.037497 12.824268 3.946821 34 1 0 0.991856 7.854060 5.328285 35 1 0 -2.085134 8.975087 4.125314 36 1 0 -2.727362 7.232218 8.982016 37 1 0 -1.127590 6.672493 10.482509 38 1 0 0.464474 5.577912 11.988010 39 1 0 3.110684 4.872344 8.683994 40 1 0 1.494911 5.956719 7.169183 41 1 0 1.937667 8.464713 2.381693 42 1 0 0.534549 10.864836 -0.868150 43 1 0 -1.328841 11.713588 0.596345 44 1 0 -0.907545 10.831518 5.209452 45 1 0 0.199152 9.921029 6.243299 46 1 0 -0.412093 6.452173 3.721658 47 1 0 -2.178044 6.518125 3.627608 48 1 0 -1.197681 7.387417 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382617 3.401930 5.619257 3.012823 0.000000 6 N 6.201988 4.665510 5.724640 3.113829 1.348680 7 N 7.487709 4.498750 5.767250 4.819062 2.185702 8 N 2.551101 5.225475 7.390730 2.793671 4.523553 9 N 9.328374 12.568322 13.214641 9.002579 10.430034 10 C 7.364396 5.126736 5.782060 4.237969 2.077026 11 C 6.297028 3.287902 5.641478 4.141673 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752967 3.991137 5.463735 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243469 9.474306 4.990844 5.951761 18 C 2.538386 6.275023 8.760670 4.097475 5.467124 19 C 8.171589 11.458489 12.308220 7.974238 9.425884 20 C 3.975442 7.546957 9.488470 4.771024 6.242611 21 C 4.688197 8.631953 10.857603 6.108145 7.266984 22 C 6.059623 9.846568 11.669391 6.984882 8.201089 23 C 6.749036 10.107800 11.256603 6.767035 8.246067 24 C 6.283988 9.205551 9.944421 5.592128 7.362122 25 C 4.971897 7.896548 8.988462 4.458899 6.311303 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929589 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531209 1.355778 4.055056 3.669359 3.334893 32 H 8.283883 6.172139 6.164080 4.913741 3.115231 33 H 6.208958 2.657555 5.894067 4.682690 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132762 10.547840 6.047870 6.851414 37 H 4.410472 8.649338 11.383088 6.625219 7.512099 38 H 6.753044 10.705008 12.721870 8.011651 9.059234 39 H 7.106786 9.642640 9.787605 5.758634 7.680001 40 H 4.915174 7.283317 7.966994 3.581797 5.776666 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970603 5.889389 43 H 7.269892 2.557584 4.499277 5.745250 5.020585 44 H 3.696832 2.323797 6.411205 3.345480 2.051442 45 H 3.624964 3.890336 6.706617 2.569249 2.057722 46 H 4.223790 4.805379 5.409643 2.567365 5.213726 47 H 3.538327 4.576948 6.401330 3.903326 5.931490 48 H 4.648427 3.724850 4.678738 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688057 0.000000 9 N 9.806968 12.012235 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862968 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289156 9.910084 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715100 15 C 5.691046 6.889046 3.133094 10.287454 6.726722 16 C 4.971777 6.463467 1.301534 8.865647 6.189103 17 C 6.463474 8.097457 2.300813 7.744383 7.715978 18 C 5.740840 7.617400 1.376349 6.843739 7.045113 19 C 8.882417 11.095654 6.465062 1.159412 9.992813 20 C 6.220468 8.289007 2.455742 5.377784 7.515798 21 C 7.228954 9.254544 3.729603 4.819513 8.482157 22 C 7.971760 10.079783 4.867797 3.501345 9.180895 23 C 7.830738 10.036686 5.070827 2.586424 9.011681 24 C 6.910958 9.155665 4.228669 3.501574 8.108598 25 C 6.047343 8.245385 2.849238 4.820629 7.316298 26 C 3.621365 4.165713 4.409969 11.310402 4.258616 27 C 4.000778 4.543350 5.167453 11.524442 4.470024 28 C 4.963101 4.962412 6.510140 12.848781 5.124624 29 C 5.550495 5.068363 7.178638 13.908678 5.572923 30 C 5.280173 4.722962 6.658393 13.740032 5.398822 31 C 4.366482 4.258729 5.336325 12.503063 4.761979 32 H 2.094528 2.144695 6.882990 10.891804 1.077439 33 H 3.224364 2.146997 6.088921 12.467812 3.140531 34 H 3.497289 5.417267 1.961385 8.143443 4.744550 35 H 5.063413 5.866761 3.314893 10.914416 6.005928 36 H 7.351050 8.954533 3.340553 7.705683 8.581968 37 H 7.624763 9.511825 4.075893 5.620153 8.857911 38 H 8.841342 10.899458 5.825719 3.483151 10.018318 39 H 7.088698 9.347351 4.861799 3.484095 8.221008 40 H 5.505073 7.690738 2.492030 5.632001 6.768369 41 H 3.954497 4.918846 4.919464 10.749427 4.542461 42 H 6.461859 5.754188 8.247112 14.916533 6.338709 43 H 6.035435 5.191739 7.413519 14.629836 6.057298 44 H 3.283755 3.899733 3.763635 10.633763 4.107080 45 H 2.618416 4.195357 2.695668 8.930888 3.814473 46 H 5.622653 7.074704 2.924643 9.531962 6.711130 47 H 6.651960 7.841417 3.442848 10.486340 7.718237 48 H 5.879921 6.795550 4.132817 11.228168 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054216 4.644514 4.772240 3.903890 4.682939 18 C 6.703042 4.263521 4.238405 3.656516 4.326020 19 C 10.730347 8.835955 8.881192 8.881434 9.192128 20 C 7.544411 5.242682 5.249833 4.912718 5.438197 21 C 8.531334 6.309978 6.508878 6.131035 6.725140 22 C 9.485429 7.381130 7.567854 7.321312 7.829424 23 C 9.563965 7.548621 7.585050 7.508323 7.869325 24 C 8.698317 6.686773 6.541414 6.558245 6.809054 25 C 7.652525 5.486606 5.287222 5.200079 5.508857 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022653 3.635847 2.525830 3.555054 3.567991 28 C 4.603169 4.771013 3.793503 4.696192 4.572106 29 C 4.614864 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704610 2.636446 1.919520 2.479563 3.009417 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584717 5.821985 4.936894 5.688614 37 H 8.707588 6.489491 6.815485 6.306815 7.009140 38 H 10.311752 8.253910 8.534817 8.253653 8.805298 39 H 9.001696 7.131005 6.870027 7.025361 7.144845 40 H 7.110021 4.979883 4.552429 4.566404 4.737571 41 H 4.531191 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037388 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071582 8.466924 7.874920 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782018 6.560215 11.426453 7.714712 32 H 7.059186 8.501299 7.732638 10.104551 8.038576 33 H 5.474153 7.182689 7.017650 11.440420 8.010790 34 H 2.470420 4.214248 3.203601 7.088305 3.802834 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934293 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474588 8.684631 8.601609 13.555099 9.809004 44 H 3.044626 4.662565 4.599609 9.535425 5.744027 45 H 2.631747 3.929837 3.455191 7.854339 4.314523 46 H 2.745161 4.782409 4.140496 8.473145 5.014421 47 H 2.699094 4.526503 4.395806 9.382222 5.560873 48 H 3.427876 5.713617 5.374981 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885099 6.674495 27 C 8.706685 9.619029 9.369456 8.139126 7.046834 28 C 10.083672 11.000514 10.733006 9.484333 8.412927 29 C 10.820415 11.834011 11.694287 10.505171 9.356471 30 C 10.279630 11.387081 11.407704 10.316558 9.085720 31 C 8.923640 10.050478 10.126517 9.085011 7.826029 32 H 8.965828 9.529504 9.243801 8.345742 7.704929 33 H 8.978226 10.028560 10.214745 9.380393 8.252640 34 H 5.149304 6.027676 5.844191 4.703430 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705451 7.418701 6.423834 42 H 11.894976 12.899911 12.734423 11.525899 10.396913 43 H 10.990495 12.148158 12.253548 11.212364 9.951690 44 H 6.707966 7.877706 8.206657 7.445528 6.197698 45 H 5.310472 6.355991 6.568130 5.796682 4.630910 46 H 6.362753 7.338484 7.212649 6.061743 4.842035 47 H 6.749225 7.894677 8.044739 7.085130 5.784552 48 H 7.780711 8.868342 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138745 5.137762 5.713042 6.259820 6.255382 33 H 3.393777 4.307321 4.736951 4.448338 3.557879 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326249 9.154270 10.513625 11.135754 10.472771 38 H 10.034517 10.646481 12.028874 12.830310 12.335241 39 H 8.101102 8.172871 9.469766 10.584742 10.536173 40 H 5.845684 6.097739 7.445945 8.444769 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485263 5.324352 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664145 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717749 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388154 5.246162 0.000000 35 H 2.804243 7.004623 4.399275 3.488798 0.000000 36 H 7.763651 9.348715 8.016774 5.250620 5.199769 37 H 9.098694 9.414655 9.050800 5.696856 6.828818 38 H 10.984091 10.350828 10.832946 7.057685 8.936626 39 H 9.377382 8.350006 9.752866 4.963954 8.038071 40 H 7.067294 7.169669 7.724694 2.691072 5.585016 41 H 3.358320 5.064692 5.006594 3.154340 4.414025 42 H 3.376735 6.943417 5.222105 6.904326 5.947148 43 H 2.129379 6.934112 3.784994 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255554 46 H 4.353278 7.438482 6.391903 2.552962 3.054030 47 H 4.500953 8.579707 6.691633 3.837355 2.508586 48 H 3.199574 7.595327 5.774872 3.652641 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844833 10.138306 7.348475 5.422742 42 H 10.993714 12.213759 13.900983 11.566758 9.466289 43 H 9.610307 11.099071 13.062639 11.485733 9.182446 44 H 5.522584 6.719452 8.685140 7.983129 5.777196 45 H 4.826464 5.503102 7.206578 6.318483 4.272236 46 H 5.800026 6.802175 8.358546 6.287336 3.970840 47 H 5.429675 6.936638 8.818346 7.499752 5.133082 48 H 6.718204 8.072416 9.857034 7.990532 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651631 4.331888 47 H 4.720231 6.816443 6.074745 4.766734 4.906389 48 H 3.315814 5.104013 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468523506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070003296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 2397 2136. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000197 0.000005677 0.000002187 2 9 0.000002922 0.000004280 0.000001986 3 9 -0.000002700 -0.000002433 -0.000001305 4 8 -0.000001090 -0.000001344 -0.000000634 5 7 0.000004605 -0.000001226 0.000000046 6 7 0.000004637 -0.000003750 -0.000000817 7 7 0.000007364 -0.000003144 -0.000000280 8 7 -0.000001464 0.000001261 0.000000264 9 7 -0.000003636 -0.000007465 -0.000003317 10 6 0.000006281 -0.000004612 -0.000001092 11 6 0.000006478 -0.000000927 0.000000425 12 6 0.000003118 0.000000544 0.000000603 13 6 0.000000260 0.000000837 0.000000263 14 6 -0.000001131 0.000003175 0.000001115 15 6 -0.000004054 0.000003385 0.000000804 16 6 -0.000000999 0.000003234 0.000000997 17 6 -0.000000220 0.000004030 0.000001522 18 6 -0.000001140 0.000001667 0.000000710 19 6 -0.000003143 -0.000005939 -0.000002606 20 6 -0.000001644 -0.000000231 -0.000000294 21 6 -0.000000828 -0.000000034 -0.000000152 22 6 -0.000001452 -0.000001835 -0.000000882 23 6 -0.000002743 -0.000003953 -0.000001879 24 6 -0.000003425 -0.000004227 -0.000002123 25 6 -0.000002958 -0.000002353 -0.000001243 26 6 0.000000109 0.000000908 0.000000299 27 6 -0.000001353 -0.000000823 -0.000000393 28 6 -0.000001358 -0.000000744 -0.000000430 29 6 -0.000000080 0.000001049 0.000000359 30 6 0.000001326 0.000002734 0.000001311 31 6 0.000001547 0.000002524 0.000001216 32 1 0.000006581 -0.000006705 -0.000001772 33 1 0.000006896 0.000000866 0.000001194 34 1 -0.000001302 -0.000001188 -0.000000624 35 1 -0.000000101 0.000004737 0.000001839 36 1 0.000000133 0.000004856 0.000001881 37 1 0.000000173 0.000001580 0.000000631 38 1 -0.000000769 -0.000001697 -0.000000758 39 1 -0.000004434 -0.000005869 -0.000002794 40 1 -0.000003511 -0.000002541 -0.000001419 41 1 -0.000002288 -0.000002263 -0.000001160 42 1 -0.000000180 0.000001056 0.000000370 43 1 0.000002416 0.000004165 0.000001886 44 1 0.000004115 0.000002342 0.000001409 45 1 0.000003141 0.000000087 0.000000409 46 1 -0.000005058 0.000001767 0.000000061 47 1 -0.000004994 0.000005045 0.000001334 48 1 -0.000004241 0.000003496 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000151 RMS 0.000000035 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 42 DE= -2.73D-11 DEPred=-3.13D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 6.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00206 0.00236 0.00288 0.00352 0.00688 Eigenvalues --- 0.00848 0.01129 0.01327 0.01683 0.01771 Eigenvalues --- 0.01830 0.01885 0.01938 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02236 0.02242 Eigenvalues --- 0.02249 0.02257 0.02267 0.02273 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02322 0.02563 Eigenvalues --- 0.02580 0.02647 0.03579 0.03815 0.04690 Eigenvalues --- 0.04831 0.04975 0.05392 0.05441 0.05611 Eigenvalues --- 0.05697 0.05957 0.05979 0.06562 0.06865 Eigenvalues --- 0.07494 0.08264 0.08487 0.09617 0.12733 Eigenvalues --- 0.15473 0.15507 0.15727 0.15897 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16039 0.16074 0.16146 0.16403 0.17036 Eigenvalues --- 0.19158 0.19420 0.20648 0.22057 0.22253 Eigenvalues --- 0.22760 0.22915 0.23088 0.23590 0.24014 Eigenvalues --- 0.24205 0.24607 0.24948 0.24993 0.25084 Eigenvalues --- 0.25159 0.25641 0.25796 0.26209 0.26351 Eigenvalues --- 0.29441 0.30035 0.30442 0.31283 0.32742 Eigenvalues --- 0.33703 0.34265 0.34769 0.34952 0.35009 Eigenvalues --- 0.35078 0.35166 0.35363 0.35842 0.35949 Eigenvalues --- 0.35979 0.35993 0.36029 0.36087 0.36182 Eigenvalues --- 0.36402 0.36485 0.36594 0.37091 0.38492 Eigenvalues --- 0.39182 0.40118 0.41355 0.42290 0.42921 Eigenvalues --- 0.43244 0.43896 0.46111 0.46341 0.46849 Eigenvalues --- 0.47222 0.47576 0.47648 0.47992 0.48375 Eigenvalues --- 0.48856 0.49351 0.50273 0.52436 0.52744 Eigenvalues --- 0.53476 0.54032 0.54535 0.55895 0.60163 Eigenvalues --- 0.63736 0.67414 1.28757 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.53897182D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05860976D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003683 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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 0.000037 0.000004 NO Predicted change in Energy=-1.448704D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103207 6.706967 2 9 0 -1.697977 11.030847 3.033309 3 9 0 2.321156 9.169688 -0.074233 4 8 0 1.177312 8.315312 4.492345 5 7 0 1.079635 11.286672 4.980772 6 7 0 2.365435 11.070332 5.325521 7 7 0 2.158568 13.025063 4.211882 8 7 0 -0.480506 7.326293 6.511771 9 7 0 3.577036 4.014989 12.028587 10 6 0 2.968293 12.140100 4.844129 11 6 0 0.977248 12.448362 4.315567 12 6 0 0.046906 10.313804 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258127 8.319255 4.395879 15 6 0 -1.262492 7.089577 3.487094 16 6 0 -1.427895 7.895379 5.824322 17 6 0 -2.170516 7.374883 8.072299 18 6 0 -0.877199 7.027848 7.795477 19 6 0 2.820720 4.525138 11.313066 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209347 6.270771 10.078599 22 6 0 0.686385 5.659860 10.934077 23 6 0 1.889802 5.153192 10.432554 24 6 0 2.181341 5.264795 9.070372 25 6 0 1.275683 5.875449 8.223206 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221340 9.171610 1.995014 28 6 0 1.317711 9.627945 0.693633 29 6 0 0.424068 10.533388 0.153381 30 6 0 -0.604302 11.000352 0.960178 31 6 0 -0.697945 10.542406 2.259038 32 1 0 4.028986 12.289457 4.960307 33 1 0 0.037484 12.824260 3.946789 34 1 0 0.991859 7.854072 5.328292 35 1 0 -2.085134 8.975071 4.125304 36 1 0 -2.727342 7.232261 8.982031 37 1 0 -1.127533 6.672591 10.482526 38 1 0 0.464525 5.577989 11.988021 39 1 0 3.110630 4.872228 8.683962 40 1 0 1.494861 5.956625 7.169159 41 1 0 1.937683 8.464731 2.381707 42 1 0 0.534558 10.864828 -0.868153 43 1 0 -1.328849 11.713565 0.596329 44 1 0 -0.907565 10.831519 5.209439 45 1 0 0.199128 9.921040 6.243299 46 1 0 -0.412070 6.452170 3.721670 47 1 0 -2.178020 6.518108 3.627607 48 1 0 -1.197655 7.387402 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849524 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382583 3.401938 5.619259 3.012820 0.000000 6 N 6.201947 4.665523 5.724661 3.113832 1.348680 7 N 7.487676 4.498763 5.767246 4.819054 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523561 9 N 9.328373 12.568335 13.214629 9.002578 10.430058 10 C 7.364357 5.126751 5.782077 4.237967 2.077026 11 C 6.296998 3.287911 5.641465 4.141663 1.342573 12 C 3.966821 2.903794 5.893332 2.414965 1.442444 13 C 3.993444 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822669 15 C 3.752985 3.991137 5.463739 2.909570 5.033114 16 C 1.731166 4.206406 7.104379 2.955945 4.301181 17 C 1.711870 6.243459 9.474303 4.990835 5.951732 18 C 2.538386 6.275023 8.760667 4.097470 5.467115 19 C 8.171588 11.458501 12.308209 7.974237 9.425905 20 C 3.975442 7.546961 9.488464 4.771020 6.242612 21 C 4.688199 8.631943 10.857585 6.108126 7.266951 22 C 6.059624 9.846563 11.669372 6.984865 8.201067 23 C 6.749035 10.107809 11.256593 6.767033 8.246083 24 C 6.283985 9.205573 9.944422 5.592143 7.362173 25 C 4.971894 7.896569 8.988466 4.458916 6.311351 26 C 5.204104 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613478 2.343370 2.640425 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603001 29 C 7.740919 3.611721 2.347430 4.930907 4.929596 30 C 6.833820 2.344127 3.602726 4.781191 4.368386 31 C 5.531198 1.355778 4.055055 3.669358 3.334900 32 H 8.283842 6.172156 6.164108 4.913742 3.115231 33 H 6.208934 2.657555 5.894037 4.682675 2.125882 34 H 4.138772 4.753321 5.717093 0.972596 3.451264 35 H 2.844879 2.359779 6.090105 3.348664 4.011370 36 H 2.442370 7.132751 10.547837 6.047859 6.851379 37 H 4.410475 8.649314 11.383062 6.625188 7.512033 38 H 6.753046 10.704996 12.721846 8.011627 9.059192 39 H 7.106783 9.642673 9.787615 5.758663 7.680081 40 H 4.915169 7.283350 7.967011 3.581840 5.776751 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889396 43 H 7.269882 2.557583 4.499277 5.745250 5.020594 44 H 3.696801 2.323795 6.411202 3.345480 2.051443 45 H 3.624923 3.890335 6.706619 2.569250 2.057722 46 H 4.223806 4.805380 5.409649 2.567367 5.213726 47 H 3.538358 4.576946 6.401333 3.903327 5.931490 48 H 4.648445 3.724851 4.678740 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688063 0.000000 9 N 9.806984 12.012260 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862985 0.000000 11 C 2.201372 1.318656 5.760550 11.720553 2.082946 12 C 2.440303 3.587315 3.289166 9.910107 3.468032 13 C 3.198329 4.419678 2.953898 9.960681 4.224035 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889047 3.133083 10.287431 6.726727 16 C 4.971769 6.463462 1.301534 8.865646 6.189096 17 C 6.463434 8.097428 2.300813 7.744383 7.715940 18 C 5.740821 7.617389 1.376348 6.843739 7.045096 19 C 8.882429 11.095675 6.465061 1.159412 9.992826 20 C 6.220458 8.289005 2.455742 5.377784 7.515789 21 C 7.228903 9.254504 3.729600 4.819513 8.482104 22 C 7.971719 10.079754 4.867795 3.501345 9.180854 23 C 7.830744 10.036700 5.070826 2.586424 9.011688 24 C 6.911009 9.155720 4.228669 3.501574 8.108652 25 C 6.047392 8.245435 2.849238 4.820629 7.316348 26 C 3.621381 4.165715 4.409970 11.310404 4.258628 27 C 4.000797 4.543347 5.167453 11.524437 4.470037 28 C 4.963124 4.962412 6.510139 12.848775 5.124643 29 C 5.550518 5.068369 7.178638 13.908677 5.572946 30 C 5.280195 4.722974 6.658395 13.740036 5.398846 31 C 4.366500 4.258739 5.336328 12.503069 4.761998 32 H 2.094528 2.144695 6.882990 10.891817 1.077439 33 H 3.224364 2.146997 6.088931 12.467845 3.140531 34 H 3.497291 5.417263 1.961385 8.143442 4.744548 35 H 5.063418 5.866766 3.314894 10.914416 6.005933 36 H 7.351002 8.954496 3.340553 7.705682 8.581921 37 H 7.624674 9.511748 4.075888 5.620154 8.857820 38 H 8.841278 10.899406 5.825716 3.483151 10.018251 39 H 7.088789 9.347440 4.861801 3.484095 8.221103 40 H 5.505170 7.690826 2.492033 5.632002 6.768465 41 H 3.954512 4.918837 4.919462 10.749418 4.542468 42 H 6.461883 5.754196 8.247112 14.916530 6.338734 43 H 6.035457 5.191755 7.413521 14.629843 6.057323 44 H 3.283754 3.899735 3.763649 10.633792 4.107080 45 H 2.618411 4.195357 2.695680 8.930917 3.814469 46 H 5.622659 7.074703 2.924626 9.531930 6.711134 47 H 6.651965 7.841418 3.442836 10.486313 7.718241 48 H 5.879930 6.795551 4.132806 11.228143 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477763 17 C 7.054193 4.644492 4.772230 3.903890 4.682949 18 C 6.703037 4.263517 4.238402 3.656515 4.326017 19 C 10.730371 8.835976 8.881197 8.881430 9.192106 20 C 7.544415 5.242688 5.249833 4.912716 5.438186 21 C 8.531305 6.309957 6.508863 6.131030 6.725139 22 C 9.485411 7.381119 7.567843 7.321307 7.829417 23 C 9.563984 7.548638 7.585053 7.508319 7.869305 24 C 8.698370 6.686816 6.541432 6.558243 6.809024 25 C 7.652574 5.486649 5.287241 5.200078 5.508829 26 C 3.289615 2.527682 1.516853 2.516190 3.004269 27 C 4.022642 3.635847 2.525830 3.555055 3.567994 28 C 4.603159 4.771013 3.793503 4.696194 4.572109 29 C 4.614859 5.106158 4.334260 5.072569 5.081138 30 C 3.982043 4.384017 3.832055 4.406792 4.702412 31 C 3.266229 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118998 6.635860 7.563653 33 H 1.077243 2.824373 3.702331 4.709072 5.898122 34 H 4.704607 2.636450 1.919521 2.479562 3.009412 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918811 5.584690 5.821974 4.936895 5.688627 37 H 8.707527 6.489443 6.815457 6.306808 7.009148 38 H 10.311715 8.253885 8.534798 8.253647 8.805297 39 H 9.001777 7.131069 6.870057 7.025360 7.144807 40 H 7.110102 4.979954 4.552467 4.566404 4.737529 41 H 4.531177 3.894718 2.722396 3.780377 3.654319 42 H 5.438244 6.153161 5.413612 6.115856 6.037390 43 H 4.437424 5.042186 4.676268 5.095382 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183626 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258275 6.734838 27 C 4.828128 7.187928 6.530310 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739320 29 C 6.522916 8.911638 8.507863 12.898899 9.517922 30 C 5.829156 8.135068 7.910535 12.682329 9.047119 31 C 4.500092 6.782011 6.560213 11.426458 7.714713 32 H 7.059178 8.501256 7.732617 10.104559 8.038561 33 H 5.474152 7.182674 7.017651 11.440449 8.010801 34 H 2.470418 4.214239 3.203595 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032630 2.677025 4.580287 2.144394 41 H 4.847977 7.102669 6.268739 9.801496 6.920575 42 H 7.580110 9.971400 9.579872 13.921218 10.586377 43 H 6.474586 8.684624 8.601608 13.555105 9.809004 44 H 3.044626 4.662547 4.599612 9.535451 5.744039 45 H 2.631739 3.929806 3.455184 7.854365 4.314530 46 H 2.745160 4.782416 4.140490 8.473115 5.014405 47 H 2.699096 4.526523 4.395806 9.382197 5.560864 48 H 3.427877 5.713626 5.374978 10.150545 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015533 9.053882 8.999618 7.885113 6.674510 27 C 8.706669 9.619013 9.369451 8.139134 7.046844 28 C 10.083655 11.000498 10.733000 9.484339 8.412934 29 C 10.820401 11.833998 11.694285 10.505180 9.356481 30 C 10.279617 11.387071 11.407706 10.316572 9.085733 31 C 8.923627 10.050469 10.126521 9.085028 7.826046 32 H 8.965766 9.529452 9.243802 8.345795 7.704978 33 H 8.978209 10.028554 10.214770 9.380444 8.252688 34 H 5.149286 6.027661 5.844189 4.703443 3.517958 35 H 6.802465 8.064201 8.377845 7.511501 6.139670 36 H 2.909850 4.235146 5.267312 5.289035 4.294294 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286455 9.087138 8.705442 7.418706 6.423841 42 H 11.894962 12.899898 12.734420 11.525907 10.396921 43 H 10.990483 12.148150 12.253552 11.212380 9.951705 44 H 6.707954 7.877704 8.206680 7.445573 6.197741 45 H 5.310447 6.355979 6.568152 5.796734 4.630962 46 H 6.362747 7.338472 7.212622 6.061703 4.841998 47 H 6.749233 7.894676 8.044718 7.085091 5.784514 48 H 7.780708 8.868333 8.852746 7.736717 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138763 5.137782 5.713070 6.259852 6.255412 33 H 3.393759 4.307295 4.736923 4.448313 3.557861 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256607 9.528866 9.938505 9.113503 37 H 8.326222 9.154243 10.513599 11.135729 10.472746 38 H 10.034498 10.646458 12.028852 12.830290 12.335224 39 H 8.101127 8.172890 9.469781 10.584761 10.536197 40 H 5.845714 6.097763 7.445966 8.444791 8.270255 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360047 3.611748 4.716640 5.485268 5.324355 47 H 3.995958 4.611082 5.522627 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717772 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388153 5.246156 0.000000 35 H 2.804243 7.004630 4.399276 3.488798 0.000000 36 H 7.763642 9.348661 8.016756 5.250611 5.199770 37 H 9.098668 9.414552 9.050755 5.696828 6.828813 38 H 10.984074 10.350747 10.832923 7.057664 8.936624 39 H 9.377409 8.350106 9.752940 4.963980 8.038075 40 H 7.067324 7.169768 7.724767 2.691116 5.585019 41 H 3.358320 5.064707 5.006569 3.154338 4.414027 42 H 3.376735 6.943452 5.222080 6.904325 5.947149 43 H 2.129379 6.934143 3.784982 6.532446 4.530450 44 H 2.971934 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255550 46 H 4.353280 7.438489 6.391894 2.552955 3.054030 47 H 4.500952 8.579713 6.691628 3.837351 2.508585 48 H 3.199575 7.595339 5.774861 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263649 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466020 0.000000 41 H 8.175923 8.844805 10.138281 7.348489 5.422765 42 H 10.993709 12.213734 13.900963 11.566775 9.466309 43 H 9.610300 11.099047 13.062623 11.485759 9.182472 44 H 5.522562 6.719414 8.685125 7.983192 5.777261 45 H 4.826428 5.503045 7.206550 6.318559 4.272321 46 H 5.800037 6.802180 8.358539 6.287286 3.970785 47 H 5.429699 6.936664 8.818356 7.499698 5.133022 48 H 6.718216 8.072421 9.857029 7.990494 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371534 6.436935 6.187934 4.651632 4.331886 47 H 4.720234 6.816443 6.074743 4.766735 4.906386 48 H 3.315815 5.104015 4.705300 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469825842 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071305619 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000051 0.000005656 0.000002241 2 9 0.000002904 0.000004281 0.000002002 3 9 -0.000002743 -0.000002427 -0.000001258 4 8 -0.000000925 -0.000001307 -0.000000736 5 7 0.000004955 -0.000001276 0.000000132 6 7 0.000004566 -0.000003733 -0.000000917 7 7 0.000007503 -0.000003005 -0.000000274 8 7 -0.000001450 0.000001278 0.000000268 9 7 -0.000003644 -0.000007447 -0.000003333 10 6 0.000006114 -0.000004730 -0.000001048 11 6 0.000006324 -0.000001069 0.000000415 12 6 0.000003176 0.000000647 0.000000646 13 6 0.000000078 0.000000642 0.000000378 14 6 -0.000001056 0.000003263 0.000001063 15 6 -0.000004089 0.000003385 0.000000798 16 6 -0.000000824 0.000003139 0.000001279 17 6 -0.000000341 0.000004034 0.000001501 18 6 -0.000001071 0.000001776 0.000000426 19 6 -0.000003258 -0.000005859 -0.000002694 20 6 -0.000001605 -0.000000276 -0.000000318 21 6 -0.000000916 -0.000000024 -0.000000051 22 6 -0.000001382 -0.000001920 -0.000000873 23 6 -0.000002606 -0.000004023 -0.000001891 24 6 -0.000003407 -0.000004208 -0.000001982 25 6 -0.000002881 -0.000002355 -0.000001307 26 6 0.000000226 0.000000803 0.000000422 27 6 -0.000001182 -0.000000906 -0.000000547 28 6 -0.000001401 -0.000000697 -0.000000463 29 6 -0.000000016 0.000000986 0.000000399 30 6 0.000001373 0.000002768 0.000001182 31 6 0.000001285 0.000002766 0.000001152 32 1 0.000006592 -0.000006714 -0.000001792 33 1 0.000006818 0.000000968 0.000001170 34 1 -0.000001394 -0.000001236 -0.000000545 35 1 -0.000000119 0.000004770 0.000001801 36 1 0.000000103 0.000004877 0.000001891 37 1 0.000000154 0.000001522 0.000000620 38 1 -0.000000809 -0.000001715 -0.000000746 39 1 -0.000004446 -0.000005820 -0.000002801 40 1 -0.000003503 -0.000002513 -0.000001389 41 1 -0.000002316 -0.000002267 -0.000001155 42 1 -0.000000194 0.000001056 0.000000392 43 1 0.000002435 0.000004150 0.000001908 44 1 0.000004053 0.000002354 0.000001397 45 1 0.000003122 0.000000080 0.000000411 46 1 -0.000005025 0.000001765 0.000000078 47 1 -0.000004985 0.000005055 0.000001340 48 1 -0.000004247 0.000003507 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000044 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 43 DE= 4.64D-11 DEPred=-1.45D-11 R=-3.20D+00 Trust test=-3.20D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00171 0.00239 0.00320 0.00355 0.00682 Eigenvalues --- 0.00850 0.01133 0.01330 0.01683 0.01778 Eigenvalues --- 0.01832 0.01889 0.01938 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02249 0.02257 0.02268 0.02273 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02322 0.02566 Eigenvalues --- 0.02591 0.02648 0.03579 0.03843 0.04695 Eigenvalues --- 0.04836 0.04967 0.05388 0.05446 0.05611 Eigenvalues --- 0.05697 0.05963 0.05973 0.06572 0.06907 Eigenvalues --- 0.07522 0.08323 0.08510 0.09613 0.12748 Eigenvalues --- 0.15490 0.15574 0.15742 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16047 0.16074 0.16146 0.16428 0.17038 Eigenvalues --- 0.19164 0.19426 0.20613 0.22056 0.22238 Eigenvalues --- 0.22808 0.22915 0.23089 0.23595 0.24003 Eigenvalues --- 0.24172 0.24605 0.24950 0.24999 0.25068 Eigenvalues --- 0.25158 0.25637 0.25818 0.26254 0.26367 Eigenvalues --- 0.29503 0.30038 0.30476 0.31325 0.32727 Eigenvalues --- 0.33723 0.34233 0.34787 0.34957 0.35009 Eigenvalues --- 0.35082 0.35188 0.35369 0.35845 0.35949 Eigenvalues --- 0.35977 0.35992 0.36030 0.36092 0.36191 Eigenvalues --- 0.36401 0.36484 0.36587 0.37081 0.38481 Eigenvalues --- 0.39133 0.40104 0.41378 0.42281 0.42917 Eigenvalues --- 0.43256 0.43934 0.46113 0.46342 0.46865 Eigenvalues --- 0.47244 0.47588 0.47663 0.47985 0.48411 Eigenvalues --- 0.48853 0.49385 0.50301 0.52403 0.52744 Eigenvalues --- 0.53506 0.54018 0.54543 0.55844 0.60167 Eigenvalues --- 0.63744 0.67321 1.28825 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-4.13648381D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.71270402D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005085 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 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D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-2.583546D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103164 6.706953 2 9 0 -1.697957 11.030869 3.033333 3 9 0 2.321127 9.169673 -0.074250 4 8 0 1.177305 8.315287 4.492331 5 7 0 1.079664 11.286655 4.980764 6 7 0 2.365472 11.070293 5.325466 7 7 0 2.158591 13.025049 4.211873 8 7 0 -0.480507 7.326304 6.511777 9 7 0 3.577049 4.015049 12.028616 10 6 0 2.968326 12.140064 4.844076 11 6 0 0.977267 12.448359 4.315585 12 6 0 0.046932 10.313792 5.240859 13 6 0 0.063485 9.133602 4.239504 14 6 0 -1.258133 8.319263 4.395883 15 6 0 -1.262521 7.089592 3.487089 16 6 0 -1.427900 7.895379 5.824324 17 6 0 -2.170537 7.374838 8.072285 18 6 0 -0.877209 7.027835 7.795475 19 6 0 2.820729 4.525184 11.313089 20 6 0 0.069095 6.385311 8.712491 21 6 0 -0.209390 6.270705 10.078589 22 6 0 0.686347 5.659810 10.934073 23 6 0 1.889806 5.153221 10.432570 24 6 0 2.181381 5.264888 9.070401 25 6 0 1.275717 5.875526 8.223229 26 6 0 0.192755 9.629652 2.811896 27 6 0 1.221326 9.171598 1.995005 28 6 0 1.317694 9.627939 0.693626 29 6 0 0.424060 10.533399 0.153386 30 6 0 -0.604296 11.000372 0.960193 31 6 0 -0.697937 10.542420 2.259051 32 1 0 4.029025 12.289407 4.960221 33 1 0 0.037496 12.824276 3.946846 34 1 0 0.991855 7.854053 5.328283 35 1 0 -2.085134 8.975092 4.125318 36 1 0 -2.727371 7.232198 8.982009 37 1 0 -1.127610 6.672460 10.482503 38 1 0 0.464457 5.577888 11.988008 39 1 0 3.110702 4.872383 8.684006 40 1 0 1.494926 5.956750 7.169192 41 1 0 1.937661 8.464706 2.381688 42 1 0 0.534548 10.864843 -0.868147 43 1 0 -1.328836 11.713599 0.596354 44 1 0 -0.907536 10.831515 5.209459 45 1 0 0.199164 9.921024 6.243300 46 1 0 -0.412103 6.452173 3.721652 47 1 0 -2.178054 6.518132 3.627607 48 1 0 -1.197692 7.387423 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647056 4.215471 4.784555 0.000000 5 N 5.382632 3.401924 5.619253 3.012827 0.000000 6 N 6.202008 4.665500 5.724619 3.113827 1.348680 7 N 7.487722 4.498741 5.767253 4.819071 2.185702 8 N 2.551101 5.225472 7.390731 2.793670 4.523551 9 N 9.328374 12.568315 13.214645 9.002578 10.430024 10 C 7.364414 5.126724 5.782043 4.237972 2.077026 11 C 6.297038 3.287898 5.641489 4.141683 1.342573 12 C 3.966866 2.903792 5.893331 2.414966 1.442444 13 C 3.993462 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066397 5.789334 2.437350 3.822668 15 C 3.752958 3.991136 5.463735 2.909568 5.033113 16 C 1.731166 4.206407 7.104379 2.955947 4.301189 17 C 1.711870 6.243471 9.474308 4.990847 5.951774 18 C 2.538386 6.275022 8.760673 4.097477 5.467128 19 C 8.171589 11.458483 12.308224 7.974238 9.425876 20 C 3.975443 7.546954 9.488473 4.771025 6.242612 21 C 4.688197 8.631954 10.857609 6.108152 7.266996 22 C 6.059623 9.846567 11.669397 6.984887 8.201096 23 C 6.749037 10.107794 11.256606 6.767035 8.246062 24 C 6.283988 9.205541 9.944421 5.592122 7.362105 25 C 4.971897 7.896539 8.988462 4.458892 6.311286 26 C 5.204117 2.363733 3.615437 2.349629 2.869887 27 C 6.352223 3.613478 2.343369 2.640425 3.661733 28 C 7.503059 4.066521 1.344068 4.021558 4.602993 29 C 7.740926 3.611721 2.347430 4.930907 4.929583 30 C 6.833831 2.344127 3.602726 4.781191 4.368371 31 C 5.531213 1.355778 4.055056 3.669359 3.334887 32 H 8.283903 6.172125 6.164053 4.913742 3.115231 33 H 6.208963 2.657557 5.894091 4.682703 2.125883 34 H 4.138784 4.753319 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011366 36 H 2.442368 7.132765 10.547842 6.047874 6.851430 37 H 4.410472 8.649344 11.383097 6.625230 7.512122 38 H 6.753043 10.705010 12.721879 8.011659 9.059248 39 H 7.106787 9.642627 9.787603 5.758624 7.679974 40 H 4.915176 7.283304 7.966990 3.581782 5.776638 41 H 6.501286 4.497505 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587613 5.970602 5.889382 43 H 7.269896 2.557584 4.499278 5.745250 5.020577 44 H 3.696844 2.323797 6.411206 3.345480 2.051442 45 H 3.624983 3.890336 6.706615 2.569250 2.057723 46 H 4.223783 4.805378 5.409642 2.567363 5.213726 47 H 3.538313 4.576948 6.401331 3.903325 5.931489 48 H 4.648420 3.724849 4.678740 3.271836 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688056 0.000000 9 N 9.806967 12.012227 7.606819 0.000000 10 C 1.318931 1.355931 6.152070 10.862966 0.000000 11 C 2.201372 1.318656 5.760538 11.720513 2.082946 12 C 2.440303 3.587315 3.289151 9.910073 3.468032 13 C 3.198317 4.419683 2.953892 9.960672 4.224030 14 C 4.643577 5.818272 2.463266 10.008190 5.715099 15 C 5.691041 6.889048 3.133100 10.287465 6.726719 16 C 4.971782 6.463469 1.301534 8.865648 6.189107 17 C 6.463496 8.097469 2.300813 7.744384 7.715998 18 C 5.740852 7.617405 1.376349 6.843740 7.045124 19 C 8.882417 11.095648 6.465063 1.159412 9.992813 20 C 6.220477 8.289009 2.455743 5.377785 7.515807 21 C 7.228979 9.254558 3.729604 4.819513 8.482180 22 C 7.971779 10.079793 4.867798 3.501345 9.180915 23 C 7.830741 10.036682 5.070828 2.586424 9.011684 24 C 6.910944 9.155649 4.228669 3.501574 8.108585 25 C 6.047330 8.245370 2.849237 4.820630 7.316286 26 C 3.621351 4.165714 4.409968 11.310400 4.258605 27 C 4.000761 4.543354 5.167454 11.524443 4.470012 28 C 4.963081 4.962412 6.510141 12.848783 5.124607 29 C 5.550473 5.068357 7.178638 13.908678 5.572902 30 C 5.280154 4.722953 6.658392 13.740029 5.398803 31 C 4.366467 4.258723 5.336324 12.503059 4.761965 32 H 2.094528 2.144695 6.882993 10.891808 1.077439 33 H 3.224365 2.146997 6.088915 12.467795 3.140531 34 H 3.497289 5.417273 1.961384 8.143442 4.744553 35 H 5.063410 5.866758 3.314893 10.914416 6.005924 36 H 7.351077 8.954549 3.340553 7.705684 8.581993 37 H 7.624801 9.511850 4.075895 5.620153 8.857948 38 H 8.841370 10.899475 5.825721 3.483151 10.018347 39 H 7.088670 9.347323 4.861799 3.484096 8.220980 40 H 5.505042 7.690711 2.492029 5.632002 6.768341 41 H 3.954483 4.918854 4.919465 10.749431 4.542453 42 H 6.461837 5.754182 8.247112 14.916534 6.338687 43 H 6.035417 5.191727 7.413517 14.629832 6.057278 44 H 3.283756 3.899731 3.763627 10.633749 4.107080 45 H 2.618421 4.195357 2.695664 8.930875 3.814476 46 H 5.622648 7.074707 2.924650 9.531976 6.711128 47 H 6.651957 7.841418 3.442854 10.486353 7.718235 48 H 5.879912 6.795550 4.132822 11.228179 6.761117 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866808 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892108 2.503813 1.499648 2.477763 17 C 7.054224 4.644523 4.772244 3.903889 4.682935 18 C 6.703043 4.263521 4.238406 3.656517 4.326022 19 C 10.730336 8.835945 8.881189 8.881436 9.192138 20 C 7.544408 5.242679 5.249833 4.912719 5.438201 21 C 8.531340 6.309984 6.508883 6.131036 6.725142 22 C 9.485432 7.381132 7.567856 7.321314 7.829428 23 C 9.563956 7.548612 7.585048 7.508325 7.869333 24 C 8.698299 6.686756 6.541406 6.558246 6.809066 25 C 7.652508 5.486589 5.287214 5.200080 5.508869 26 C 3.289627 2.527681 1.516853 2.516190 3.004267 27 C 4.022663 3.635846 2.525830 3.555054 3.567991 28 C 4.603178 4.771012 3.793503 4.696193 4.572106 29 C 4.614869 5.106157 4.334260 5.072569 5.081136 30 C 3.982043 4.384015 3.832055 4.406792 4.702411 31 C 3.266228 3.081927 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118989 6.635854 7.563640 33 H 1.077243 2.824373 3.702351 4.709079 5.898137 34 H 4.704616 2.636444 1.919520 2.479564 3.009420 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918850 5.584728 5.821990 4.936894 5.688608 37 H 8.707605 6.489506 6.815494 6.306817 7.009138 38 H 10.311760 8.253917 8.534822 8.253655 8.805300 39 H 9.001669 7.130980 6.870015 7.025361 7.144861 40 H 7.109994 4.979857 4.552415 4.566404 4.737587 41 H 4.531204 3.894719 2.722396 3.780375 3.654315 42 H 5.438253 6.153159 5.413612 6.115855 6.037388 43 H 4.437416 5.042184 4.676268 5.095383 5.453640 44 H 2.639256 1.086292 2.183255 2.663876 4.134557 45 H 3.272453 1.087350 2.157230 2.846454 4.213102 46 H 6.183635 4.175021 2.772077 2.157865 1.088362 47 H 6.752552 4.686169 3.498513 2.163464 1.088353 48 H 5.818367 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258272 6.734839 27 C 4.828128 7.187935 6.530315 10.534418 7.363128 28 C 6.071583 8.466926 7.874922 11.877299 8.739326 29 C 6.522917 8.911645 8.507867 12.898901 9.517926 30 C 5.829158 8.135076 7.910538 12.682323 9.047119 31 C 4.500094 6.782021 6.560216 11.426449 7.714711 32 H 7.059192 8.501323 7.732653 10.104557 8.038589 33 H 5.474152 7.182689 7.017646 11.440404 8.010782 34 H 2.470421 4.214252 3.203603 7.088304 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847977 7.102675 6.268746 9.801508 6.920584 42 H 7.580111 9.971406 9.579876 13.921221 10.586381 43 H 6.474588 8.684633 8.601610 13.555095 9.809003 44 H 3.044624 4.662570 4.599606 9.535412 5.744020 45 H 2.631752 3.929851 3.455194 7.854327 4.314520 46 H 2.745162 4.782406 4.140500 8.473158 5.014428 47 H 2.699093 4.526496 4.395807 9.382234 5.560878 48 H 3.427876 5.713613 5.374983 10.150579 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015552 9.053897 8.999616 7.885093 6.674489 27 C 8.706691 9.619034 9.369457 8.139123 7.046831 28 C 10.083677 11.000519 10.733008 9.484331 8.412924 29 C 10.820420 11.834015 11.694287 10.505168 9.356467 30 C 10.279633 11.387083 11.407702 10.316553 9.085714 31 C 8.923643 10.050479 10.126514 9.085004 7.826023 32 H 8.965858 9.529531 9.243809 8.345731 7.704920 33 H 8.978225 10.028556 10.214732 9.380373 8.252622 34 H 5.149310 6.027680 5.844190 4.703424 3.517934 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286480 9.087163 8.705454 7.418700 6.423832 42 H 11.894981 12.899915 12.734424 11.525896 10.396910 43 H 10.990497 12.148159 12.253545 11.212358 9.951684 44 H 6.707967 7.877704 8.206646 7.445510 6.197680 45 H 5.310479 6.355993 6.568120 5.796661 4.630890 46 H 6.362757 7.338491 7.212661 6.061759 4.842051 47 H 6.749225 7.894679 8.044749 7.085147 5.784568 48 H 7.780713 8.868346 8.852775 7.736758 6.467212 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138731 5.137744 5.713017 6.259792 6.255358 33 H 3.393794 4.307342 4.736974 4.448358 3.557895 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234999 8.256616 9.528873 9.938513 9.113513 37 H 8.326257 9.154279 10.513633 11.135762 10.472778 38 H 10.034523 10.646488 12.028881 12.830316 12.335245 39 H 8.101092 8.172865 9.469760 10.584735 10.536164 40 H 5.845673 6.097730 7.445938 8.444762 8.270219 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443758 4.433336 5.668852 6.124756 5.451767 46 H 3.360042 3.611741 4.716633 5.485262 5.324351 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664145 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717731 0.000000 33 H 2.931959 4.152748 0.000000 34 H 4.416208 5.388156 5.246168 0.000000 35 H 2.804244 7.004619 4.399276 3.488799 0.000000 36 H 7.763654 9.348744 8.016775 5.250625 5.199769 37 H 9.098701 9.414699 9.050808 5.696866 6.828819 38 H 10.984094 10.350865 10.832946 7.057692 8.936627 39 H 9.377371 8.349978 9.752839 4.963944 8.038070 40 H 7.067284 7.169640 7.724670 2.691057 5.585015 41 H 3.358320 5.064679 5.006616 3.154341 4.414026 42 H 3.376735 6.943386 5.222125 6.904326 5.947149 43 H 2.129379 6.934087 3.785005 6.532446 4.530452 44 H 2.971937 5.153367 2.541332 3.533707 2.451205 45 H 4.131000 4.682239 3.705227 2.395408 3.255557 46 H 4.353277 7.438478 6.391912 2.552965 3.054030 47 H 4.500954 8.579703 6.691639 3.837357 2.508586 48 H 3.199574 7.595318 5.774882 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263631 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844842 10.138315 7.348470 5.422734 42 H 10.993716 12.213766 13.900989 11.566752 9.466283 43 H 9.610310 11.099077 13.062642 11.485723 9.182436 44 H 5.522592 6.719462 8.685142 7.983105 5.777171 45 H 4.826481 5.503121 7.206586 6.318455 4.272205 46 H 5.800022 6.802175 8.358550 6.287356 3.970861 47 H 5.429665 6.936631 8.818346 7.499773 5.133104 48 H 6.718199 8.072415 9.857037 7.990547 5.625144 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478312 7.181640 6.118505 1.767090 0.000000 46 H 3.371526 6.436929 6.187931 4.651629 4.331891 47 H 4.720230 6.816444 6.074746 4.766733 4.906393 48 H 3.315815 5.104014 4.705299 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468946050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070425826 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000000 -0.000021 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2352. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000142 0.000005723 0.000002190 2 9 0.000002890 0.000004328 0.000002007 3 9 -0.000002744 -0.000002412 -0.000001282 4 8 -0.000001090 -0.000001369 -0.000000510 5 7 0.000004507 -0.000001284 0.000000147 6 7 0.000004679 -0.000003756 -0.000000820 7 7 0.000007333 -0.000003157 -0.000000268 8 7 -0.000001493 0.000001283 0.000000368 9 7 -0.000003622 -0.000007480 -0.000003328 10 6 0.000006253 -0.000004614 -0.000001089 11 6 0.000006543 -0.000000908 0.000000273 12 6 0.000003106 0.000000531 0.000000594 13 6 0.000000292 0.000000966 0.000000299 14 6 -0.000001063 0.000003212 0.000001126 15 6 -0.000004071 0.000003349 0.000000816 16 6 -0.000001027 0.000003101 0.000001008 17 6 -0.000000115 0.000004039 0.000001552 18 6 -0.000001147 0.000001591 0.000000614 19 6 -0.000003198 -0.000005915 -0.000002608 20 6 -0.000001671 -0.000000177 -0.000000304 21 6 -0.000000802 -0.000000077 -0.000000167 22 6 -0.000001438 -0.000001797 -0.000000916 23 6 -0.000002726 -0.000003957 -0.000001850 24 6 -0.000003517 -0.000004212 -0.000002160 25 6 -0.000002910 -0.000002362 -0.000001217 26 6 0.000000122 0.000000899 0.000000251 27 6 -0.000001332 -0.000000840 -0.000000402 28 6 -0.000001383 -0.000000721 -0.000000510 29 6 -0.000000060 0.000001037 0.000000391 30 6 0.000001349 0.000002710 0.000001316 31 6 0.000001567 0.000002493 0.000001119 32 1 0.000006579 -0.000006693 -0.000001755 33 1 0.000006915 0.000000867 0.000001210 34 1 -0.000001306 -0.000001129 -0.000000707 35 1 -0.000000108 0.000004756 0.000001843 36 1 0.000000145 0.000004851 0.000001898 37 1 0.000000164 0.000001604 0.000000640 38 1 -0.000000769 -0.000001697 -0.000000762 39 1 -0.000004421 -0.000005874 -0.000002800 40 1 -0.000003518 -0.000002556 -0.000001398 41 1 -0.000002292 -0.000002246 -0.000001137 42 1 -0.000000173 0.000001051 0.000000386 43 1 0.000002403 0.000004174 0.000001892 44 1 0.000004135 0.000002321 0.000001434 45 1 0.000003172 0.000000038 0.000000382 46 1 -0.000005071 0.000001779 0.000000056 47 1 -0.000004997 0.000005045 0.000001338 48 1 -0.000004228 0.000003483 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000048 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 44 DE= -2.73D-11 DEPred=-2.58D-11 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00217 0.00236 0.00287 0.00350 0.00687 Eigenvalues --- 0.00845 0.01131 0.01327 0.01683 0.01775 Eigenvalues --- 0.01830 0.01885 0.01938 0.02111 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02241 Eigenvalues --- 0.02250 0.02257 0.02269 0.02273 0.02282 Eigenvalues --- 0.02297 0.02310 0.02315 0.02322 0.02563 Eigenvalues --- 0.02578 0.02646 0.03579 0.03826 0.04695 Eigenvalues --- 0.04834 0.04971 0.05387 0.05441 0.05610 Eigenvalues --- 0.05696 0.05947 0.05973 0.06562 0.06873 Eigenvalues --- 0.07509 0.08288 0.08493 0.09613 0.12733 Eigenvalues --- 0.15438 0.15512 0.15720 0.15896 0.15980 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16038 0.16074 0.16147 0.16408 0.17048 Eigenvalues --- 0.19165 0.19424 0.20602 0.22057 0.22247 Eigenvalues --- 0.22778 0.22910 0.23087 0.23593 0.24014 Eigenvalues --- 0.24198 0.24608 0.24949 0.24996 0.25075 Eigenvalues --- 0.25159 0.25650 0.25806 0.26234 0.26351 Eigenvalues --- 0.29463 0.30034 0.30449 0.31310 0.32733 Eigenvalues --- 0.33712 0.34262 0.34780 0.34955 0.35008 Eigenvalues --- 0.35079 0.35172 0.35365 0.35843 0.35949 Eigenvalues --- 0.35978 0.35993 0.36030 0.36090 0.36182 Eigenvalues --- 0.36401 0.36486 0.36593 0.37097 0.38495 Eigenvalues --- 0.39135 0.40118 0.41371 0.42281 0.42919 Eigenvalues --- 0.43219 0.43895 0.46111 0.46347 0.46862 Eigenvalues --- 0.47225 0.47567 0.47644 0.47980 0.48371 Eigenvalues --- 0.48853 0.49374 0.50298 0.52393 0.52736 Eigenvalues --- 0.53462 0.54006 0.54531 0.55862 0.60166 Eigenvalues --- 0.63716 0.67403 1.28808 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.85177522D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17310074D-03 Quartic linear search produced a step of -0.23911. Iteration 1 RMS(Cart)= 0.00001260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 -0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 0.00000 -0.00000 2.14634 A42 1.92942 0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 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-0.00000 2.06262 A76 2.09994 0.00000 -0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 0.00000 -3.12098 D5 1.24371 -0.00000 0.00000 -0.00000 0.00000 1.24371 D6 -0.85111 0.00000 0.00000 -0.00000 0.00000 -0.85111 D7 -2.93437 -0.00000 0.00000 -0.00000 0.00000 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 -0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 -0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 -0.00000 -0.00000 -0.00000 0.08209 D14 -1.34745 -0.00000 -0.00001 0.00000 -0.00000 -1.34745 D15 2.79715 -0.00000 -0.00001 0.00000 -0.00000 2.79714 D16 0.75017 -0.00000 -0.00001 0.00000 -0.00000 0.75017 D17 1.70793 -0.00000 -0.00001 0.00000 -0.00000 1.70793 D18 -0.43066 -0.00000 -0.00001 0.00000 -0.00000 -0.43066 D19 -2.47764 -0.00000 -0.00001 0.00000 -0.00000 -2.47764 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 0.00000 -0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 -0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 -0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 -0.00000 -0.00000 -0.00000 -0.00000 -3.13838 D30 1.25010 0.00000 -0.00000 0.00000 0.00000 1.25010 D31 -2.92186 0.00000 -0.00000 0.00000 0.00000 -2.92186 D32 -0.81065 -0.00000 -0.00000 0.00000 0.00000 -0.81065 D33 -2.92535 0.00000 -0.00000 0.00000 0.00000 -2.92535 D34 -0.81414 0.00000 -0.00000 0.00000 0.00000 -0.81413 D35 1.29708 -0.00000 -0.00000 0.00000 0.00000 1.29708 D36 -0.84155 -0.00000 -0.00000 0.00000 0.00000 -0.84154 D37 1.26967 0.00000 -0.00000 0.00000 0.00000 1.26967 D38 -2.90230 -0.00000 -0.00000 0.00000 0.00000 -2.90230 D39 -0.98069 -0.00000 0.00000 -0.00000 -0.00000 -0.98070 D40 1.14423 -0.00000 0.00000 -0.00000 -0.00000 1.14423 D41 -3.07578 -0.00000 -0.00000 -0.00000 -0.00000 -3.07578 D42 -3.08319 0.00000 0.00000 -0.00000 -0.00000 -3.08319 D43 -0.95826 0.00000 0.00000 -0.00000 -0.00000 -0.95826 D44 1.10491 -0.00000 0.00000 -0.00000 -0.00000 1.10491 D45 1.07367 0.00000 0.00000 -0.00000 -0.00000 1.07367 D46 -3.08459 0.00000 0.00000 -0.00000 -0.00000 -3.08459 D47 -1.02142 -0.00000 0.00000 -0.00000 -0.00000 -1.02142 D48 0.08546 -0.00000 -0.00000 -0.00000 -0.00000 0.08546 D49 -3.06281 -0.00000 -0.00000 -0.00000 -0.00000 -3.06281 D50 2.17398 0.00000 -0.00000 -0.00000 -0.00000 2.17398 D51 -0.97429 0.00000 -0.00000 -0.00000 -0.00000 -0.97429 D52 -2.00620 -0.00000 -0.00000 -0.00000 -0.00000 -2.00620 D53 1.12871 -0.00000 -0.00000 -0.00000 -0.00000 1.12871 D54 1.02061 0.00000 0.00000 -0.00000 -0.00000 1.02060 D55 3.11469 0.00000 0.00000 -0.00000 -0.00000 3.11469 D56 -1.07335 0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10457 -0.00000 0.00000 -0.00000 -0.00000 -1.10457 D58 0.98952 -0.00000 0.00000 -0.00000 -0.00000 0.98952 D59 3.08466 0.00000 0.00000 -0.00000 -0.00000 3.08466 D60 3.09659 -0.00000 0.00000 -0.00000 -0.00000 3.09659 D61 -1.09250 -0.00000 0.00000 -0.00000 -0.00000 -1.09251 D62 1.00264 0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 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D81 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D82 -0.00587 0.00000 0.00000 0.00000 0.00000 -0.00587 D83 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D84 3.13686 -0.00000 0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 -0.00000 -0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 -0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 -0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 -0.00000 0.00000 -3.13563 D93 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 -0.00000 0.00000 0.00000 -0.00144 D96 -3.14051 0.00000 -0.00000 0.00000 0.00000 -3.14051 D97 0.00095 -0.00000 -0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 -0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? 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=-1.266639D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103174 6.706957 2 9 0 -1.697960 11.030863 3.033327 3 9 0 2.321137 9.169677 -0.074245 4 8 0 1.177307 8.315290 4.492334 5 7 0 1.079656 11.286659 4.980764 6 7 0 2.365465 11.070303 5.325472 7 7 0 2.158579 13.025056 4.211874 8 7 0 -0.480507 7.326302 6.511776 9 7 0 3.577044 4.015032 12.028609 10 6 0 2.968315 12.140076 4.844082 11 6 0 0.977257 12.448361 4.315583 12 6 0 0.046928 10.313793 5.240858 13 6 0 0.063485 9.133602 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262517 7.089589 3.487089 16 6 0 -1.427899 7.895378 5.824324 17 6 0 -2.170531 7.374850 8.072289 18 6 0 -0.877206 7.027839 7.795476 19 6 0 2.820725 4.525171 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209379 6.270722 10.078592 22 6 0 0.686356 5.659822 10.934075 23 6 0 1.889804 5.153213 10.432567 24 6 0 2.181371 5.264865 9.070395 25 6 0 1.275709 5.875507 8.223224 26 6 0 0.192757 9.629652 2.811896 27 6 0 1.221332 9.171600 1.995007 28 6 0 1.317701 9.627941 0.693628 29 6 0 0.424065 10.533397 0.153385 30 6 0 -0.604295 11.000367 0.960190 31 6 0 -0.697937 10.542415 2.259048 32 1 0 4.029013 12.289424 4.960232 33 1 0 0.037486 12.824273 3.946839 34 1 0 0.991857 7.854056 5.328286 35 1 0 -2.085133 8.975089 4.125316 36 1 0 -2.727363 7.232215 8.982015 37 1 0 -1.127591 6.672493 10.482509 38 1 0 0.464473 5.577913 11.988011 39 1 0 3.110683 4.872343 8.683995 40 1 0 1.494910 5.956719 7.169184 41 1 0 1.937669 8.464711 2.381693 42 1 0 0.534554 10.864841 -0.868147 43 1 0 -1.328836 11.713591 0.596349 44 1 0 -0.907542 10.831512 5.209457 45 1 0 0.199160 9.921026 6.243299 46 1 0 -0.412098 6.452172 3.721653 47 1 0 -2.178049 6.518127 3.627608 48 1 0 -1.197689 7.387419 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382621 3.401925 5.619253 3.012828 0.000000 6 N 6.201996 4.665501 5.724621 3.113830 1.348680 7 N 7.487710 4.498741 5.767252 4.819072 2.185702 8 N 2.551101 5.225473 7.390731 2.793669 4.523553 9 N 9.328374 12.568319 13.214642 9.002578 10.430035 10 C 7.364402 5.126725 5.782046 4.237974 2.077026 11 C 6.297026 3.287897 5.641486 4.141683 1.342573 12 C 3.966855 2.903793 5.893331 2.414966 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066396 5.789336 2.437351 3.822667 15 C 3.752964 3.991134 5.463739 2.909571 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301187 17 C 1.711870 6.243468 9.474308 4.990844 5.951764 18 C 2.538386 6.275021 8.760672 4.097474 5.467125 19 C 8.171589 11.458486 12.308220 7.974237 9.425886 20 C 3.975442 7.546954 9.488471 4.771023 6.242612 21 C 4.688197 8.631950 10.857603 6.108145 7.266986 22 C 6.059623 9.846565 11.669391 6.984881 8.201090 23 C 6.749036 10.107797 11.256603 6.767034 8.246069 24 C 6.283987 9.205548 9.944422 5.592126 7.362123 25 C 4.971896 7.896545 8.988463 4.458897 6.311303 26 C 5.204115 2.363733 3.615437 2.349629 2.869887 27 C 6.352223 3.613478 2.343370 2.640425 3.661733 28 C 7.503059 4.066521 1.344068 4.021558 4.602993 29 C 7.740925 3.611721 2.347430 4.930907 4.929583 30 C 6.833829 2.344127 3.602726 4.781191 4.368372 31 C 5.531210 1.355778 4.055056 3.669359 3.334887 32 H 8.283892 6.172127 6.164059 4.913745 3.115231 33 H 6.208952 2.657555 5.894086 4.682701 2.125883 34 H 4.138781 4.753319 5.717096 0.972596 3.451267 35 H 2.844880 2.359777 6.090106 3.348664 4.011363 36 H 2.442369 7.132761 10.547841 6.047870 6.851417 37 H 4.410472 8.649336 11.383089 6.625219 7.512101 38 H 6.753044 10.705005 12.721871 8.011650 9.059235 39 H 7.106786 9.642638 9.787606 5.758633 7.680003 40 H 4.915174 7.283314 7.966996 3.581795 5.776667 41 H 6.501286 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970603 5.889382 43 H 7.269893 2.557584 4.499277 5.745250 5.020578 44 H 3.696831 2.323798 6.411206 3.345480 2.051442 45 H 3.624972 3.890337 6.706614 2.569248 2.057723 46 H 4.223789 4.805376 5.409644 2.567365 5.213727 47 H 3.538322 4.576946 6.401336 3.903326 5.931489 48 H 4.648424 3.724846 4.678746 3.271840 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688059 0.000000 9 N 9.806979 12.012241 7.606818 0.000000 10 C 1.318931 1.355931 6.152073 10.862980 0.000000 11 C 2.201372 1.318656 5.760541 11.720525 2.082946 12 C 2.440303 3.587315 3.289153 9.910080 3.468032 13 C 3.198319 4.419683 2.953892 9.960674 4.224031 14 C 4.643578 5.818271 2.463265 10.008189 5.715100 15 C 5.691045 6.889048 3.133098 10.287459 6.726723 16 C 4.971781 6.463468 1.301534 8.865648 6.189106 17 C 6.463485 8.097459 2.300813 7.744383 7.715986 18 C 5.740849 7.617402 1.376349 6.843739 7.045121 19 C 8.882427 11.095660 6.465062 1.159412 9.992825 20 C 6.220477 8.289010 2.455742 5.377784 7.515807 21 C 7.228966 9.254547 3.729603 4.819513 8.482167 22 C 7.971771 10.079786 4.867797 3.501346 9.180906 23 C 7.830748 10.036691 5.070827 2.586424 9.011692 24 C 6.910966 9.155671 4.228669 3.501574 8.108609 25 C 6.047350 8.245389 2.849238 4.820630 7.316307 26 C 3.621354 4.165714 4.409968 11.310401 4.258608 27 C 4.000764 4.543353 5.167454 11.524441 4.470015 28 C 4.963083 4.962411 6.510141 12.848781 5.124610 29 C 5.550476 5.068357 7.178638 13.908677 5.572905 30 C 5.280157 4.722954 6.658392 13.740030 5.398806 31 C 4.366469 4.258723 5.336324 12.503061 4.761967 32 H 2.094528 2.144695 6.882996 10.891823 1.077439 33 H 3.224364 2.146996 6.088917 12.467808 3.140531 34 H 3.497292 5.417274 1.961384 8.143442 4.744556 35 H 5.063409 5.866755 3.314893 10.914415 6.005923 36 H 7.351062 8.954534 3.340553 7.705683 8.581978 37 H 7.624775 9.511826 4.075893 5.620153 8.857921 38 H 8.841354 10.899461 5.825719 3.483151 10.018330 39 H 7.088705 9.347358 4.861800 3.484095 8.221019 40 H 5.505078 7.690743 2.492031 5.632002 6.768377 41 H 3.954485 4.918852 4.919465 10.749427 4.542455 42 H 6.461839 5.754181 8.247113 14.916533 6.338689 43 H 6.035419 5.191727 7.413518 14.629834 6.057280 44 H 3.283756 3.899731 3.763628 10.633756 4.107080 45 H 2.618420 4.195357 2.695667 8.930883 3.814475 46 H 5.622653 7.074709 2.924648 9.531969 6.711132 47 H 6.651959 7.841418 3.442850 10.486344 7.718237 48 H 5.879918 6.795552 4.132820 11.228174 6.761122 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439243 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866807 3.896902 2.549981 1.529058 0.000000 16 C 5.365699 2.892106 2.503813 1.499648 2.477763 17 C 7.054214 4.644515 4.772240 3.903890 4.682939 18 C 6.703040 4.263519 4.238404 3.656517 4.326022 19 C 10.730347 8.835951 8.881190 8.881435 9.192133 20 C 7.544409 5.242679 5.249832 4.912718 5.438200 21 C 8.531331 6.309976 6.508877 6.131035 6.725143 22 C 9.485427 7.381127 7.567852 7.321312 7.829427 23 C 9.563964 7.548617 7.585048 7.508324 7.869329 24 C 8.698318 6.686769 6.541412 6.558245 6.809059 25 C 7.652525 5.486602 5.287220 5.200080 5.508862 26 C 3.289626 2.527681 1.516853 2.516190 3.004268 27 C 4.022661 3.635846 2.525830 3.555055 3.567995 28 C 4.603175 4.771012 3.793503 4.696194 4.572109 29 C 4.614867 5.106157 4.334260 5.072569 5.081137 30 C 3.982041 4.384016 3.832055 4.406792 4.702411 31 C 3.266227 3.081928 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.118991 6.635855 7.563645 33 H 1.077243 2.824373 3.702348 4.709076 5.898134 34 H 4.704616 2.636445 1.919520 2.479564 3.009421 35 H 4.634442 2.753588 2.157481 1.089609 2.153866 36 H 7.918837 5.584718 5.821986 4.936894 5.688614 37 H 8.707584 6.489489 6.815484 6.306815 7.009142 38 H 10.311749 8.253907 8.534816 8.253653 8.805301 39 H 9.001699 7.131001 6.870025 7.025361 7.144851 40 H 7.110023 4.979879 4.552427 4.566405 4.737576 41 H 4.531201 3.894718 2.722396 3.780377 3.654320 42 H 5.438251 6.153159 5.413612 6.115856 6.037390 43 H 4.437415 5.042184 4.676268 5.095383 5.453638 44 H 2.639257 1.086292 2.183254 2.663873 4.134555 45 H 3.272453 1.087350 2.157229 2.846453 4.213102 46 H 6.183635 4.175022 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818367 4.236235 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722789 10.258272 6.734838 27 C 4.828129 7.187934 6.530314 10.534416 7.363126 28 C 6.071584 8.466925 7.874921 11.877297 8.739325 29 C 6.522918 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135074 7.910537 12.682324 9.047119 31 C 4.500093 6.782018 6.560215 11.426451 7.714711 32 H 7.059191 8.501311 7.732649 10.104569 8.038589 33 H 5.474150 7.182681 7.017644 11.440415 8.010784 34 H 2.470421 4.214248 3.203600 7.088304 3.802832 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847978 7.102675 6.268745 9.801506 6.920582 42 H 7.580112 9.971405 9.579875 13.921221 10.586380 43 H 6.474587 8.684630 8.601609 13.555097 9.809002 44 H 3.044621 4.662560 4.599603 9.535418 5.744020 45 H 2.631750 3.929841 3.455191 7.854334 4.314521 46 H 2.745163 4.782411 4.140501 8.473153 5.014427 47 H 2.699093 4.526502 4.395807 9.382226 5.560875 48 H 3.427876 5.713616 5.374984 10.150575 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999616 7.885097 6.674493 27 C 8.706685 9.619029 9.369456 8.139125 7.046834 28 C 10.083672 11.000514 10.733006 9.484333 8.412927 29 C 10.820415 11.834010 11.694287 10.505171 9.356470 30 C 10.279628 11.387080 11.407702 10.316557 9.085718 31 C 8.923638 10.050476 10.126515 9.085009 7.826028 32 H 8.965843 9.529521 9.243817 8.345756 7.704942 33 H 8.978217 10.028552 10.214740 9.380391 8.252637 34 H 5.149303 6.027675 5.844189 4.703428 3.517939 35 H 6.802466 8.064201 8.377844 7.511499 6.139668 36 H 2.909844 4.235142 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705451 7.418702 6.423835 42 H 11.894976 12.899911 12.734423 11.525899 10.396912 43 H 10.990493 12.148156 12.253546 11.212362 9.951689 44 H 6.707960 7.877699 8.206650 7.445522 6.197691 45 H 5.310470 6.355988 6.568126 5.796677 4.630905 46 H 6.362759 7.338491 7.212657 6.061751 4.842043 47 H 6.749227 7.894679 8.044742 7.085134 5.784556 48 H 7.780714 8.868346 8.852772 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138735 5.137748 5.713022 6.259797 6.255361 33 H 3.393790 4.307337 4.736968 4.448353 3.557891 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234997 8.256614 9.528872 9.938511 9.113510 37 H 8.326248 9.154270 10.513625 11.135754 10.472769 38 H 10.034516 10.646481 12.028874 12.830309 12.335239 39 H 8.101101 8.172871 9.469766 10.584742 10.536172 40 H 5.845682 6.097739 7.445945 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360042 3.611742 4.716634 5.485261 5.324349 47 H 3.995959 4.611083 5.522630 5.913003 5.448146 48 H 2.664148 3.038893 3.795305 4.214921 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717735 0.000000 33 H 2.931955 4.152748 0.000000 34 H 4.416208 5.388160 5.246168 0.000000 35 H 2.804243 7.004618 4.399271 3.488798 0.000000 36 H 7.763651 9.348728 8.016764 5.250621 5.199769 37 H 9.098693 9.414670 9.050790 5.696856 6.828817 38 H 10.984089 10.350845 10.832936 7.057684 8.936625 39 H 9.377380 8.350020 9.752866 4.963953 8.038071 40 H 7.067293 7.169679 7.724694 2.691070 5.585016 41 H 3.358320 5.064682 5.006611 3.154341 4.414027 42 H 3.376735 6.943391 5.222120 6.904327 5.947150 43 H 2.129379 6.934090 3.785001 6.532446 4.530451 44 H 2.971939 5.153367 2.541334 3.533706 2.451202 45 H 4.131001 4.682237 3.705229 2.395408 3.255556 46 H 4.353275 7.438484 6.391909 2.552966 3.054030 47 H 4.500953 8.579707 6.691635 3.837357 2.508587 48 H 3.199573 7.595325 5.774879 3.652647 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844833 10.138306 7.348475 5.422742 42 H 10.993715 12.213758 13.900983 11.566758 9.466289 43 H 9.610307 11.099069 13.062636 11.485731 9.182444 44 H 5.522580 6.719445 8.685133 7.983123 5.777190 45 H 4.826469 5.503102 7.206575 6.318478 4.272231 46 H 5.800029 6.802180 8.358552 6.287344 3.970848 47 H 5.429672 6.936639 8.818348 7.499756 5.133086 48 H 6.718203 8.072418 9.857037 7.990539 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246440 4.715540 0.000000 45 H 4.478311 7.181639 6.118506 1.767090 0.000000 46 H 3.371529 6.436929 6.187928 4.651628 4.331891 47 H 4.720236 6.816447 6.074746 4.766731 4.906392 48 H 3.315822 5.104016 4.705297 4.427655 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469470076 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070949836 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3442. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.20D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000129 0.000005749 0.000002264 2 9 0.000002885 0.000004298 0.000002023 3 9 -0.000002759 -0.000002420 -0.000001261 4 8 -0.000001049 -0.000001312 -0.000000664 5 7 0.000004762 -0.000001230 0.000000108 6 7 0.000004587 -0.000003684 -0.000000844 7 7 0.000007425 -0.000003079 -0.000000263 8 7 -0.000001451 0.000001250 0.000000219 9 7 -0.000003646 -0.000007439 -0.000003329 10 6 0.000006232 -0.000004745 -0.000001046 11 6 0.000006426 -0.000000985 0.000000370 12 6 0.000003176 0.000000609 0.000000604 13 6 0.000000172 0.000000772 0.000000322 14 6 -0.000001139 0.000003159 0.000001089 15 6 -0.000004001 0.000003450 0.000000847 16 6 -0.000000832 0.000003150 0.000001156 17 6 -0.000000390 0.000004014 0.000001499 18 6 -0.000001081 0.000001783 0.000000494 19 6 -0.000003287 -0.000005864 -0.000002731 20 6 -0.000001615 -0.000000280 -0.000000265 21 6 -0.000000878 0.000000010 -0.000000058 22 6 -0.000001327 -0.000001937 -0.000000918 23 6 -0.000002617 -0.000004012 -0.000001843 24 6 -0.000003438 -0.000004209 -0.000001955 25 6 -0.000002882 -0.000002428 -0.000001301 26 6 0.000000181 0.000000799 0.000000377 27 6 -0.000001244 -0.000000882 -0.000000505 28 6 -0.000001336 -0.000000755 -0.000000441 29 6 -0.000000061 0.000001026 0.000000379 30 6 0.000001352 0.000002765 0.000001203 31 6 0.000001391 0.000002676 0.000001185 32 1 0.000006598 -0.000006707 -0.000001796 33 1 0.000006836 0.000000906 0.000001174 34 1 -0.000001355 -0.000001209 -0.000000630 35 1 -0.000000145 0.000004718 0.000001799 36 1 0.000000120 0.000004830 0.000001886 37 1 0.000000159 0.000001569 0.000000620 38 1 -0.000000800 -0.000001707 -0.000000752 39 1 -0.000004449 -0.000005824 -0.000002795 40 1 -0.000003520 -0.000002500 -0.000001406 41 1 -0.000002309 -0.000002260 -0.000001157 42 1 -0.000000182 0.000001052 0.000000378 43 1 0.000002427 0.000004155 0.000001908 44 1 0.000004067 0.000002387 0.000001424 45 1 0.000003141 0.000000031 0.000000406 46 1 -0.000005042 0.000001753 0.000000076 47 1 -0.000005001 0.000005051 0.000001332 48 1 -0.000004229 0.000003503 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000122 RMS 0.000000026 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 45 DE= 2.55D-11 DEPred=-1.27D-11 R=-2.01D+00 Trust test=-2.01D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00183 0.00238 0.00310 0.00351 0.00686 Eigenvalues --- 0.00844 0.01133 0.01328 0.01683 0.01778 Eigenvalues --- 0.01831 0.01887 0.01938 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02242 Eigenvalues --- 0.02250 0.02257 0.02270 0.02274 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02322 0.02566 Eigenvalues --- 0.02586 0.02650 0.03579 0.03844 0.04699 Eigenvalues --- 0.04834 0.04967 0.05384 0.05446 0.05610 Eigenvalues --- 0.05697 0.05955 0.05970 0.06566 0.06899 Eigenvalues --- 0.07527 0.08324 0.08501 0.09615 0.12748 Eigenvalues --- 0.15445 0.15558 0.15749 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16042 0.16075 0.16148 0.16430 0.17046 Eigenvalues --- 0.19168 0.19432 0.20575 0.22057 0.22237 Eigenvalues --- 0.22812 0.22909 0.23092 0.23596 0.24009 Eigenvalues --- 0.24185 0.24604 0.24950 0.24998 0.25068 Eigenvalues --- 0.25163 0.25661 0.25820 0.26285 0.26386 Eigenvalues --- 0.29513 0.30044 0.30463 0.31330 0.32742 Eigenvalues --- 0.33733 0.34245 0.34791 0.34957 0.35009 Eigenvalues --- 0.35082 0.35186 0.35370 0.35845 0.35950 Eigenvalues --- 0.35979 0.35993 0.36030 0.36095 0.36189 Eigenvalues --- 0.36401 0.36485 0.36590 0.37103 0.38489 Eigenvalues --- 0.39130 0.40140 0.41378 0.42288 0.42920 Eigenvalues --- 0.43243 0.43908 0.46114 0.46348 0.46872 Eigenvalues --- 0.47240 0.47574 0.47663 0.47987 0.48399 Eigenvalues --- 0.48852 0.49411 0.50319 0.52384 0.52755 Eigenvalues --- 0.53484 0.53995 0.54535 0.55842 0.60168 Eigenvalues --- 0.63720 0.67336 1.28860 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-9.85221145D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82759252D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000819 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 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2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 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0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.605809D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103179 6.706958 2 9 0 -1.697965 11.030863 3.033324 3 9 0 2.321133 9.169675 -0.074246 4 8 0 1.177306 8.315298 4.492336 5 7 0 1.079655 11.286661 4.980768 6 7 0 2.365459 11.070306 5.325495 7 7 0 2.158592 13.025048 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577046 4.015029 12.028605 10 6 0 2.968318 12.140073 4.844103 11 6 0 0.977268 12.448356 4.315573 12 6 0 0.046922 10.313799 5.240856 13 6 0 0.063483 9.133607 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262512 7.089588 3.487092 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820727 4.525169 11.313081 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209378 6.270721 10.078591 22 6 0 0.686357 5.659820 10.934073 23 6 0 1.889805 5.153212 10.432564 24 6 0 2.181371 5.264864 9.070392 25 6 0 1.275709 5.875507 8.223222 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221328 9.171602 1.995007 28 6 0 1.317696 9.627939 0.693627 29 6 0 0.424059 10.533393 0.153382 30 6 0 -0.604301 11.000364 0.960186 31 6 0 -0.697942 10.542415 2.259045 32 1 0 4.029014 12.289420 4.960265 33 1 0 0.037502 12.824266 3.946813 34 1 0 0.991856 7.854062 5.328286 35 1 0 -2.085135 8.975086 4.125314 36 1 0 -2.727361 7.232219 8.982016 37 1 0 -1.127590 6.672492 10.482509 38 1 0 0.464475 5.577910 11.988010 39 1 0 3.110684 4.872344 8.683993 40 1 0 1.494911 5.956720 7.169183 41 1 0 1.937667 8.464714 2.381694 42 1 0 0.534548 10.864835 -0.868151 43 1 0 -1.328843 11.713586 0.596344 44 1 0 -0.907546 10.831520 5.209450 45 1 0 0.199149 9.921031 6.243299 46 1 0 -0.412091 6.452174 3.721658 47 1 0 -2.178042 6.518124 3.627609 48 1 0 -1.197681 7.387417 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382616 3.401933 5.619258 3.012822 0.000000 6 N 6.201985 4.665514 5.724646 3.113829 1.348680 7 N 7.487709 4.498754 5.767249 4.819059 2.185702 8 N 2.551101 5.225476 7.390730 2.793670 4.523553 9 N 9.328374 12.568323 13.214640 9.002579 10.430033 10 C 7.364394 5.126740 5.782064 4.237968 2.077026 11 C 6.297029 3.287905 5.641474 4.141670 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752967 3.991136 5.463735 2.909569 5.033113 16 C 1.731166 4.206408 7.104379 2.955946 4.301186 17 C 1.711870 6.243469 9.474306 4.990844 5.951761 18 C 2.538386 6.275024 8.760670 4.097475 5.467123 19 C 8.171589 11.458491 12.308219 7.974238 9.425884 20 C 3.975443 7.546958 9.488470 4.771024 6.242611 21 C 4.688197 8.631954 10.857602 6.108145 7.266984 22 C 6.059623 9.846569 11.669390 6.984882 8.201089 23 C 6.749036 10.107801 11.256602 6.767035 8.246067 24 C 6.283988 9.205552 9.944420 5.592128 7.362122 25 C 4.971897 7.896549 8.988461 4.458899 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602999 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368381 31 C 5.531209 1.355778 4.055056 3.669359 3.334895 32 H 8.283880 6.172144 6.164087 4.913740 3.115231 33 H 6.208962 2.657556 5.894058 4.682686 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442369 7.132762 10.547840 6.047869 6.851414 37 H 4.410473 8.649340 11.383088 6.625220 7.512100 38 H 6.753044 10.705010 12.721870 8.011651 9.059234 39 H 7.106786 9.642641 9.787604 5.758634 7.680001 40 H 4.915174 7.283317 7.966993 3.581797 5.776665 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970602 5.889391 43 H 7.269892 2.557584 4.499277 5.745250 5.020588 44 H 3.696833 2.323796 6.411204 3.345480 2.051442 45 H 3.624961 3.890335 6.706618 2.569250 2.057722 46 H 4.223791 4.805378 5.409641 2.567364 5.213724 47 H 3.538327 4.576948 6.401330 3.903325 5.931490 48 H 4.648428 3.724850 4.678738 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806965 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862963 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289157 9.910086 3.468032 13 C 3.198324 4.419679 2.953894 9.960676 4.224033 14 C 4.643580 5.818271 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133094 10.287453 6.726723 16 C 4.971775 6.463467 1.301534 8.865647 6.189101 17 C 6.463471 8.097457 2.300813 7.744383 7.715975 18 C 5.740837 7.617399 1.376349 6.843739 7.045110 19 C 8.882414 11.095652 6.465062 1.159412 9.992809 20 C 6.220464 8.289006 2.455743 5.377784 7.515795 21 C 7.228950 9.254544 3.729603 4.819513 8.482153 22 C 7.971755 10.079782 4.867798 3.501345 9.180891 23 C 7.830735 10.036684 5.070827 2.586423 9.011677 24 C 6.910955 9.155663 4.228669 3.501574 8.108594 25 C 6.047339 8.245382 2.849237 4.820629 7.316294 26 C 3.621369 4.165714 4.409969 11.310402 4.258619 27 C 4.000783 4.543349 5.167453 11.524441 4.470027 28 C 4.963108 4.962411 6.510140 12.848780 5.124629 29 C 5.550501 5.068364 7.178638 13.908678 5.572929 30 C 5.280179 4.722966 6.658393 13.740032 5.398829 31 C 4.366487 4.258732 5.336326 12.503063 4.761985 32 H 2.094528 2.144695 6.882987 10.891797 1.077439 33 H 3.224364 2.146997 6.088922 12.467814 3.140531 34 H 3.497287 5.417264 1.961385 8.143443 4.744547 35 H 5.063415 5.866763 3.314893 10.914416 6.005929 36 H 7.351046 8.954533 3.340553 7.705684 8.581965 37 H 7.624759 9.511825 4.075894 5.620153 8.857908 38 H 8.841338 10.899457 5.825720 3.483152 10.018314 39 H 7.088695 9.347348 4.861799 3.484095 8.221004 40 H 5.505070 7.690735 2.492030 5.632001 6.768366 41 H 3.954501 4.918843 4.919463 10.749426 4.542462 42 H 6.461866 5.754190 8.247112 14.916533 6.338716 43 H 6.035441 5.191744 7.413519 14.629837 6.057305 44 H 3.283754 3.899733 3.763637 10.633766 4.107080 45 H 2.618415 4.195357 2.695669 8.930891 3.814472 46 H 5.622652 7.074701 2.924642 9.531960 6.711128 47 H 6.651960 7.841417 3.442846 10.486337 7.718237 48 H 5.879924 6.795550 4.132817 11.228167 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644514 4.772240 3.903890 4.682939 18 C 6.703043 4.263521 4.238405 3.656516 4.326020 19 C 10.730347 8.835957 8.881193 8.881434 9.192127 20 C 7.544412 5.242684 5.249834 4.912718 5.438196 21 C 8.531335 6.309980 6.508879 6.131035 6.725140 22 C 9.485430 7.381132 7.567854 7.321312 7.829423 23 C 9.563965 7.548623 7.585051 7.508323 7.869323 24 C 8.698317 6.686775 6.541414 6.558245 6.809052 25 C 7.652525 5.486607 5.287222 5.200079 5.508856 26 C 3.289619 2.527682 1.516853 2.516190 3.004267 27 C 4.022650 3.635847 2.525830 3.555054 3.567991 28 C 4.603166 4.771013 3.793503 4.696192 4.572105 29 C 4.614862 5.106158 4.334260 5.072568 5.081135 30 C 3.982042 4.384017 3.832055 4.406792 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118994 6.635857 7.563646 33 H 1.077243 2.824374 3.702339 4.709076 5.898128 34 H 4.704608 2.636446 1.919520 2.479563 3.009417 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918842 5.584717 5.821985 4.936894 5.688614 37 H 8.707590 6.489493 6.815486 6.306815 7.009139 38 H 10.311754 8.253912 8.534818 8.253653 8.805297 39 H 9.001695 7.131006 6.870027 7.025360 7.144844 40 H 7.110019 4.979884 4.552429 4.566404 4.737569 41 H 4.531187 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258274 6.734840 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071582 8.466924 7.874920 11.877297 8.739324 29 C 6.522917 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782019 6.560216 11.426454 7.714713 32 H 7.059184 8.501295 7.732634 10.104545 8.038570 33 H 5.474154 7.182693 7.017653 11.440422 8.010793 34 H 2.470420 4.214248 3.203601 7.088305 3.802833 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268743 9.801504 6.920581 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474588 8.684631 8.601610 13.555100 9.809004 44 H 3.044627 4.662567 4.599612 9.535428 5.744030 45 H 2.631746 3.929836 3.455191 7.854342 4.314525 46 H 2.745161 4.782409 4.140496 8.473143 5.014420 47 H 2.699094 4.526503 4.395805 9.382219 5.560871 48 H 3.427876 5.713616 5.374981 10.150568 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053894 8.999618 7.885099 6.674495 27 C 8.706685 9.619029 9.369456 8.139125 7.046834 28 C 10.083672 11.000514 10.733005 9.484332 8.412926 29 C 10.820416 11.834011 11.694287 10.505171 9.356470 30 C 10.279631 11.387082 11.407704 10.316558 9.085720 31 C 8.923641 10.050479 10.126518 9.085011 7.826030 32 H 8.965822 9.529498 9.243795 8.345736 7.704924 33 H 8.978230 10.028564 10.214748 9.380394 8.252642 34 H 5.149304 6.027676 5.844191 4.703430 3.517941 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087156 8.705450 7.418701 6.423833 42 H 11.894977 12.899911 12.734423 11.525899 10.396912 43 H 10.990496 12.148159 12.253548 11.212364 9.951690 44 H 6.707970 7.877710 8.206661 7.445531 6.197701 45 H 5.310473 6.355993 6.568132 5.796684 4.630912 46 H 6.362752 7.338484 7.212648 6.061741 4.842034 47 H 6.749224 7.894675 8.044737 7.085128 5.784550 48 H 7.780711 8.868341 8.852766 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138750 5.137767 5.713049 6.259829 6.255390 33 H 3.393773 4.307314 4.736943 4.448331 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938511 9.113510 37 H 8.326250 9.154270 10.513625 11.135755 10.472772 38 H 10.034518 10.646481 12.028874 12.830310 12.335242 39 H 8.101102 8.172871 9.469765 10.584741 10.536173 40 H 5.845683 6.097738 7.445944 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664145 3.038887 3.795299 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416208 5.388151 5.246160 0.000000 35 H 2.804243 7.004625 4.399277 3.488798 0.000000 36 H 7.763651 9.348710 8.016779 5.250620 5.199770 37 H 9.098695 9.414649 9.050806 5.696856 6.828819 38 H 10.984092 10.350821 10.832951 7.057685 8.936627 39 H 9.377382 8.350000 9.752866 4.963954 8.038071 40 H 7.067294 7.169664 7.724694 2.691072 5.585015 41 H 3.358320 5.064695 5.006587 3.154340 4.414025 42 H 3.376735 6.943427 5.222098 6.904326 5.947148 43 H 2.129379 6.934121 3.784991 6.532446 4.530451 44 H 2.971936 5.153367 2.541339 3.533710 2.451207 45 H 4.131001 4.682233 3.705233 2.395411 3.255553 46 H 4.353276 7.438481 6.391900 2.552961 3.054030 47 H 4.500953 8.579707 6.691633 3.837354 2.508586 48 H 3.199573 7.595330 5.774869 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844832 10.138305 7.348474 5.422741 42 H 10.993714 12.213759 13.900984 11.566757 9.466289 43 H 9.610308 11.099072 13.062640 11.485733 9.182445 44 H 5.522586 6.719456 8.685144 7.983132 5.777198 45 H 4.826463 5.503103 7.206580 6.318486 4.272238 46 H 5.800027 6.802174 8.358545 6.287334 3.970838 47 H 5.429674 6.936637 8.818344 7.499749 5.133079 48 H 6.718204 8.072416 9.857033 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371525 6.436928 6.187930 4.651631 4.331888 47 H 4.720230 6.816443 6.074745 4.766736 4.906388 48 H 3.315815 5.104012 4.705298 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468113506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069593306 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000012 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1648. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2825 1454. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1648. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000120 0.000005677 0.000002208 2 9 0.000002935 0.000004287 0.000001990 3 9 -0.000002760 -0.000002408 -0.000001260 4 8 -0.000001079 -0.000001299 -0.000000615 5 7 0.000004963 -0.000001441 0.000000218 6 7 0.000004322 -0.000003665 -0.000001045 7 7 0.000007674 -0.000002941 -0.000000294 8 7 -0.000001507 0.000001357 0.000000229 9 7 -0.000003715 -0.000007416 -0.000003377 10 6 0.000006221 -0.000004724 -0.000001079 11 6 0.000006275 -0.000001092 0.000000568 12 6 0.000003205 0.000000692 0.000000574 13 6 0.000000234 0.000000817 0.000000331 14 6 -0.000001135 0.000003191 0.000001111 15 6 -0.000004029 0.000003366 0.000000830 16 6 -0.000000838 0.000003060 0.000001158 17 6 -0.000000345 0.000004071 0.000001569 18 6 -0.000001092 0.000001708 0.000000387 19 6 -0.000003074 -0.000005976 -0.000002556 20 6 -0.000001579 -0.000000267 -0.000000259 21 6 -0.000000913 -0.000000029 -0.000000060 22 6 -0.000001365 -0.000001873 -0.000000893 23 6 -0.000002711 -0.000003961 -0.000001918 24 6 -0.000003465 -0.000004223 -0.000002039 25 6 -0.000002869 -0.000002368 -0.000001299 26 6 0.000000171 0.000000846 0.000000341 27 6 -0.000001280 -0.000000840 -0.000000492 28 6 -0.000001327 -0.000000772 -0.000000444 29 6 -0.000000066 0.000001031 0.000000378 30 6 0.000001369 0.000002747 0.000001214 31 6 0.000001404 0.000002622 0.000001239 32 1 0.000006581 -0.000006686 -0.000001791 33 1 0.000006787 0.000000930 0.000001156 34 1 -0.000001305 -0.000001204 -0.000000611 35 1 -0.000000126 0.000004757 0.000001828 36 1 0.000000127 0.000004854 0.000001905 37 1 0.000000156 0.000001579 0.000000615 38 1 -0.000000791 -0.000001705 -0.000000742 39 1 -0.000004444 -0.000005849 -0.000002797 40 1 -0.000003537 -0.000002523 -0.000001401 41 1 -0.000002299 -0.000002264 -0.000001156 42 1 -0.000000184 0.000001061 0.000000381 43 1 0.000002421 0.000004168 0.000001899 44 1 0.000004090 0.000002312 0.000001404 45 1 0.000003126 0.000000080 0.000000376 46 1 -0.000005091 0.000001776 0.000000053 47 1 -0.000005012 0.000005033 0.000001329 48 1 -0.000004245 0.000003501 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007674 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000038 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 46 DE= 1.27D-11 DEPred=-2.61D-12 R=-4.89D+00 Trust test=-4.89D+00 RLast= 4.22D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00162 0.00239 0.00302 0.00353 0.00687 Eigenvalues --- 0.00846 0.01135 0.01329 0.01684 0.01779 Eigenvalues --- 0.01832 0.01892 0.01940 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02273 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02566 Eigenvalues --- 0.02583 0.02665 0.03579 0.03843 0.04699 Eigenvalues --- 0.04835 0.04978 0.05389 0.05449 0.05612 Eigenvalues --- 0.05697 0.05963 0.06012 0.06573 0.06959 Eigenvalues --- 0.07525 0.08304 0.08492 0.09624 0.12750 Eigenvalues --- 0.15442 0.15548 0.15719 0.15896 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16018 Eigenvalues --- 0.16042 0.16075 0.16149 0.16413 0.17039 Eigenvalues --- 0.19189 0.19426 0.20670 0.22059 0.22255 Eigenvalues --- 0.22793 0.22919 0.23099 0.23596 0.24017 Eigenvalues --- 0.24227 0.24612 0.24948 0.24997 0.25075 Eigenvalues --- 0.25167 0.25659 0.25811 0.26303 0.26382 Eigenvalues --- 0.29493 0.30043 0.30470 0.31344 0.32744 Eigenvalues --- 0.33725 0.34261 0.34793 0.34957 0.35009 Eigenvalues --- 0.35081 0.35176 0.35374 0.35844 0.35949 Eigenvalues --- 0.35980 0.35994 0.36031 0.36093 0.36190 Eigenvalues --- 0.36401 0.36487 0.36590 0.37102 0.38533 Eigenvalues --- 0.39144 0.40184 0.41395 0.42284 0.42920 Eigenvalues --- 0.43272 0.43919 0.46110 0.46352 0.46863 Eigenvalues --- 0.47232 0.47580 0.47646 0.47987 0.48403 Eigenvalues --- 0.48850 0.49396 0.50331 0.52385 0.52703 Eigenvalues --- 0.53487 0.53994 0.54559 0.55855 0.60175 Eigenvalues --- 0.63758 0.67431 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-1.90983651D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62174026D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 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0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 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D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000022 0.000004 NO Predicted change in Energy=-9.574101D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103165 6.706949 2 9 0 -1.697953 11.030867 3.033339 3 9 0 2.321134 9.169687 -0.074250 4 8 0 1.177307 8.315277 4.492326 5 7 0 1.079660 11.286650 4.980763 6 7 0 2.365475 11.070287 5.325440 7 7 0 2.158569 13.025060 4.211882 8 7 0 -0.480508 7.326295 6.511772 9 7 0 3.577044 4.015055 12.028624 10 6 0 2.968317 12.140067 4.844056 11 6 0 0.977248 12.448364 4.315605 12 6 0 0.046936 10.313781 5.240861 13 6 0 0.063488 9.133594 4.239502 14 6 0 -1.258131 8.319256 4.395878 15 6 0 -1.262518 7.089585 3.487083 16 6 0 -1.427900 7.895370 5.824319 17 6 0 -2.170535 7.374841 8.072283 18 6 0 -0.877209 7.027833 7.795472 19 6 0 2.820725 4.525188 11.313095 20 6 0 0.069095 6.385311 8.712490 21 6 0 -0.209382 6.270729 10.078592 22 6 0 0.686354 5.659835 10.934079 23 6 0 1.889803 5.153224 10.432573 24 6 0 2.181369 5.264867 9.070401 25 6 0 1.275707 5.875503 8.223226 26 6 0 0.192759 9.629651 2.811896 27 6 0 1.221330 9.171601 1.995004 28 6 0 1.317700 9.627949 0.693627 29 6 0 0.424067 10.533412 0.153391 30 6 0 -0.604291 11.000381 0.960200 31 6 0 -0.697933 10.542421 2.259056 32 1 0 4.029017 12.289412 4.960186 33 1 0 0.037470 12.824284 3.946887 34 1 0 0.991858 7.854042 5.328277 35 1 0 -2.085131 8.975085 4.125312 36 1 0 -2.727368 7.232207 8.982009 37 1 0 -1.127593 6.672502 10.482507 38 1 0 0.464472 5.577932 11.988016 39 1 0 3.110682 4.872344 8.684004 40 1 0 1.494908 5.956709 7.169186 41 1 0 1.937666 8.464707 2.381684 42 1 0 0.534556 10.864862 -0.868139 43 1 0 -1.328829 11.713610 0.596365 44 1 0 -0.907535 10.831498 5.209470 45 1 0 0.199177 9.921008 6.243300 46 1 0 -0.412103 6.452164 3.721649 47 1 0 -2.178053 6.518127 3.627596 48 1 0 -1.197683 7.387417 2.442112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647056 4.215470 4.784556 0.000000 5 N 5.382623 3.401914 5.619248 3.012833 0.000000 6 N 6.202010 4.665482 5.724587 3.113824 1.348679 7 N 7.487708 4.498725 5.767257 4.819085 2.185702 8 N 2.551101 5.225468 7.390736 2.793671 4.523552 9 N 9.328374 12.568307 13.214654 9.002579 10.430022 10 C 7.364410 5.126704 5.782019 4.237978 2.077026 11 C 6.297019 3.287887 5.641505 4.141698 1.342573 12 C 3.966857 2.903791 5.893330 2.414966 1.442444 13 C 3.993459 2.856071 4.868955 1.405047 2.493536 14 C 2.844644 3.066397 5.789336 2.437350 3.822667 15 C 3.752963 3.991139 5.463742 2.909567 5.033113 16 C 1.731166 4.206404 7.104382 2.955948 4.301188 17 C 1.711870 6.243461 9.474310 4.990847 5.951765 18 C 2.538386 6.275015 8.760676 4.097477 5.467124 19 C 8.171589 11.458475 12.308232 7.974239 9.425874 20 C 3.975442 7.546946 9.488478 4.771025 6.242608 21 C 4.688196 8.631938 10.857609 6.108146 7.266977 22 C 6.059622 9.846552 11.669398 6.984882 8.201079 23 C 6.749036 10.107786 11.256614 6.767035 8.246058 24 C 6.283988 9.205542 9.944435 5.592129 7.362117 25 C 4.971897 7.896541 8.988474 4.458901 6.311300 26 C 5.204114 2.363733 3.615437 2.349629 2.869882 27 C 6.352223 3.613478 2.343370 2.640426 3.661730 28 C 7.503058 4.066521 1.344068 4.021558 4.602987 29 C 7.740923 3.611721 2.347430 4.930908 4.929573 30 C 6.833826 2.344127 3.602726 4.781191 4.368360 31 C 5.531208 1.355778 4.055056 3.669359 3.334877 32 H 8.283904 6.172103 6.164016 4.913745 3.115231 33 H 6.208935 2.657556 5.894128 4.682721 2.125883 34 H 4.138785 4.753318 5.717097 0.972596 3.451271 35 H 2.844879 2.359778 6.090104 3.348663 4.011363 36 H 2.442369 7.132754 10.547844 6.047873 6.851418 37 H 4.410471 8.649320 11.383091 6.625220 7.512090 38 H 6.753043 10.704990 12.721877 8.011651 9.059222 39 H 7.106787 9.642633 9.787622 5.758636 7.679997 40 H 4.915175 7.283314 7.967009 3.581800 5.776668 41 H 6.501287 4.497505 2.583729 2.248396 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889372 43 H 7.269889 2.557584 4.499278 5.745250 5.020564 44 H 3.696824 2.323801 6.411210 3.345479 2.051441 45 H 3.624983 3.890338 6.706610 2.569245 2.057724 46 H 4.223786 4.805382 5.409654 2.567363 5.213729 47 H 3.538322 4.576949 6.401337 3.903324 5.931489 48 H 4.648424 3.724855 4.678743 3.271831 5.180257 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850204 6.688060 0.000000 9 N 9.806980 12.012232 7.606819 0.000000 10 C 1.318931 1.355931 6.152079 10.862982 0.000000 11 C 2.201372 1.318657 5.760537 11.720507 2.082946 12 C 2.440303 3.587315 3.289146 9.910062 3.468032 13 C 3.198310 4.419687 2.953891 9.960670 4.224027 14 C 4.643574 5.818272 2.463265 10.008190 5.715097 15 C 5.691035 6.889051 3.133100 10.287469 6.726716 16 C 4.971787 6.463469 1.301534 8.865648 6.189111 17 C 6.463502 8.097457 2.300813 7.744383 7.715998 18 C 5.740861 7.617401 1.376349 6.843740 7.045131 19 C 8.882431 11.095652 6.465063 1.159412 9.992829 20 C 6.220488 8.289008 2.455743 5.377784 7.515816 21 C 7.228976 9.254538 3.729603 4.819513 8.482174 22 C 7.971779 10.079776 4.867798 3.501345 9.180912 23 C 7.830754 10.036685 5.070828 2.586424 9.011698 24 C 6.910971 9.155672 4.228671 3.501574 8.108616 25 C 6.047358 8.245393 2.849239 4.820630 7.316317 26 C 3.621330 4.165714 4.409968 11.310400 4.258590 27 C 4.000736 4.543359 5.167456 11.524447 4.469996 28 C 4.963050 4.962412 6.510144 12.848788 5.124582 29 C 5.550441 5.068348 7.178639 13.908680 5.572871 30 C 5.280125 4.722938 6.658392 13.740027 5.398773 31 C 4.366443 4.258711 5.336322 12.503055 4.761942 32 H 2.094528 2.144695 6.883006 10.891835 1.077439 33 H 3.224364 2.146997 6.088909 12.467781 3.140531 34 H 3.497294 5.417285 1.961387 8.143442 4.744563 35 H 5.063405 5.866752 3.314892 10.914415 6.005918 36 H 7.351082 8.954532 3.340554 7.705682 8.581991 37 H 7.624787 9.511813 4.075892 5.620153 8.857927 38 H 8.841362 10.899447 5.825719 3.483151 10.018334 39 H 7.088708 9.347362 4.861802 3.484095 8.221026 40 H 5.505085 7.690753 2.492033 5.632002 6.768388 41 H 3.954462 4.918866 4.919469 10.749437 4.542444 42 H 6.461802 5.754171 8.247114 14.916537 6.338653 43 H 6.035388 5.191706 7.413516 14.629829 6.057245 44 H 3.283757 3.899729 3.763614 10.633730 4.107080 45 H 2.618427 4.195356 2.695660 8.930859 3.814479 46 H 5.622645 7.074718 2.924649 9.531979 6.711131 47 H 6.651953 7.841419 3.442857 10.486361 7.718232 48 H 5.879899 6.795552 4.132821 11.228181 6.761108 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439251 1.547848 0.000000 14 C 4.696051 2.528898 1.560217 0.000000 15 C 5.866814 3.896902 2.549980 1.529058 0.000000 16 C 5.365697 2.892105 2.503813 1.499648 2.477763 17 C 7.054204 4.644512 4.772240 3.903889 4.682939 18 C 6.703032 4.263512 4.238403 3.656516 4.326024 19 C 10.730330 8.835934 8.881187 8.881436 9.192141 20 C 7.544399 5.242668 5.249830 4.912719 5.438204 21 C 8.531312 6.309961 6.508873 6.131034 6.725148 22 C 9.485407 7.381110 7.567848 7.321312 7.829433 23 C 9.563949 7.548601 7.585045 7.508325 7.869336 24 C 8.698311 6.686756 6.541411 6.558248 6.809066 25 C 7.652521 5.486592 5.287220 5.200082 5.508868 26 C 3.289636 2.527681 1.516853 2.516190 3.004270 27 C 4.022678 3.635845 2.525830 3.555055 3.567996 28 C 4.603191 4.771011 3.793503 4.696194 4.572112 29 C 4.614875 5.106155 4.334260 5.072571 5.081143 30 C 3.982042 4.384014 3.832055 4.406793 4.702417 31 C 3.266227 3.081926 2.546905 3.134054 3.707949 32 H 3.123147 4.454084 5.118984 6.635851 7.563635 33 H 1.077243 2.824373 3.702363 4.709082 5.898148 34 H 4.704626 2.636443 1.919520 2.479565 3.009418 35 H 4.634441 2.753592 2.157482 1.089609 2.153866 36 H 7.918826 5.584715 5.821986 4.936894 5.688614 37 H 8.707561 6.489474 6.815479 6.306813 7.009145 38 H 10.311724 8.253889 8.534810 8.253652 8.805308 39 H 9.001695 7.130989 6.870025 7.025365 7.144859 40 H 7.110026 4.979872 4.552429 4.566409 4.737582 41 H 4.531222 3.894718 2.722396 3.780377 3.654318 42 H 5.438258 6.153158 5.413612 6.115857 6.037396 43 H 4.437410 5.042182 4.676268 5.095384 5.453646 44 H 2.639253 1.086292 2.183255 2.663872 4.134555 45 H 3.272450 1.087350 2.157229 2.846458 4.213103 46 H 6.183647 4.175021 2.772079 2.157865 1.088362 47 H 6.752554 4.686170 3.498514 2.163464 1.088353 48 H 5.818375 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715932 6.598186 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195469 4.257325 1.427012 2.791363 24 C 5.521179 4.938350 3.753450 2.446544 2.417684 25 C 4.140545 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722789 10.258271 6.734838 27 C 4.828130 7.187936 6.530317 10.534421 7.363130 28 C 6.071585 8.466926 7.874923 11.877304 8.739329 29 C 6.522918 8.911643 8.507867 12.898903 9.517926 30 C 5.829157 8.135071 7.910535 12.682322 9.047117 31 C 4.500092 6.782015 6.560211 11.426446 7.714707 32 H 7.059198 8.501329 7.732665 10.104583 8.038606 33 H 5.474143 7.182660 7.017627 11.440390 8.010764 34 H 2.470424 4.214253 3.203604 7.088305 3.802835 35 H 2.117631 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598730 2.934293 37 H 4.825381 2.718490 2.721968 4.570564 2.155806 38 H 6.851478 5.050258 4.634624 2.667530 3.396653 39 H 6.157533 5.876049 4.619404 2.667717 3.397224 40 H 3.756312 4.032636 2.677027 4.580286 2.144395 41 H 4.847980 7.102678 6.268749 9.801515 6.920589 42 H 7.580112 9.971404 9.579876 13.921224 10.586382 43 H 6.474587 8.684626 8.601605 13.555092 9.808998 44 H 3.044613 4.662547 4.599587 9.535392 5.744000 45 H 2.631754 3.929845 3.455185 7.854311 4.314508 46 H 2.745161 4.782409 4.140501 8.473161 5.014430 47 H 2.699096 4.526506 4.395814 9.382242 5.560886 48 H 3.427877 5.713617 5.374985 10.150581 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015544 9.053890 8.999615 7.885099 6.674496 27 C 8.706687 9.619031 9.369461 8.139133 7.046841 28 C 10.083673 11.000517 10.733012 9.484342 8.412935 29 C 10.820413 11.834009 11.694289 10.505177 9.356476 30 C 10.279623 11.387074 11.407700 10.316558 9.085720 31 C 8.923631 10.050469 10.126511 9.085008 7.826028 32 H 8.965861 9.529537 9.243833 8.345772 7.704958 33 H 8.978186 10.028521 10.214716 9.380377 8.252628 34 H 5.149305 6.027676 5.844190 4.703430 3.517942 35 H 6.802464 8.064199 8.377844 7.511500 6.139669 36 H 2.909844 4.235142 5.267312 5.289039 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286480 9.087163 8.705460 7.418712 6.423845 42 H 11.894975 12.899910 12.734426 11.525906 10.396919 43 H 10.990485 12.148147 12.253541 11.212362 9.951689 44 H 6.707935 7.877673 8.206626 7.445502 6.197674 45 H 5.310454 6.355969 6.568105 5.796657 4.630889 46 H 6.362762 7.338497 7.212664 6.061758 4.842049 47 H 6.749238 7.894693 8.044757 7.085149 5.784568 48 H 7.780717 8.868350 8.852777 7.736758 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138712 5.137719 5.712981 6.259751 6.255320 33 H 3.393818 4.307374 4.737008 4.448388 3.557917 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234996 8.256616 9.528873 9.938510 9.113507 37 H 8.326243 9.154269 10.513624 11.135749 10.472760 38 H 10.034511 10.646482 12.028875 12.830306 12.335231 39 H 8.101104 8.172881 9.469777 10.584750 10.536176 40 H 5.845688 6.097748 7.445956 8.444779 8.270234 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898869 4.197633 5.176199 5.236979 4.263423 45 H 3.443757 4.433332 5.668848 6.124753 5.451766 46 H 3.360049 3.611750 4.716645 5.485274 5.324360 47 H 3.995959 4.611083 5.522631 5.913006 5.448150 48 H 2.664147 3.038889 3.795304 4.214926 3.949897 31 32 33 34 35 31 C 0.000000 32 H 5.717704 0.000000 33 H 2.931976 4.152748 0.000000 34 H 4.416208 5.388166 5.246179 0.000000 35 H 2.804243 7.004612 4.399273 3.488800 0.000000 36 H 7.763647 9.348750 8.016739 5.250625 5.199768 37 H 9.098683 9.414687 9.050752 5.696858 6.828813 38 H 10.984079 10.350862 10.832899 7.057686 8.936623 39 H 9.377381 8.350033 9.752859 4.963954 8.038073 40 H 7.067297 7.169694 7.724695 2.691073 5.585019 41 H 3.358320 5.064661 5.006647 3.154342 4.414025 42 H 3.376735 6.943340 5.222155 6.904327 5.947148 43 H 2.129379 6.934047 3.785019 6.532446 4.530451 44 H 2.971943 5.153368 2.541327 3.533702 2.451204 45 H 4.131000 4.682243 3.705222 2.395403 3.255565 46 H 4.353284 7.438479 6.391929 2.552963 3.054030 47 H 4.500956 8.579699 6.691644 3.837358 2.508585 48 H 3.199580 7.595304 5.774900 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175933 8.844837 10.138312 7.348488 5.422754 42 H 10.993713 12.213753 13.900980 11.566768 9.466300 43 H 9.610302 11.099057 13.062625 11.485734 9.182449 44 H 5.522567 6.719419 8.685104 7.983105 5.777178 45 H 4.826473 5.503088 7.206556 6.318458 4.272218 46 H 5.800026 6.802181 8.358557 6.287353 3.970853 47 H 5.429676 6.936648 8.818362 7.499771 5.133097 48 H 6.718204 8.072420 9.857042 7.990545 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657600 6.246445 4.715544 0.000000 45 H 4.478307 7.181636 6.118505 1.767090 0.000000 46 H 3.371534 6.436942 6.187940 4.651627 4.331889 47 H 4.720234 6.816450 6.074750 4.766730 4.906396 48 H 3.315814 5.104022 4.705308 4.427658 4.776958 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389102 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6474084450 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6075564128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000028 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000106 0.000005699 0.000002193 2 9 0.000002882 0.000004270 0.000002026 3 9 -0.000002731 -0.000002439 -0.000001276 4 8 -0.000000967 -0.000001427 -0.000000662 5 7 0.000004478 -0.000001003 -0.000000007 6 7 0.000004929 -0.000003826 -0.000000629 7 7 0.000007076 -0.000003326 -0.000000289 8 7 -0.000001369 0.000001100 0.000000482 9 7 -0.000003489 -0.000007566 -0.000003199 10 6 0.000006269 -0.000004594 -0.000001055 11 6 0.000006532 -0.000000779 0.000000149 12 6 0.000003079 0.000000528 0.000000654 13 6 0.000000151 0.000000777 0.000000311 14 6 -0.000001071 0.000003221 0.000001030 15 6 -0.000004091 0.000003359 0.000000749 16 6 -0.000001075 0.000003390 0.000000999 17 6 -0.000000024 0.000004003 0.000001483 18 6 -0.000001112 0.000001656 0.000000819 19 6 -0.000003397 -0.000005772 -0.000002827 20 6 -0.000001728 -0.000000189 -0.000000373 21 6 -0.000000795 -0.000000026 -0.000000240 22 6 -0.000001505 -0.000001842 -0.000000854 23 6 -0.000002633 -0.000004029 -0.000001784 24 6 -0.000003397 -0.000004205 -0.000002146 25 6 -0.000003061 -0.000002310 -0.000001211 26 6 0.000000125 0.000000868 0.000000308 27 6 -0.000001330 -0.000000852 -0.000000402 28 6 -0.000001380 -0.000000674 -0.000000550 29 6 -0.000000098 0.000001012 0.000000443 30 6 0.000001329 0.000002727 0.000001322 31 6 0.000001554 0.000002593 0.000001080 32 1 0.000006599 -0.000006737 -0.000001745 33 1 0.000007005 0.000000858 0.000001231 34 1 -0.000001369 -0.000001148 -0.000000657 35 1 -0.000000097 0.000004735 0.000001834 36 1 0.000000129 0.000004839 0.000001854 37 1 0.000000181 0.000001544 0.000000629 38 1 -0.000000777 -0.000001712 -0.000000780 39 1 -0.000004418 -0.000005859 -0.000002800 40 1 -0.000003491 -0.000002540 -0.000001410 41 1 -0.000002281 -0.000002280 -0.000001130 42 1 -0.000000181 0.000001045 0.000000385 43 1 0.000002428 0.000004156 0.000001890 44 1 0.000004115 0.000002388 0.000001435 45 1 0.000003135 0.000000035 0.000000447 46 1 -0.000005018 0.000001758 0.000000078 47 1 -0.000004988 0.000005077 0.000001353 48 1 -0.000004234 0.000003498 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007566 RMS 0.000002798 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 0.000000065 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 47 DE= -2.32D-11 DEPred=-9.57D-12 R= 2.42D+00 Trust test= 2.42D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00201 0.00235 0.00301 0.00349 0.00687 Eigenvalues --- 0.00846 0.01131 0.01328 0.01683 0.01773 Eigenvalues --- 0.01828 0.01883 0.01940 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02237 0.02242 Eigenvalues --- 0.02250 0.02257 0.02269 0.02274 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02564 Eigenvalues --- 0.02584 0.02647 0.03581 0.03825 0.04699 Eigenvalues --- 0.04833 0.04967 0.05380 0.05442 0.05610 Eigenvalues --- 0.05697 0.05948 0.05976 0.06562 0.06855 Eigenvalues --- 0.07510 0.08302 0.08483 0.09620 0.12741 Eigenvalues --- 0.15404 0.15512 0.15739 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16018 Eigenvalues --- 0.16039 0.16075 0.16149 0.16422 0.17048 Eigenvalues --- 0.19162 0.19439 0.20629 0.22058 0.22234 Eigenvalues --- 0.22793 0.22890 0.23099 0.23603 0.24010 Eigenvalues --- 0.24205 0.24606 0.24951 0.24996 0.25058 Eigenvalues --- 0.25171 0.25670 0.25816 0.26240 0.26379 Eigenvalues --- 0.29470 0.30047 0.30453 0.31323 0.32735 Eigenvalues --- 0.33737 0.34267 0.34796 0.34955 0.35007 Eigenvalues --- 0.35078 0.35179 0.35371 0.35844 0.35949 Eigenvalues --- 0.35981 0.35994 0.36031 0.36093 0.36183 Eigenvalues --- 0.36403 0.36488 0.36610 0.37115 0.38489 Eigenvalues --- 0.39148 0.40211 0.41370 0.42291 0.42918 Eigenvalues --- 0.43218 0.43895 0.46113 0.46352 0.46868 Eigenvalues --- 0.47231 0.47553 0.47643 0.47988 0.48383 Eigenvalues --- 0.48852 0.49395 0.50331 0.52367 0.52738 Eigenvalues --- 0.53463 0.53979 0.54523 0.55848 0.60168 Eigenvalues --- 0.63676 0.67354 1.28854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-6.20610054D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.01235346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003935 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000248 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.009190D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103200 6.706967 2 9 0 -1.697976 11.030852 3.033310 3 9 0 2.321144 9.169676 -0.074237 4 8 0 1.177309 8.315315 4.492345 5 7 0 1.079643 11.286672 4.980771 6 7 0 2.365440 11.070328 5.325530 7 7 0 2.158590 13.025051 4.211873 8 7 0 -0.480506 7.326301 6.511775 9 7 0 3.577041 4.014996 12.028588 10 6 0 2.968306 12.140090 4.844134 11 6 0 0.977266 12.448356 4.315555 12 6 0 0.046909 10.313810 5.240853 13 6 0 0.063480 9.133614 4.239506 14 6 0 -1.258129 8.319262 4.395883 15 6 0 -1.262499 7.089584 3.487097 16 6 0 -1.427896 7.895384 5.824326 17 6 0 -2.170521 7.374873 8.072298 18 6 0 -0.877200 7.027848 7.795478 19 6 0 2.820724 4.525144 11.313068 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209362 6.270741 10.078595 22 6 0 0.686371 5.659832 10.934073 23 6 0 1.889805 5.153196 10.432556 24 6 0 2.181358 5.264830 9.070379 25 6 0 1.275698 5.875481 8.223213 26 6 0 0.192753 9.629656 2.811894 27 6 0 1.221333 9.171607 1.995012 28 6 0 1.317702 9.627938 0.693630 29 6 0 0.424060 10.533382 0.153377 30 6 0 -0.604306 11.000350 0.960176 31 6 0 -0.697948 10.542407 2.259037 32 1 0 4.028999 12.289443 4.960317 33 1 0 0.037506 12.824257 3.946769 34 1 0 0.991857 7.854076 5.328293 35 1 0 -2.085136 8.975080 4.125310 36 1 0 -2.727349 7.232245 8.982027 37 1 0 -1.127562 6.672534 10.482518 38 1 0 0.464499 5.577937 11.988013 39 1 0 3.110659 4.872287 8.683973 40 1 0 1.494888 5.956680 7.169170 41 1 0 1.937675 8.464726 2.381705 42 1 0 0.534549 10.864819 -0.868157 43 1 0 -1.328852 11.713564 0.596327 44 1 0 -0.907560 10.831530 5.209437 45 1 0 0.199127 9.921046 6.243298 46 1 0 -0.412075 6.452176 3.721669 47 1 0 -2.178026 6.518115 3.627614 48 1 0 -1.197666 7.387409 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382597 3.401943 5.619262 3.012816 0.000000 6 N 6.201956 4.665532 5.724678 3.113832 1.348680 7 N 7.487694 4.498771 5.767242 4.819045 2.185702 8 N 2.551101 5.225481 7.390726 2.793671 4.523558 9 N 9.328374 12.568337 13.214628 9.002579 10.430053 10 C 7.364369 5.126761 5.782088 4.237963 2.077026 11 C 6.297018 3.287915 5.641456 4.141654 1.342573 12 C 3.966834 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856072 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822669 15 C 3.752978 3.991135 5.463733 2.909571 5.033114 16 C 1.731166 4.206409 7.104377 2.955945 4.301182 17 C 1.711870 6.243467 9.474302 4.990838 5.951745 18 C 2.538386 6.275027 8.760666 4.097472 5.467120 19 C 8.171588 11.458503 12.308208 7.974238 9.425901 20 C 3.975442 7.546964 9.488463 4.771022 6.242614 21 C 4.688198 8.631956 10.857591 6.108136 7.266973 22 C 6.059624 9.846574 11.669378 6.984874 8.201085 23 C 6.749036 10.107812 11.256592 6.767034 8.246081 24 C 6.283986 9.205566 9.944414 5.592135 7.362150 25 C 4.971895 7.896562 8.988457 4.458907 6.311328 26 C 5.204108 2.363733 3.615437 2.349629 2.869896 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021557 4.603005 29 C 7.740921 3.611721 2.347430 4.930907 4.929601 30 C 6.833824 2.344127 3.602726 4.781191 4.368392 31 C 5.531204 1.355778 4.055055 3.669359 3.334905 32 H 8.283852 6.172167 6.164126 4.913738 3.115231 33 H 6.208959 2.657556 5.894018 4.682666 2.125883 34 H 4.138774 4.753321 5.717092 0.972596 3.451259 35 H 2.844880 2.359779 6.090104 3.348664 4.011371 36 H 2.442369 7.132760 10.547836 6.047863 6.851395 37 H 4.410474 8.649336 11.383074 6.625205 7.512073 38 H 6.753045 10.705012 12.721855 8.011640 9.059222 39 H 7.106785 9.642660 9.787601 5.758648 7.680043 40 H 4.915171 7.283334 7.966994 3.581817 5.776706 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764867 4.498131 2.587612 5.970602 5.889401 43 H 7.269888 2.557583 4.499277 5.745250 5.020601 44 H 3.696821 2.323793 6.411201 3.345480 2.051443 45 H 3.624934 3.890334 6.706621 2.569251 2.057721 46 H 4.223801 4.805378 5.409640 2.567366 5.213723 47 H 3.538345 4.576946 6.401329 3.903327 5.931490 48 H 4.648438 3.724848 4.678737 3.271838 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688058 0.000000 9 N 9.806971 12.012249 7.606817 0.000000 10 C 1.318931 1.355931 6.152064 10.862969 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587314 3.289167 9.910108 3.468032 13 C 3.198332 4.419675 2.953897 9.960681 4.224036 14 C 4.643583 5.818271 2.463264 10.008185 5.715103 15 C 5.691054 6.889043 3.133085 10.287435 6.726727 16 C 4.971767 6.463464 1.301534 8.865646 6.189095 17 C 6.463440 8.097443 2.300813 7.744383 7.715949 18 C 5.740819 7.617394 1.376349 6.843739 7.045095 19 C 8.882417 11.095666 6.465061 1.159412 9.992812 20 C 6.220452 8.289006 2.455742 5.377784 7.515784 21 C 7.228918 9.254530 3.729602 4.819513 8.482123 22 C 7.971730 10.079774 4.867796 3.501346 9.180867 23 C 7.830734 10.036695 5.070826 2.586424 9.011676 24 C 6.910976 9.155689 4.228668 3.501574 8.108615 25 C 6.047358 8.245405 2.849237 4.820629 7.316312 26 C 3.621391 4.165713 4.409970 11.310405 4.258635 27 C 4.000810 4.543342 5.167451 11.524437 4.470045 28 C 4.963139 4.962410 6.510138 12.848775 5.124655 29 C 5.550535 5.068372 7.178637 13.908677 5.572961 30 C 5.280210 4.722981 6.658394 13.740036 5.398860 31 C 4.366512 4.258743 5.336328 12.503070 4.762009 32 H 2.094528 2.144695 6.882981 10.891795 1.077439 33 H 3.224364 2.146997 6.088933 12.467846 3.140531 34 H 3.497286 5.417254 1.961384 8.143443 4.744541 35 H 5.063420 5.866768 3.314894 10.914416 6.005936 36 H 7.351010 8.954516 3.340553 7.705684 8.581933 37 H 7.624708 9.511796 4.075892 5.620154 8.857859 38 H 8.841301 10.899440 5.825718 3.483152 10.018279 39 H 7.088737 9.347388 4.861799 3.484094 8.221045 40 H 5.505113 7.690772 2.492030 5.632002 6.768405 41 H 3.954523 4.918829 4.919460 10.749417 4.542471 42 H 6.461901 5.754200 8.247111 14.916530 6.338750 43 H 6.035471 5.191765 7.413521 14.629844 6.057339 44 H 3.283753 3.899736 3.763653 10.633796 4.107080 45 H 2.618407 4.195358 2.695679 8.930919 3.814468 46 H 5.622659 7.074695 2.924631 9.531936 6.711130 47 H 6.651966 7.841416 3.442837 10.486314 7.718241 48 H 5.879937 6.795548 4.132809 11.228148 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439229 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866798 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892105 2.503812 1.499648 2.477763 17 C 7.054212 4.644504 4.772235 3.903890 4.682944 18 C 6.703045 4.263524 4.238405 3.656516 4.326016 19 C 10.730369 8.835977 8.881198 8.881431 9.192110 20 C 7.544420 5.242693 5.249835 4.912717 5.438187 21 C 8.531333 6.309978 6.508875 6.131033 6.725135 22 C 9.485434 7.381136 7.567852 7.321310 7.829415 23 C 9.563984 7.548641 7.585055 7.508321 7.869308 24 C 8.698347 6.686804 6.541425 6.558242 6.809032 25 C 7.652551 5.486635 5.287233 5.200077 5.508837 26 C 3.289609 2.527683 1.516853 2.516190 3.004267 27 C 4.022633 3.635847 2.525830 3.555054 3.567991 28 C 4.603151 4.771014 3.793503 4.696192 4.572104 29 C 4.614855 5.106160 4.334260 5.072568 5.081133 30 C 3.982042 4.384019 3.832055 4.406791 4.702408 31 C 3.266228 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.119000 6.635861 7.563653 33 H 1.077243 2.824373 3.702325 4.709071 5.898117 34 H 4.704599 2.636449 1.919521 2.479562 3.009414 35 H 4.634452 2.753589 2.157481 1.089609 2.153866 36 H 7.918835 5.584705 5.821979 4.936895 5.688620 37 H 8.707574 6.489478 6.815475 6.306813 7.009141 38 H 10.311750 8.253910 8.534812 8.253650 8.805292 39 H 9.001736 7.131045 6.870043 7.025358 7.144818 40 H 7.110057 4.979923 4.552447 4.566401 4.737543 41 H 4.531166 3.894719 2.722396 3.780375 3.654316 42 H 5.438240 6.153163 5.413612 6.115854 6.037385 43 H 4.437426 5.042187 4.676268 5.095382 5.453636 44 H 2.639265 1.086292 2.183255 2.663881 4.134561 45 H 3.272459 1.087350 2.157229 2.846446 4.213096 46 H 6.183619 4.175021 2.772078 2.157864 1.088362 47 H 6.752546 4.686168 3.498514 2.163464 1.088353 48 H 5.818355 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466030 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140542 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258276 6.734840 27 C 4.828126 7.187929 6.530310 10.534412 7.363122 28 C 6.071581 8.466920 7.874917 11.877291 8.739320 29 C 6.522916 8.911640 8.507864 12.898900 9.517923 30 C 5.829157 8.135072 7.910538 12.682330 9.047121 31 C 4.500093 6.782016 6.560217 11.426460 7.714715 32 H 7.059176 8.501262 7.732613 10.104539 8.038553 33 H 5.474158 7.182698 7.017664 11.440452 8.010810 34 H 2.470417 4.214241 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756308 4.032634 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268739 9.801496 6.920574 42 H 7.580110 9.971402 9.579873 13.921218 10.586378 43 H 6.474587 8.684629 8.601611 13.555106 9.809007 44 H 3.044633 4.662566 4.599623 9.535456 5.744048 45 H 2.631739 3.929818 3.455191 7.854368 4.314536 46 H 2.745161 4.782412 4.140490 8.473121 5.014407 47 H 2.699094 4.526512 4.395802 9.382198 5.560861 48 H 3.427876 5.713621 5.374978 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015543 9.053891 8.999620 7.885105 6.674501 27 C 8.706677 9.619020 9.369451 8.139126 7.046835 28 C 10.083663 11.000505 10.733000 9.484331 8.412926 29 C 10.820410 11.834006 11.694286 10.505173 9.356473 30 C 10.279628 11.387081 11.407707 10.316565 9.085726 31 C 8.923639 10.050479 10.126523 9.085021 7.826038 32 H 8.965781 9.529462 9.243785 8.345752 7.704938 33 H 8.978240 10.028580 10.214774 9.380427 8.252671 34 H 5.149295 6.027669 5.844190 4.703436 3.517949 35 H 6.802468 8.064203 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267313 5.289039 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286462 9.087144 8.705442 7.418698 6.423832 42 H 11.894971 12.899906 12.734420 11.525899 10.396913 43 H 10.990495 12.148160 12.253554 11.212373 9.951698 44 H 6.707978 7.877724 8.206686 7.445565 6.197732 45 H 5.310470 6.355999 6.568155 5.796721 4.630947 46 H 6.362744 7.338471 7.212627 6.061715 4.842009 47 H 6.749221 7.894667 8.044718 7.085100 5.784524 48 H 7.780706 8.868332 8.852750 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138771 5.137793 5.713087 6.259873 6.255430 33 H 3.393747 4.307279 4.736905 4.448298 3.557850 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256609 9.528867 9.938508 9.113508 37 H 8.326240 9.154258 10.513613 11.135746 10.472765 38 H 10.034511 10.646470 12.028863 12.830303 12.335238 39 H 8.101113 8.172875 9.469767 10.584747 10.536183 40 H 5.845696 6.097745 7.445949 8.444775 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263412 45 H 3.443760 4.433340 5.668857 6.124760 5.451769 46 H 3.360042 3.611741 4.716632 5.485259 5.324348 47 H 3.995957 4.611079 5.522624 5.912997 5.448142 48 H 2.664145 3.038886 3.795297 4.214914 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717785 0.000000 33 H 2.931922 4.152748 0.000000 34 H 4.416208 5.388145 5.246150 0.000000 35 H 2.804244 7.004633 4.399278 3.488797 0.000000 36 H 7.763648 9.348670 8.016785 5.250613 5.199770 37 H 9.098688 9.414589 9.050806 5.696842 6.828818 38 H 10.984089 10.350772 10.832962 7.057675 8.936628 39 H 9.377395 8.350039 9.752906 4.963967 8.038071 40 H 7.067307 7.169702 7.724729 2.691093 5.585015 41 H 3.358320 5.064714 5.006553 3.154338 4.414026 42 H 3.376735 6.943475 5.222065 6.904325 5.947149 43 H 2.129379 6.934163 3.784975 6.532446 4.530451 44 H 2.971933 5.153366 2.541346 3.533715 2.451209 45 H 4.131001 4.682228 3.705239 2.395416 3.255547 46 H 4.353275 7.438486 6.391886 2.552958 3.054030 47 H 4.500951 8.579713 6.691626 3.837351 2.508586 48 H 3.199571 7.595345 5.774853 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844818 10.138291 7.348475 5.422746 42 H 10.993712 12.213750 13.900976 11.566761 9.466293 43 H 9.610306 11.099067 13.062639 11.485745 9.182456 44 H 5.522583 6.719452 8.685153 7.983173 5.777238 45 H 4.826443 5.503083 7.206578 6.318534 4.272287 46 H 5.800031 6.802173 8.358535 6.287302 3.970805 47 H 5.429685 6.936645 8.818342 7.499714 5.133043 48 H 6.718210 8.072416 9.857027 7.990506 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246434 4.715533 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371527 6.436926 6.187928 4.651634 4.331887 47 H 4.720231 6.816439 6.074741 4.766738 4.906384 48 H 3.315815 5.104009 4.705295 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6466551541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068031371 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000037 0.000014 -0.000014 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2577 502. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000005665 0.000002197 2 9 0.000002883 0.000004334 0.000002004 3 9 -0.000002742 -0.000002412 -0.000001273 4 8 -0.000001103 -0.000001217 -0.000000660 5 7 0.000004964 -0.000001255 0.000000070 6 7 0.000004604 -0.000003769 -0.000000959 7 7 0.000007347 -0.000002963 -0.000000268 8 7 -0.000001467 0.000001333 0.000000273 9 7 -0.000003718 -0.000007394 -0.000003370 10 6 0.000006148 -0.000004845 -0.000001043 11 6 0.000006453 -0.000000891 0.000000535 12 6 0.000003141 0.000000505 0.000000602 13 6 0.000000332 0.000000661 0.000000294 14 6 -0.000001126 0.000003229 0.000001160 15 6 -0.000004051 0.000003393 0.000000832 16 6 -0.000000936 0.000003063 0.000001160 17 6 -0.000000362 0.000004014 0.000001512 18 6 -0.000001087 0.000001732 0.000000419 19 6 -0.000003087 -0.000005974 -0.000002584 20 6 -0.000001590 -0.000000264 -0.000000259 21 6 -0.000000895 -0.000000041 -0.000000091 22 6 -0.000001362 -0.000001890 -0.000000911 23 6 -0.000002710 -0.000003963 -0.000001919 24 6 -0.000003438 -0.000004229 -0.000002015 25 6 -0.000002867 -0.000002368 -0.000001278 26 6 0.000000200 0.000000866 0.000000372 27 6 -0.000001220 -0.000000871 -0.000000535 28 6 -0.000001354 -0.000000787 -0.000000357 29 6 -0.000000033 0.000001042 0.000000339 30 6 0.000001374 0.000002769 0.000001163 31 6 0.000001361 0.000002656 0.000001229 32 1 0.000006596 -0.000006684 -0.000001803 33 1 0.000006814 0.000000879 0.000001172 34 1 -0.000001330 -0.000001246 -0.000000554 35 1 -0.000000130 0.000004775 0.000001808 36 1 0.000000116 0.000004888 0.000001907 37 1 0.000000153 0.000001568 0.000000626 38 1 -0.000000790 -0.000001709 -0.000000733 39 1 -0.000004451 -0.000005829 -0.000002787 40 1 -0.000003517 -0.000002516 -0.000001397 41 1 -0.000002326 -0.000002245 -0.000001182 42 1 -0.000000192 0.000001063 0.000000380 43 1 0.000002427 0.000004160 0.000001906 44 1 0.000004004 0.000002335 0.000001367 45 1 0.000003137 0.000000115 0.000000417 46 1 -0.000005058 0.000001769 0.000000070 47 1 -0.000005003 0.000005031 0.000001331 48 1 -0.000004252 0.000003515 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007394 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000042 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 48 DE= 1.82D-12 DEPred=-3.01D-11 R=-6.04D-02 Trust test=-6.04D-02 RLast= 1.58D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00157 0.00240 0.00309 0.00352 0.00692 Eigenvalues --- 0.00847 0.01137 0.01333 0.01685 0.01779 Eigenvalues --- 0.01835 0.01897 0.01944 0.02112 0.02123 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02269 0.02274 0.02282 Eigenvalues --- 0.02297 0.02311 0.02315 0.02323 0.02566 Eigenvalues --- 0.02580 0.02669 0.03578 0.03851 0.04700 Eigenvalues --- 0.04835 0.04978 0.05390 0.05450 0.05610 Eigenvalues --- 0.05697 0.05965 0.06021 0.06565 0.06983 Eigenvalues --- 0.07520 0.08316 0.08497 0.09622 0.12749 Eigenvalues --- 0.15378 0.15578 0.15730 0.15896 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16040 0.16076 0.16150 0.16425 0.17043 Eigenvalues --- 0.19201 0.19439 0.20672 0.22059 0.22262 Eigenvalues --- 0.22807 0.22923 0.23106 0.23599 0.24019 Eigenvalues --- 0.24211 0.24617 0.24950 0.25000 0.25077 Eigenvalues --- 0.25172 0.25664 0.25817 0.26310 0.26399 Eigenvalues --- 0.29517 0.30043 0.30485 0.31393 0.32727 Eigenvalues --- 0.33742 0.34218 0.34811 0.34959 0.35007 Eigenvalues --- 0.35083 0.35184 0.35380 0.35846 0.35950 Eigenvalues --- 0.35981 0.35993 0.36032 0.36096 0.36190 Eigenvalues --- 0.36403 0.36487 0.36596 0.37125 0.38531 Eigenvalues --- 0.39150 0.40131 0.41402 0.42296 0.42921 Eigenvalues --- 0.43260 0.43909 0.46112 0.46356 0.46872 Eigenvalues --- 0.47234 0.47562 0.47648 0.47991 0.48388 Eigenvalues --- 0.48848 0.49406 0.50358 0.52369 0.52815 Eigenvalues --- 0.53535 0.53991 0.54533 0.55859 0.60183 Eigenvalues --- 0.63755 0.67375 1.28933 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-3.78761025D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.53296 0.46704 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85428 0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 -0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 -0.00000 -0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 -0.00000 0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 -0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 -0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 -0.00000 -0.00000 -0.00000 -3.12097 D5 1.24372 -0.00000 -0.00001 0.00000 -0.00001 1.24371 D6 -0.85110 0.00000 -0.00001 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-0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 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 0.000020 0.000004 NO Predicted change in Energy=-1.931653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103183 6.706959 2 9 0 -1.697964 11.030861 3.033324 3 9 0 2.321137 9.169678 -0.074244 4 8 0 1.177308 8.315297 4.492336 5 7 0 1.079653 11.286662 4.980767 6 7 0 2.365458 11.070309 5.325489 7 7 0 2.158582 13.025054 4.211876 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577043 4.015025 12.028605 10 6 0 2.968313 12.140079 4.844098 11 6 0 0.977260 12.448359 4.315577 12 6 0 0.046922 10.313797 5.240857 13 6 0 0.063484 9.133605 4.239504 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262509 7.089586 3.487091 16 6 0 -1.427898 7.895379 5.824323 17 6 0 -2.170528 7.374857 8.072291 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820725 4.525165 11.313081 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209374 6.270729 10.078593 22 6 0 0.686360 5.659828 10.934075 23 6 0 1.889804 5.153209 10.432564 24 6 0 2.181366 5.264853 9.070390 25 6 0 1.275705 5.875497 8.223220 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221331 9.171602 1.995008 28 6 0 1.317700 9.627941 0.693628 29 6 0 0.424062 10.533394 0.153383 30 6 0 -0.604299 11.000364 0.960187 31 6 0 -0.697940 10.542414 2.259046 32 1 0 4.029009 12.289428 4.960256 33 1 0 0.037492 12.824269 3.946822 34 1 0 0.991857 7.854060 5.328286 35 1 0 -2.085134 8.975084 4.125312 36 1 0 -2.727359 7.232225 8.982018 37 1 0 -1.127582 6.672508 10.482511 38 1 0 0.464481 5.577924 11.988012 39 1 0 3.110675 4.872325 8.683989 40 1 0 1.494902 5.956704 7.169180 41 1 0 1.937669 8.464715 2.381695 42 1 0 0.534551 10.864837 -0.868149 43 1 0 -1.328841 11.713586 0.596344 44 1 0 -0.907547 10.831516 5.209452 45 1 0 0.199151 9.921029 6.243299 46 1 0 -0.412089 6.452172 3.721660 47 1 0 -2.178040 6.518122 3.627607 48 1 0 -1.197677 7.387414 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382612 3.401929 5.619257 3.012824 0.000000 6 N 6.201983 4.665509 5.724638 3.113829 1.348680 7 N 7.487703 4.498749 5.767251 4.819063 2.185702 8 N 2.551101 5.225475 7.390730 2.793671 4.523555 9 N 9.328374 12.568323 13.214640 9.002579 10.430038 10 C 7.364390 5.126735 5.782059 4.237970 2.077026 11 C 6.297021 3.287902 5.641479 4.141674 1.342573 12 C 3.966847 2.903793 5.893332 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752970 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301186 17 C 1.711870 6.243466 9.474306 4.990843 5.951757 18 C 2.538386 6.275022 8.760671 4.097474 5.467123 19 C 8.171589 11.458490 12.308219 7.974238 9.425888 20 C 3.975442 7.546957 9.488470 4.771024 6.242612 21 C 4.688197 8.631950 10.857601 6.108143 7.266980 22 C 6.059623 9.846566 11.669389 6.984880 8.201086 23 C 6.749036 10.107800 11.256602 6.767035 8.246070 24 C 6.283987 9.205553 9.944422 5.592130 7.362131 25 C 4.971896 7.896550 8.988464 4.458902 6.311311 26 C 5.204112 2.363733 3.615437 2.349629 2.869890 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602997 29 C 7.740922 3.611721 2.347430 4.930907 4.929589 30 C 6.833826 2.344127 3.602726 4.781191 4.368378 31 C 5.531207 1.355778 4.055056 3.669359 3.334892 32 H 8.283878 6.172138 6.164079 4.913742 3.115231 33 H 6.208951 2.657555 5.894069 4.682691 2.125883 34 H 4.138779 4.753320 5.717094 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132759 10.547840 6.047868 6.851409 37 H 4.410473 8.649333 11.383084 6.625215 7.512090 38 H 6.753044 10.705005 12.721867 8.011647 9.059228 39 H 7.106786 9.642644 9.787608 5.758639 7.680014 40 H 4.915174 7.283321 7.966998 3.581804 5.776680 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889388 43 H 7.269890 2.557584 4.499277 5.745250 5.020584 44 H 3.696825 2.323797 6.411205 3.345480 2.051442 45 H 3.624959 3.890336 6.706617 2.569249 2.057722 46 H 4.223793 4.805380 5.409644 2.567365 5.213726 47 H 3.538332 4.576948 6.401331 3.903326 5.931490 48 H 4.648430 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688059 0.000000 9 N 9.806974 12.012240 7.606818 0.000000 10 C 1.318931 1.355931 6.152071 10.862974 0.000000 11 C 2.201372 1.318656 5.760543 11.720529 2.082946 12 C 2.440303 3.587314 3.289157 9.910086 3.468032 13 C 3.198323 4.419681 2.953894 9.960676 4.224032 14 C 4.643579 5.818271 2.463265 10.008187 5.715101 15 C 5.691046 6.889047 3.133092 10.287451 6.726723 16 C 4.971777 6.463466 1.301534 8.865647 6.189103 17 C 6.463471 8.097452 2.300813 7.744383 7.715974 18 C 5.740840 7.617399 1.376349 6.843739 7.045113 19 C 8.882422 11.095659 6.465062 1.159412 9.992819 20 C 6.220469 8.289008 2.455742 5.377784 7.515800 21 C 7.228950 9.254539 3.729602 4.819513 8.482152 22 C 7.971757 10.079780 4.867797 3.501345 9.180892 23 C 7.830742 10.036690 5.070827 2.586424 9.011686 24 C 6.910969 9.155676 4.228669 3.501574 8.108610 25 C 6.047353 8.245394 2.849238 4.820629 7.316309 26 C 3.621364 4.165714 4.409969 11.310402 4.258615 27 C 4.000777 4.543351 5.167454 11.524441 4.470024 28 C 4.963100 4.962412 6.510140 12.848781 5.124623 29 C 5.550493 5.068362 7.178638 13.908678 5.572921 30 C 5.280171 4.722961 6.658393 13.740032 5.398821 31 C 4.366481 4.258729 5.336326 12.503063 4.761978 32 H 2.094528 2.144695 6.882992 10.891812 1.077439 33 H 3.224364 2.146996 6.088922 12.467816 3.140531 34 H 3.497291 5.417269 1.961385 8.143443 4.744552 35 H 5.063414 5.866760 3.314893 10.914416 6.005928 36 H 7.351046 8.954526 3.340553 7.705683 8.581963 37 H 7.624753 9.511813 4.075893 5.620153 8.857900 38 H 8.841336 10.899451 5.825719 3.483151 10.018311 39 H 7.088715 9.347367 4.861800 3.484095 8.221027 40 H 5.505090 7.690754 2.492031 5.632002 6.768387 41 H 3.954497 4.918847 4.919464 10.749426 4.542461 42 H 6.461857 5.754188 8.247113 14.916533 6.338707 43 H 6.035434 5.191738 7.413519 14.629837 6.057296 44 H 3.283755 3.899733 3.763635 10.633765 4.107080 45 H 2.618416 4.195357 2.695670 8.930891 3.814473 46 H 5.622653 7.074705 2.924640 9.531957 6.711130 47 H 6.651960 7.841417 3.442846 10.486336 7.718237 48 H 5.879921 6.795550 4.132815 11.228164 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365699 2.892106 2.503812 1.499648 2.477763 17 C 7.054211 4.644510 4.772238 3.903890 4.682941 18 C 6.703041 4.263519 4.238405 3.656516 4.326020 19 C 10.730350 8.835957 8.881192 8.881433 9.192125 20 C 7.544411 5.242683 5.249833 4.912718 5.438195 21 C 8.531328 6.309974 6.508876 6.131034 6.725140 22 C 9.485425 7.381127 7.567852 7.321311 7.829423 23 C 9.563968 7.548622 7.585050 7.508322 7.869322 24 C 8.698326 6.686778 6.541416 6.558244 6.809049 25 C 7.652533 5.486611 5.287225 5.200079 5.508853 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022654 3.635847 2.525830 3.555054 3.567992 28 C 4.603170 4.771013 3.793503 4.696193 4.572107 29 C 4.614864 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702342 4.709076 5.898130 34 H 4.704612 2.636446 1.919520 2.479563 3.009416 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918833 5.584712 5.821983 4.936895 5.688616 37 H 8.707577 6.489483 6.815481 6.306814 7.009141 38 H 10.311745 8.253905 8.534814 8.253652 8.805298 39 H 9.001710 7.131014 6.870031 7.025360 7.144840 40 H 7.110034 4.979893 4.552434 4.566404 4.737564 41 H 4.531192 3.894719 2.722396 3.780376 3.654316 42 H 5.438249 6.153161 5.413612 6.115855 6.037389 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530314 10.534416 7.363126 28 C 6.071583 8.466923 7.874920 11.877297 8.739324 29 C 6.522917 8.911642 8.507866 12.898901 9.517925 30 C 5.829157 8.135072 7.910537 12.682326 9.047119 31 C 4.500093 6.782017 6.560215 11.426453 7.714712 32 H 7.059186 8.501295 7.732639 10.104558 8.038578 33 H 5.474151 7.182683 7.017648 11.440423 8.010790 34 H 2.470420 4.214247 3.203600 7.088305 3.802833 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825383 2.718491 2.721968 4.570564 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971403 9.579874 13.921221 10.586380 43 H 6.474587 8.684629 8.601609 13.555099 9.809003 44 H 3.044624 4.662560 4.599607 9.535426 5.744026 45 H 2.631747 3.929833 3.455190 7.854341 4.314524 46 H 2.745161 4.782410 4.140495 8.473141 5.014419 47 H 2.699094 4.526507 4.395806 9.382218 5.560872 48 H 3.427876 5.713618 5.374981 10.150565 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015546 9.053892 8.999618 7.885101 6.674497 27 C 8.706683 9.619027 9.369456 8.139127 7.046836 28 C 10.083669 11.000512 10.733005 9.484335 8.412928 29 C 10.820413 11.834009 11.694287 10.505173 9.356472 30 C 10.279627 11.387079 11.407704 10.316560 9.085722 31 C 8.923637 10.050476 10.126517 9.085013 7.826032 32 H 8.965823 9.529502 9.243807 8.345755 7.704942 33 H 8.978220 10.028557 10.214748 9.380400 8.252647 34 H 5.149302 6.027674 5.844190 4.703432 3.517944 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286471 9.087154 8.705450 7.418703 6.423836 42 H 11.894974 12.899909 12.734423 11.525901 10.396914 43 H 10.990493 12.148156 12.253548 11.212366 9.951692 44 H 6.707962 7.877703 8.206658 7.445533 6.197702 45 H 5.310467 6.355988 6.568132 5.796688 4.630916 46 H 6.362752 7.338483 7.212645 6.061737 4.842030 47 H 6.749227 7.894677 8.044736 7.085124 5.784546 48 H 7.780711 8.868340 8.852763 7.736742 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138745 5.137761 5.713040 6.259818 6.255380 33 H 3.393779 4.307322 4.736952 4.448339 3.557880 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234994 8.256612 9.528870 9.938509 9.113508 37 H 8.326245 9.154266 10.513621 11.135750 10.472766 38 H 10.034514 10.646478 12.028871 12.830307 12.335238 39 H 8.101106 8.172875 9.469769 10.584745 10.536177 40 H 5.845688 6.097743 7.445949 8.444773 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124757 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324353 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717748 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388156 5.246163 0.000000 35 H 2.804243 7.004623 4.399275 3.488798 0.000000 36 H 7.763649 9.348710 8.016767 5.250619 5.199769 37 H 9.098690 9.414644 9.050790 5.696852 6.828817 38 H 10.984087 10.350821 10.832939 7.057682 8.936626 39 H 9.377386 8.350026 9.752878 4.963958 8.038071 40 H 7.067299 7.169688 7.724706 2.691079 5.585016 41 H 3.358320 5.064692 5.006596 3.154340 4.414025 42 H 3.376735 6.943415 5.222106 6.904326 5.947148 43 H 2.129379 6.934110 3.784994 6.532446 4.530451 44 H 2.971938 5.153367 2.541337 3.533709 2.451206 45 H 4.131001 4.682235 3.705232 2.395411 3.255555 46 H 4.353279 7.438483 6.391904 2.552960 3.054030 47 H 4.500953 8.579707 6.691634 3.837354 2.508586 48 H 3.199575 7.595328 5.774873 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844829 10.138303 7.348478 5.422746 42 H 10.993713 12.213755 13.900980 11.566761 9.466293 43 H 9.610305 11.099066 13.062636 11.485737 9.182450 44 H 5.522578 6.719443 8.685135 7.983137 5.777204 45 H 4.826459 5.503093 7.206573 6.318493 4.272248 46 H 5.800028 6.802176 8.358545 6.287328 3.970831 47 H 5.429679 6.936642 8.818348 7.499743 5.133072 48 H 6.718206 8.072417 9.857033 7.990526 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436932 6.187932 4.651630 4.331888 47 H 4.720231 6.816444 6.074746 4.766734 4.906389 48 H 3.315814 5.104014 4.705301 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469196120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070675894 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000014 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1658. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000113 0.000005695 0.000002209 2 9 0.000002907 0.000004292 0.000002000 3 9 -0.000002720 -0.000002427 -0.000001283 4 8 -0.000001087 -0.000001343 -0.000000640 5 7 0.000004629 -0.000001401 0.000000120 6 7 0.000004546 -0.000003652 -0.000000853 7 7 0.000007544 -0.000003085 -0.000000292 8 7 -0.000001464 0.000001273 0.000000302 9 7 -0.000003629 -0.000007472 -0.000003313 10 6 0.000006237 -0.000004631 -0.000001103 11 6 0.000006480 -0.000000984 0.000000456 12 6 0.000003144 0.000000588 0.000000597 13 6 0.000000284 0.000000850 0.000000336 14 6 -0.000001131 0.000003171 0.000001090 15 6 -0.000004045 0.000003378 0.000000812 16 6 -0.000000904 0.000003154 0.000001100 17 6 -0.000000240 0.000004028 0.000001536 18 6 -0.000001117 0.000001701 0.000000533 19 6 -0.000003258 -0.000005862 -0.000002712 20 6 -0.000001633 -0.000000230 -0.000000311 21 6 -0.000000844 -0.000000047 -0.000000108 22 6 -0.000001348 -0.000001887 -0.000000901 23 6 -0.000002688 -0.000003987 -0.000001826 24 6 -0.000003450 -0.000004227 -0.000002029 25 6 -0.000002916 -0.000002361 -0.000001263 26 6 0.000000092 0.000000900 0.000000352 27 6 -0.000001281 -0.000000850 -0.000000464 28 6 -0.000001395 -0.000000705 -0.000000472 29 6 -0.000000064 0.000001024 0.000000388 30 6 0.000001374 0.000002717 0.000001259 31 6 0.000001496 0.000002574 0.000001185 32 1 0.000006567 -0.000006698 -0.000001777 33 1 0.000006821 0.000000891 0.000001155 34 1 -0.000001316 -0.000001180 -0.000000626 35 1 -0.000000118 0.000004756 0.000001828 36 1 0.000000122 0.000004858 0.000001890 37 1 0.000000153 0.000001580 0.000000629 38 1 -0.000000785 -0.000001701 -0.000000769 39 1 -0.000004442 -0.000005850 -0.000002800 40 1 -0.000003517 -0.000002531 -0.000001403 41 1 -0.000002283 -0.000002270 -0.000001150 42 1 -0.000000186 0.000001050 0.000000391 43 1 0.000002415 0.000004163 0.000001895 44 1 0.000004105 0.000002334 0.000001406 45 1 0.000003138 0.000000085 0.000000390 46 1 -0.000005064 0.000001773 0.000000064 47 1 -0.000005000 0.000005043 0.000001335 48 1 -0.000004242 0.000003501 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007544 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000023 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 49 DE= -3.09D-11 DEPred=-1.93D-11 R= 1.60D+00 Trust test= 1.60D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00234 0.00295 0.00347 0.00688 Eigenvalues --- 0.00846 0.01131 0.01325 0.01683 0.01773 Eigenvalues --- 0.01829 0.01887 0.01943 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02250 0.02257 0.02270 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02562 Eigenvalues --- 0.02580 0.02650 0.03580 0.03824 0.04700 Eigenvalues --- 0.04834 0.04966 0.05382 0.05443 0.05610 Eigenvalues --- 0.05697 0.05956 0.05979 0.06559 0.06861 Eigenvalues --- 0.07515 0.08289 0.08474 0.09617 0.12740 Eigenvalues --- 0.15359 0.15520 0.15732 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16005 0.16017 Eigenvalues --- 0.16036 0.16076 0.16151 0.16418 0.17054 Eigenvalues --- 0.19181 0.19447 0.20674 0.22058 0.22238 Eigenvalues --- 0.22789 0.22890 0.23094 0.23601 0.24013 Eigenvalues --- 0.24209 0.24611 0.24951 0.24997 0.25063 Eigenvalues --- 0.25176 0.25668 0.25811 0.26253 0.26382 Eigenvalues --- 0.29474 0.30049 0.30459 0.31365 0.32718 Eigenvalues --- 0.33738 0.34233 0.34799 0.34955 0.35005 Eigenvalues --- 0.35078 0.35172 0.35376 0.35844 0.35949 Eigenvalues --- 0.35982 0.35994 0.36031 0.36093 0.36185 Eigenvalues --- 0.36401 0.36489 0.36594 0.37122 0.38499 Eigenvalues --- 0.39151 0.40193 0.41366 0.42295 0.42918 Eigenvalues --- 0.43219 0.43895 0.46112 0.46358 0.46872 Eigenvalues --- 0.47227 0.47542 0.47637 0.47987 0.48378 Eigenvalues --- 0.48850 0.49405 0.50353 0.52346 0.52754 Eigenvalues --- 0.53477 0.53976 0.54540 0.55835 0.60164 Eigenvalues --- 0.63667 0.67409 1.28879 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.09614273D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.10108955D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002354 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-7.025643D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103202 6.706967 2 9 0 -1.697977 11.030850 3.033309 3 9 0 2.321149 9.169681 -0.074235 4 8 0 1.177310 8.315314 4.492345 5 7 0 1.079640 11.286672 4.980772 6 7 0 2.365438 11.070329 5.325529 7 7 0 2.158582 13.025055 4.211878 8 7 0 -0.480506 7.326298 6.511773 9 7 0 3.577040 4.014994 12.028587 10 6 0 2.968301 12.140093 4.844134 11 6 0 0.977259 12.448358 4.315560 12 6 0 0.046907 10.313808 5.240853 13 6 0 0.063481 9.133613 4.239505 14 6 0 -1.258129 8.319259 4.395881 15 6 0 -1.262497 7.089582 3.487095 16 6 0 -1.427897 7.895382 5.824324 17 6 0 -2.170519 7.374877 8.072298 18 6 0 -0.877200 7.027848 7.795477 19 6 0 2.820723 4.525142 11.313067 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209355 6.270754 10.078596 22 6 0 0.686378 5.659844 10.934074 23 6 0 1.889804 5.153195 10.432554 24 6 0 2.181351 5.264816 9.070376 25 6 0 1.275692 5.875468 8.223210 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221336 9.171608 1.995013 28 6 0 1.317706 9.627940 0.693631 29 6 0 0.424063 10.533384 0.153378 30 6 0 -0.604304 11.000350 0.960176 31 6 0 -0.697947 10.542406 2.259037 32 1 0 4.028993 12.289448 4.960316 33 1 0 0.037498 12.824258 3.946776 34 1 0 0.991858 7.854075 5.328293 35 1 0 -2.085136 8.975077 4.125308 36 1 0 -2.727346 7.232252 8.982029 37 1 0 -1.127550 6.672557 10.482521 38 1 0 0.464511 5.577959 11.988016 39 1 0 3.110647 4.872264 8.683968 40 1 0 1.494877 5.956657 7.169165 41 1 0 1.937678 8.464728 2.381707 42 1 0 0.534553 10.864822 -0.868156 43 1 0 -1.328851 11.713565 0.596327 44 1 0 -0.907562 10.831526 5.209437 45 1 0 0.199126 9.921044 6.243299 46 1 0 -0.412074 6.452174 3.721669 47 1 0 -2.178024 6.518113 3.627611 48 1 0 -1.197663 7.387407 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849531 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382592 3.401942 5.619261 3.012817 0.000000 6 N 6.201952 4.665529 5.724672 3.113832 1.348680 7 N 7.487687 4.498769 5.767244 4.819048 2.185702 8 N 2.551101 5.225481 7.390726 2.793671 4.523558 9 N 9.328373 12.568336 13.214627 9.002578 10.430053 10 C 7.364364 5.126758 5.782085 4.237964 2.077026 11 C 6.297011 3.287914 5.641459 4.141657 1.342573 12 C 3.966829 2.903794 5.893333 2.414964 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752981 3.991135 5.463735 2.909571 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301182 17 C 1.711870 6.243465 9.474303 4.990836 5.951740 18 C 2.538386 6.275026 8.760666 4.097470 5.467117 19 C 8.171588 11.458502 12.308207 7.974237 9.425901 20 C 3.975442 7.546963 9.488463 4.771020 6.242612 21 C 4.688198 8.631951 10.857588 6.108131 7.266963 22 C 6.059624 9.846570 11.669375 6.984870 8.201076 23 C 6.749036 10.107811 11.256591 6.767033 8.246080 24 C 6.283986 9.205569 9.944416 5.592137 7.362158 25 C 4.971895 7.896565 8.988460 4.458910 6.311336 26 C 5.204107 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021558 4.603004 29 C 7.740921 3.611721 2.347430 4.930907 4.929600 30 C 6.833823 2.344127 3.602726 4.781191 4.368391 31 C 5.531202 1.355778 4.055055 3.669359 3.334904 32 H 8.283848 6.172164 6.164121 4.913739 3.115231 33 H 6.208951 2.657556 5.894024 4.682669 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451261 35 H 2.844880 2.359779 6.090105 3.348664 4.011371 36 H 2.442369 7.132757 10.547836 6.047861 6.851388 37 H 4.410474 8.649328 11.383069 6.625197 7.512056 38 H 6.753046 10.705006 12.721850 8.011634 9.059208 39 H 7.106784 9.642665 9.787605 5.758653 7.680057 40 H 4.915170 7.283341 7.967000 3.581826 5.776724 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764867 4.498131 2.587612 5.970602 5.889400 43 H 7.269886 2.557583 4.499277 5.745250 5.020599 44 H 3.696814 2.323794 6.411201 3.345480 2.051443 45 H 3.624929 3.890334 6.706621 2.569251 2.057721 46 H 4.223803 4.805378 5.409643 2.567367 5.213724 47 H 3.538350 4.576947 6.401331 3.903327 5.931490 48 H 4.648440 3.724849 4.678739 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688060 0.000000 9 N 9.806973 12.012251 7.606816 0.000000 10 C 1.318931 1.355931 6.152066 10.862972 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587315 3.289167 9.910107 3.468032 13 C 3.198331 4.419676 2.953897 9.960680 4.224036 14 C 4.643583 5.818272 2.463263 10.008185 5.715104 15 C 5.691054 6.889045 3.133085 10.287434 6.726728 16 C 4.971767 6.463464 1.301534 8.865646 6.189095 17 C 6.463437 8.097437 2.300813 7.744383 7.715945 18 C 5.740819 7.617392 1.376349 6.843739 7.045094 19 C 8.882419 11.095668 6.465061 1.159412 9.992815 20 C 6.220453 8.289005 2.455742 5.377784 7.515784 21 C 7.228910 9.254518 3.729601 4.819513 8.482113 22 C 7.971723 10.079764 4.867796 3.501346 9.180859 23 C 7.830735 10.036695 5.070826 2.586424 9.011678 24 C 6.910988 9.155700 4.228669 3.501574 8.108628 25 C 6.047370 8.245416 2.849238 4.820629 7.316325 26 C 3.621388 4.165714 4.409970 11.310404 4.258633 27 C 4.000806 4.543344 5.167452 11.524436 4.470043 28 C 4.963134 4.962411 6.510138 12.848774 5.124651 29 C 5.550530 5.068372 7.178637 13.908676 5.572957 30 C 5.280205 4.722979 6.658394 13.740035 5.398856 31 C 4.366508 4.258743 5.336328 12.503069 4.762006 32 H 2.094528 2.144695 6.882983 10.891800 1.077439 33 H 3.224364 2.146997 6.088932 12.467845 3.140531 34 H 3.497288 5.417257 1.961384 8.143442 4.744543 35 H 5.063419 5.866768 3.314894 10.914416 6.005935 36 H 7.351005 8.954508 3.340553 7.705683 8.581927 37 H 7.624692 9.511775 4.075890 5.620154 8.857841 38 H 8.841289 10.899424 5.825717 3.483152 10.018264 39 H 7.088756 9.347408 4.861800 3.484094 8.221066 40 H 5.505135 7.690793 2.492031 5.632002 6.768428 41 H 3.954519 4.918832 4.919460 10.749416 4.542470 42 H 6.461895 5.754200 8.247111 14.916529 6.338745 43 H 6.035467 5.191763 7.413521 14.629843 6.057334 44 H 3.283753 3.899736 3.763652 10.633794 4.107080 45 H 2.618408 4.195358 2.695679 8.930918 3.814468 46 H 5.622659 7.074697 2.924630 9.531935 6.711131 47 H 6.651965 7.841417 3.442836 10.486314 7.718241 48 H 5.879935 6.795550 4.132808 11.228146 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866800 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892104 2.503812 1.499648 2.477763 17 C 7.054205 4.644499 4.772233 3.903890 4.682946 18 C 6.703042 4.263521 4.238403 3.656515 4.326017 19 C 10.730368 8.835976 8.881197 8.881431 9.192109 20 C 7.544418 5.242691 5.249834 4.912716 5.438187 21 C 8.531321 6.309969 6.508870 6.131032 6.725137 22 C 9.485424 7.381129 7.567848 7.321309 7.829416 23 C 9.563982 7.548639 7.585054 7.508320 7.869307 24 C 8.698355 6.686809 6.541427 6.558242 6.809029 25 C 7.652560 5.486640 5.287236 5.200077 5.508834 26 C 3.289611 2.527682 1.516853 2.516190 3.004268 27 C 4.022636 3.635847 2.525830 3.555054 3.567992 28 C 4.603154 4.771014 3.793503 4.696193 4.572106 29 C 4.614857 5.106159 4.334260 5.072568 5.081134 30 C 3.982043 4.384018 3.832055 4.406791 4.702409 31 C 3.266229 3.081930 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118999 6.635861 7.563653 33 H 1.077243 2.824373 3.702327 4.709072 5.898118 34 H 4.704602 2.636449 1.919521 2.479562 3.009414 35 H 4.634451 2.753588 2.157482 1.089609 2.153866 36 H 7.918825 5.584699 5.821977 4.936895 5.688623 37 H 8.707554 6.489463 6.815467 6.306811 7.009144 38 H 10.311735 8.253900 8.534806 8.253649 8.805294 39 H 9.001752 7.131055 6.870049 7.025359 7.144814 40 H 7.110075 4.979936 4.552455 4.566403 4.737538 41 H 4.531169 3.894719 2.722396 3.780376 3.654317 42 H 5.438242 6.153162 5.413612 6.115855 6.037387 43 H 4.437426 5.042187 4.676268 5.095382 5.453637 44 H 2.639264 1.086292 2.183255 2.663880 4.134560 45 H 3.272458 1.087350 2.157229 2.846447 4.213096 46 H 6.183621 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818357 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258275 6.734839 27 C 4.828127 7.187929 6.530310 10.534411 7.363121 28 C 6.071582 8.466920 7.874917 11.877290 8.739320 29 C 6.522916 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682329 9.047120 31 C 4.500093 6.782014 6.560215 11.426459 7.714714 32 H 7.059176 8.501259 7.732613 10.104543 8.038554 33 H 5.474156 7.182689 7.017659 11.440450 8.010806 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102668 6.268738 9.801495 6.920574 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684628 8.601610 13.555105 9.809006 44 H 3.044631 4.662559 4.599619 9.535454 5.744045 45 H 2.631739 3.929813 3.455188 7.854367 4.314533 46 H 2.745161 4.782414 4.140490 8.473119 5.014407 47 H 2.699095 4.526516 4.395803 9.382198 5.560862 48 H 3.427876 5.713623 5.374978 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999619 7.885108 6.674504 27 C 8.706673 9.619017 9.369450 8.139128 7.046838 28 C 10.083659 11.000502 10.732999 9.484334 8.412929 29 C 10.820406 11.834002 11.694285 10.505175 9.356475 30 C 10.279623 11.387077 11.407706 10.316568 9.085729 31 C 8.923634 10.050474 10.126522 9.085023 7.826041 32 H 8.965772 9.529455 9.243788 8.345767 7.704952 33 H 8.978227 10.028569 10.214772 9.380434 8.252678 34 H 5.149291 6.027665 5.844189 4.703439 3.517952 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087140 8.705441 7.418700 6.423835 42 H 11.894967 12.899902 12.734419 11.525902 10.396916 43 H 10.990490 12.148156 12.253553 11.212376 9.951701 44 H 6.707969 7.877716 8.206684 7.445569 6.197736 45 H 5.310460 6.355990 6.568154 5.796727 4.630953 46 H 6.362746 7.338472 7.212626 6.061711 4.842005 47 H 6.749226 7.894671 8.044718 7.085097 5.784521 48 H 7.780707 8.868333 8.852749 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138769 5.137790 5.713082 6.259867 6.255425 33 H 3.393751 4.307285 4.736911 4.448303 3.557854 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234990 8.256608 9.528867 9.938507 9.113506 37 H 8.326232 9.154251 10.513607 11.135739 10.472757 38 H 10.034505 10.646464 12.028858 12.830297 12.335232 39 H 8.101118 8.172880 9.469772 10.584752 10.536189 40 H 5.845703 6.097752 7.445955 8.444781 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263413 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360043 3.611743 4.716634 5.485262 5.324350 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038887 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717781 0.000000 33 H 2.931925 4.152748 0.000000 34 H 4.416209 5.388148 5.246152 0.000000 35 H 2.804244 7.004632 4.399278 3.488797 0.000000 36 H 7.763646 9.348665 8.016774 5.250612 5.199770 37 H 9.098680 9.414571 9.050786 5.696836 6.828816 38 H 10.984083 10.350758 10.832946 7.057670 8.936626 39 H 9.377401 8.350063 9.752919 4.963972 8.038073 40 H 7.067314 7.169727 7.724744 2.691102 5.585017 41 H 3.358320 5.064712 5.006558 3.154338 4.414027 42 H 3.376735 6.943468 5.222070 6.904325 5.947149 43 H 2.129379 6.934157 3.784978 6.532446 4.530451 44 H 2.971934 5.153366 2.541345 3.533715 2.451208 45 H 4.131001 4.682228 3.705238 2.395417 3.255548 46 H 4.353276 7.438487 6.391888 2.552957 3.054030 47 H 4.500951 8.579713 6.691627 3.837351 2.508586 48 H 3.199572 7.595344 5.774855 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844812 10.138286 7.348480 5.422753 42 H 10.993711 12.213744 13.900970 11.566766 9.466299 43 H 9.610304 11.099059 13.062632 11.485751 9.182462 44 H 5.522575 6.719437 8.685141 7.983181 5.777248 45 H 4.826436 5.503067 7.206566 6.318544 4.272302 46 H 5.800034 6.802176 8.358538 6.287296 3.970797 47 H 5.429691 6.936653 8.818348 7.499707 5.133035 48 H 6.718213 8.072418 9.857028 7.990502 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246434 4.715534 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371529 6.436928 6.187929 4.651633 4.331887 47 H 4.720233 6.816441 6.074742 4.766737 4.906384 48 H 3.315816 5.104011 4.705296 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6467765341 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069245163 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 0.000009 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2902 2702. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000093 0.000005665 0.000002204 2 9 0.000002868 0.000004316 0.000002032 3 9 -0.000002786 -0.000002408 -0.000001234 4 8 -0.000001033 -0.000001294 -0.000000713 5 7 0.000004944 -0.000001160 0.000000050 6 7 0.000004809 -0.000003797 -0.000000899 7 7 0.000007301 -0.000003095 -0.000000234 8 7 -0.000001460 0.000001269 0.000000323 9 7 -0.000003608 -0.000007468 -0.000003279 10 6 0.000006118 -0.000004835 -0.000001035 11 6 0.000006348 -0.000000745 0.000000380 12 6 0.000003042 0.000000501 0.000000613 13 6 0.000000267 0.000000635 0.000000407 14 6 -0.000001128 0.000003181 0.000001097 15 6 -0.000004038 0.000003393 0.000000821 16 6 -0.000000866 0.000003172 0.000001183 17 6 -0.000000310 0.000004007 0.000001501 18 6 -0.000001079 0.000001768 0.000000454 19 6 -0.000003417 -0.000005757 -0.000002875 20 6 -0.000001613 -0.000000261 -0.000000304 21 6 -0.000000894 -0.000000050 -0.000000045 22 6 -0.000001241 -0.000001970 -0.000000939 23 6 -0.000002580 -0.000004038 -0.000001832 24 6 -0.000003449 -0.000004218 -0.000001856 25 6 -0.000002843 -0.000002384 -0.000001259 26 6 0.000000235 0.000000800 0.000000415 27 6 -0.000001156 -0.000000897 -0.000000617 28 6 -0.000001375 -0.000000738 -0.000000410 29 6 -0.000000021 0.000000990 0.000000400 30 6 0.000001422 0.000002768 0.000001093 31 6 0.000001288 0.000002761 0.000001190 32 1 0.000006595 -0.000006710 -0.000001799 33 1 0.000006847 0.000000886 0.000001203 34 1 -0.000001366 -0.000001211 -0.000000571 35 1 -0.000000136 0.000004793 0.000001800 36 1 0.000000111 0.000004864 0.000001890 37 1 0.000000136 0.000001543 0.000000616 38 1 -0.000000818 -0.000001710 -0.000000773 39 1 -0.000004469 -0.000005797 -0.000002800 40 1 -0.000003513 -0.000002497 -0.000001412 41 1 -0.000002329 -0.000002259 -0.000001158 42 1 -0.000000198 0.000001059 0.000000401 43 1 0.000002426 0.000004160 0.000001919 44 1 0.000004039 0.000002361 0.000001379 45 1 0.000003138 0.000000081 0.000000449 46 1 -0.000005047 0.000001769 0.000000072 47 1 -0.000005002 0.000005045 0.000001338 48 1 -0.000004248 0.000003517 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000275 RMS 0.000000059 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 50 DE= 2.64D-11 DEPred=-7.03D-12 R=-3.75D+00 Trust test=-3.75D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00136 0.00240 0.00324 0.00374 0.00694 Eigenvalues --- 0.00848 0.01144 0.01340 0.01684 0.01782 Eigenvalues --- 0.01832 0.01896 0.01944 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02241 Eigenvalues --- 0.02251 0.02257 0.02271 0.02274 0.02282 Eigenvalues --- 0.02298 0.02312 0.02315 0.02323 0.02568 Eigenvalues --- 0.02583 0.02663 0.03579 0.03853 0.04702 Eigenvalues --- 0.04838 0.04974 0.05389 0.05454 0.05608 Eigenvalues --- 0.05697 0.05968 0.06008 0.06568 0.06959 Eigenvalues --- 0.07536 0.08323 0.08498 0.09619 0.12756 Eigenvalues --- 0.15324 0.15581 0.15738 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16018 Eigenvalues --- 0.16040 0.16076 0.16153 0.16430 0.17042 Eigenvalues --- 0.19196 0.19460 0.20714 0.22059 0.22259 Eigenvalues --- 0.22812 0.22925 0.23104 0.23607 0.24018 Eigenvalues --- 0.24227 0.24621 0.24951 0.25001 0.25066 Eigenvalues --- 0.25177 0.25669 0.25820 0.26324 0.26402 Eigenvalues --- 0.29523 0.30046 0.30504 0.31425 0.32722 Eigenvalues --- 0.33750 0.34220 0.34819 0.34959 0.35007 Eigenvalues --- 0.35082 0.35184 0.35378 0.35846 0.35950 Eigenvalues --- 0.35979 0.35993 0.36032 0.36097 0.36186 Eigenvalues --- 0.36403 0.36488 0.36605 0.37125 0.38525 Eigenvalues --- 0.39160 0.40171 0.41411 0.42295 0.42921 Eigenvalues --- 0.43260 0.43941 0.46116 0.46360 0.46898 Eigenvalues --- 0.47236 0.47537 0.47643 0.47990 0.48379 Eigenvalues --- 0.48846 0.49413 0.50378 0.52360 0.52833 Eigenvalues --- 0.53555 0.53978 0.54531 0.55847 0.60187 Eigenvalues --- 0.63720 0.67391 1.28940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-7.35609560D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28005 0.71995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001795 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 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R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 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-0.00000 -0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 -0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.462981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103187 6.706961 2 9 0 -1.697968 11.030858 3.033319 3 9 0 2.321139 9.169677 -0.074242 4 8 0 1.177308 8.315303 4.492339 5 7 0 1.079650 11.286665 4.980768 6 7 0 2.365452 11.070315 5.325502 7 7 0 2.158585 13.025053 4.211875 8 7 0 -0.480507 7.326300 6.511775 9 7 0 3.577043 4.015016 12.028600 10 6 0 2.968311 12.140082 4.844109 11 6 0 0.977262 12.448358 4.315570 12 6 0 0.046918 10.313801 5.240856 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258130 8.319261 4.395882 15 6 0 -1.262506 7.089586 3.487093 16 6 0 -1.427898 7.895381 5.824324 17 6 0 -2.170526 7.374861 8.072293 18 6 0 -0.877203 7.027843 7.795476 19 6 0 2.820725 4.525159 11.313076 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209370 6.270733 10.078593 22 6 0 0.686364 5.659829 10.934074 23 6 0 1.889804 5.153205 10.432561 24 6 0 2.181363 5.264846 9.070387 25 6 0 1.275703 5.875492 8.223218 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221332 9.171604 1.995009 28 6 0 1.317701 9.627940 0.693629 29 6 0 0.424062 10.533390 0.153381 30 6 0 -0.604301 11.000360 0.960183 31 6 0 -0.697943 10.542412 2.259043 32 1 0 4.029006 12.289432 4.960275 33 1 0 0.037496 12.824265 3.946806 34 1 0 0.991857 7.854065 5.328288 35 1 0 -2.085135 8.975083 4.125312 36 1 0 -2.727356 7.232231 8.982021 37 1 0 -1.127576 6.672516 10.482513 38 1 0 0.464487 5.577928 11.988012 39 1 0 3.110670 4.872314 8.683984 40 1 0 1.494898 5.956697 7.169177 41 1 0 1.937671 8.464719 2.381698 42 1 0 0.534551 10.864831 -0.868152 43 1 0 -1.328844 11.713579 0.596339 44 1 0 -0.907551 10.831521 5.209447 45 1 0 0.199143 9.921035 6.243299 46 1 0 -0.412086 6.452173 3.721662 47 1 0 -2.178036 6.518120 3.627609 48 1 0 -1.197674 7.387413 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382608 3.401934 5.619258 3.012822 0.000000 6 N 6.201975 4.665516 5.724650 3.113830 1.348680 7 N 7.487701 4.498756 5.767248 4.819058 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523556 9 N 9.328374 12.568327 13.214636 9.002578 10.430042 10 C 7.364384 5.126743 5.782068 4.237968 2.077026 11 C 6.297021 3.287906 5.641472 4.141668 1.342573 12 C 3.966844 2.903793 5.893332 2.414965 1.442444 13 C 3.993453 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752972 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474305 4.990841 5.951754 18 C 2.538386 6.275024 8.760669 4.097473 5.467122 19 C 8.171588 11.458494 12.308215 7.974237 9.425891 20 C 3.975442 7.546959 9.488468 4.771023 6.242612 21 C 4.688198 8.631952 10.857597 6.108140 7.266978 22 C 6.059624 9.846569 11.669385 6.984878 8.201085 23 C 6.749036 10.107804 11.256598 6.767034 8.246073 24 C 6.283987 9.205558 9.944419 5.592131 7.362136 25 C 4.971896 7.896554 8.988461 4.458903 6.311316 26 C 5.204111 2.363733 3.615437 2.349629 2.869892 27 C 6.352220 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603000 29 C 7.740922 3.611721 2.347430 4.930907 4.929593 30 C 6.833826 2.344127 3.602726 4.781191 4.368382 31 C 5.531206 1.355778 4.055056 3.669359 3.334896 32 H 8.283871 6.172147 6.164093 4.913741 3.115231 33 H 6.208954 2.657555 5.894053 4.682683 2.125883 34 H 4.138777 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132760 10.547839 6.047867 6.851405 37 H 4.410473 8.649335 11.383081 6.625211 7.512084 38 H 6.753044 10.705008 12.721863 8.011645 9.059226 39 H 7.106786 9.642649 9.787605 5.758641 7.680023 40 H 4.915173 7.283325 7.966996 3.581807 5.776688 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587612 5.970602 5.889392 43 H 7.269890 2.557584 4.499277 5.745250 5.020590 44 H 3.696825 2.323796 6.411204 3.345480 2.051443 45 H 3.624951 3.890335 6.706618 2.569250 2.057722 46 H 4.223795 4.805379 5.409642 2.567365 5.213725 47 H 3.538335 4.576948 6.401331 3.903326 5.931490 48 H 4.648432 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688059 0.000000 9 N 9.806972 12.012243 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862972 0.000000 11 C 2.201372 1.318656 5.760545 11.720535 2.082946 12 C 2.440303 3.587315 3.289160 9.910093 3.468032 13 C 3.198325 4.419679 2.953895 9.960677 4.224033 14 C 4.643581 5.818272 2.463264 10.008187 5.715101 15 C 5.691049 6.889046 3.133091 10.287446 6.726724 16 C 4.971774 6.463466 1.301534 8.865647 6.189100 17 C 6.463462 8.097450 2.300813 7.744383 7.715967 18 C 5.740834 7.617397 1.376349 6.843739 7.045107 19 C 8.882420 11.095661 6.465061 1.159412 9.992816 20 C 6.220464 8.289007 2.455742 5.377784 7.515795 21 C 7.228940 9.254536 3.729602 4.819513 8.482142 22 C 7.971748 10.079778 4.867797 3.501345 9.180884 23 C 7.830739 10.036691 5.070827 2.586423 9.011682 24 C 6.910971 9.155679 4.228669 3.501574 8.108611 25 C 6.047354 8.245397 2.849238 4.820629 7.316310 26 C 3.621372 4.165714 4.409969 11.310403 4.258621 27 C 4.000787 4.543348 5.167453 11.524439 4.470030 28 C 4.963112 4.962412 6.510139 12.848778 5.124633 29 C 5.550506 5.068366 7.178637 13.908677 5.572933 30 C 5.280183 4.722968 6.658394 13.740033 5.398833 31 C 4.366490 4.258733 5.336326 12.503065 4.761988 32 H 2.094528 2.144695 6.882988 10.891806 1.077439 33 H 3.224364 2.146997 6.088925 12.467825 3.140531 34 H 3.497289 5.417264 1.961385 8.143442 4.744548 35 H 5.063415 5.866763 3.314894 10.914416 6.005930 36 H 7.351035 8.954524 3.340553 7.705683 8.581954 37 H 7.624739 9.511808 4.075892 5.620153 8.857887 38 H 8.841325 10.899447 5.825719 3.483151 10.018301 39 H 7.088721 9.347373 4.861800 3.484095 8.221032 40 H 5.505097 7.690759 2.492031 5.632001 6.768393 41 H 3.954504 4.918842 4.919462 10.749423 4.542464 42 H 6.461870 5.754192 8.247112 14.916532 6.338720 43 H 6.035445 5.191746 7.413520 14.629839 6.057309 44 H 3.283754 3.899734 3.763641 10.633774 4.107080 45 H 2.618414 4.195357 2.695673 8.930899 3.814471 46 H 5.622655 7.074702 2.924638 9.531951 6.711130 47 H 6.651962 7.841417 3.442843 10.486329 7.718239 48 H 5.879926 6.795550 4.132814 11.228160 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528898 1.560217 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054212 4.644509 4.772237 3.903890 4.682941 18 C 6.703042 4.263521 4.238405 3.656516 4.326019 19 C 10.730356 8.835963 8.881194 8.881433 9.192120 20 C 7.544414 5.242686 5.249834 4.912718 5.438193 21 C 8.531329 6.309975 6.508875 6.131034 6.725139 22 C 9.485428 7.381130 7.567852 7.321311 7.829421 23 C 9.563972 7.548628 7.585052 7.508322 7.869318 24 C 8.698332 6.686786 6.541419 6.558244 6.809044 25 C 7.652538 5.486618 5.287227 5.200078 5.508848 26 C 3.289618 2.527682 1.516853 2.516190 3.004268 27 C 4.022648 3.635847 2.525830 3.555054 3.567992 28 C 4.603164 4.771014 3.793503 4.696192 4.572106 29 C 4.614862 5.106158 4.334260 5.072568 5.081135 30 C 3.982042 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702337 4.709074 5.898126 34 H 4.704608 2.636447 1.919520 2.479563 3.009416 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918834 5.584710 5.821982 4.936895 5.688617 37 H 8.707576 6.489481 6.815479 6.306814 7.009141 38 H 10.311746 8.253907 8.534813 8.253651 8.805296 39 H 9.001717 7.131023 6.870035 7.025360 7.144833 40 H 7.110041 4.979902 4.552438 4.566403 4.737558 41 H 4.531184 3.894719 2.722396 3.780376 3.654316 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437421 5.042186 4.676268 5.095383 5.453639 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183627 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071582 8.466922 7.874919 11.877294 8.739323 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135073 7.910537 12.682327 9.047120 31 C 4.500093 6.782017 6.560215 11.426455 7.714713 32 H 7.059183 8.501285 7.732631 10.104551 8.038570 33 H 5.474154 7.182688 7.017653 11.440431 8.010796 34 H 2.470419 4.214245 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718492 2.721968 4.570563 2.155806 38 H 6.851479 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032635 2.677026 4.580286 2.144395 41 H 4.847976 7.102671 6.268742 9.801501 6.920579 42 H 7.580111 9.971403 9.579874 13.921219 10.586379 43 H 6.474587 8.684629 8.601610 13.555101 9.809005 44 H 3.044627 4.662562 4.599613 9.535435 5.744033 45 H 2.631744 3.929828 3.455190 7.854350 4.314527 46 H 2.745161 4.782411 4.140494 8.473135 5.014416 47 H 2.699094 4.526508 4.395805 9.382212 5.560868 48 H 3.427876 5.713619 5.374980 10.150561 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015545 9.053892 8.999618 7.885102 6.674498 27 C 8.706681 9.619024 9.369454 8.139127 7.046836 28 C 10.083667 11.000509 10.733003 9.484333 8.412927 29 C 10.820412 11.834008 11.694286 10.505173 9.356472 30 C 10.279628 11.387080 11.407705 10.316562 9.085723 31 C 8.923638 10.050477 10.126519 9.085016 7.826034 32 H 8.965810 9.529489 9.243799 8.345754 7.704940 33 H 8.978226 10.028564 10.214755 9.380408 8.252654 34 H 5.149299 6.027672 5.844190 4.703433 3.517945 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286468 9.087150 8.705447 7.418701 6.423834 42 H 11.894973 12.899908 12.734422 11.525900 10.396914 43 H 10.990493 12.148157 12.253549 11.212368 9.951694 44 H 6.707967 7.877710 8.206667 7.445543 6.197712 45 H 5.310468 6.355992 6.568139 5.796699 4.630926 46 H 6.362750 7.338480 7.212641 6.061731 4.842024 47 H 6.749225 7.894674 8.044731 7.085117 5.784540 48 H 7.780709 8.868338 8.852760 7.736737 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137771 5.713054 6.259835 6.255396 33 H 3.393769 4.307309 4.736938 4.448327 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234994 8.256611 9.528869 9.938509 9.113509 37 H 8.326243 9.154263 10.513618 11.135749 10.472766 38 H 10.034513 10.646475 12.028868 12.830305 12.335238 39 H 8.101108 8.172875 9.469768 10.584745 10.536179 40 H 5.845690 6.097743 7.445948 8.444773 8.270234 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176192 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611080 5.522625 5.913000 5.448144 48 H 2.664146 3.038887 3.795299 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388152 5.246159 0.000000 35 H 2.804243 7.004626 4.399276 3.488798 0.000000 36 H 7.763649 9.348698 8.016773 5.250617 5.199770 37 H 9.098689 9.414627 9.050795 5.696849 6.828818 38 H 10.984088 10.350805 10.832946 7.057680 8.936626 39 H 9.377388 8.350029 9.752886 4.963961 8.038071 40 H 7.067301 7.169692 7.724713 2.691083 5.585016 41 H 3.358320 5.064698 5.006583 3.154339 4.414026 42 H 3.376735 6.943433 5.222094 6.904326 5.947149 43 H 2.129379 6.934126 3.784989 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533711 2.451207 45 H 4.131001 4.682233 3.705234 2.395413 3.255552 46 H 4.353277 7.438484 6.391898 2.552960 3.054030 47 H 4.500953 8.579709 6.691631 3.837353 2.508586 48 H 3.199573 7.595333 5.774867 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844825 10.138299 7.348476 5.422746 42 H 10.993713 12.213753 13.900979 11.566761 9.466293 43 H 9.610306 11.099067 13.062637 11.485739 9.182451 44 H 5.522580 6.719447 8.685141 7.983148 5.777215 45 H 4.826454 5.503090 7.206574 6.318506 4.272260 46 H 5.800029 6.802175 8.358542 6.287321 3.970824 47 H 5.429680 6.936643 8.818346 7.499735 5.133064 48 H 6.718207 8.072417 9.857031 7.990521 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371527 6.436929 6.187930 4.651631 4.331888 47 H 4.720231 6.816442 6.074744 4.766735 4.906388 48 H 3.315815 5.104012 4.705298 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468347985 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069827782 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A*A^-1 deviation from orthogonality is 3.78D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 486. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 0.000005686 0.000002200 2 9 0.000002917 0.000004288 0.000001988 3 9 -0.000002705 -0.000002432 -0.000001301 4 8 -0.000001097 -0.000001322 -0.000000634 5 7 0.000004757 -0.000001223 0.000000056 6 7 0.000004520 -0.000003727 -0.000000863 7 7 0.000007406 -0.000003082 -0.000000294 8 7 -0.000001465 0.000001271 0.000000274 9 7 -0.000003635 -0.000007462 -0.000003314 10 6 0.000006272 -0.000004687 -0.000001064 11 6 0.000006403 -0.000001013 0.000000469 12 6 0.000003181 0.000000592 0.000000599 13 6 0.000000270 0.000000810 0.000000277 14 6 -0.000001135 0.000003184 0.000001105 15 6 -0.000004050 0.000003394 0.000000814 16 6 -0.000000931 0.000003169 0.000001084 17 6 -0.000000269 0.000004032 0.000001525 18 6 -0.000001108 0.000001700 0.000000573 19 6 -0.000003243 -0.000005874 -0.000002702 20 6 -0.000001633 -0.000000239 -0.000000285 21 6 -0.000000862 -0.000000037 -0.000000104 22 6 -0.000001361 -0.000001880 -0.000000915 23 6 -0.000002668 -0.000003997 -0.000001833 24 6 -0.000003448 -0.000004229 -0.000002021 25 6 -0.000002904 -0.000002367 -0.000001272 26 6 0.000000125 0.000000892 0.000000312 27 6 -0.000001326 -0.000000838 -0.000000412 28 6 -0.000001350 -0.000000759 -0.000000416 29 6 -0.000000088 0.000001059 0.000000353 30 6 0.000001331 0.000002741 0.000001287 31 6 0.000001509 0.000002557 0.000001214 32 1 0.000006600 -0.000006694 -0.000001774 33 1 0.000006868 0.000000883 0.000001177 34 1 -0.000001319 -0.000001185 -0.000000620 35 1 -0.000000108 0.000004748 0.000001829 36 1 0.000000127 0.000004858 0.000001893 37 1 0.000000162 0.000001579 0.000000623 38 1 -0.000000789 -0.000001695 -0.000000758 39 1 -0.000004446 -0.000005849 -0.000002803 40 1 -0.000003520 -0.000002529 -0.000001412 41 1 -0.000002293 -0.000002259 -0.000001165 42 1 -0.000000181 0.000001057 0.000000368 43 1 0.000002421 0.000004160 0.000001893 44 1 0.000004087 0.000002338 0.000001404 45 1 0.000003132 0.000000079 0.000000405 46 1 -0.000005057 0.000001766 0.000000064 47 1 -0.000005001 0.000005040 0.000001334 48 1 -0.000004242 0.000003498 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000097 RMS 0.000000020 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 51 DE= 5.91D-12 DEPred=-2.46D-11 R=-2.40D-01 Trust test=-2.40D-01 RLast= 5.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00205 0.00233 0.00292 0.00350 0.00689 Eigenvalues --- 0.00846 0.01133 0.01328 0.01684 0.01771 Eigenvalues --- 0.01829 0.01888 0.01943 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02240 Eigenvalues --- 0.02250 0.02257 0.02270 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02558 Eigenvalues --- 0.02580 0.02653 0.03580 0.03815 0.04699 Eigenvalues --- 0.04833 0.04970 0.05385 0.05442 0.05608 Eigenvalues --- 0.05697 0.05956 0.05980 0.06551 0.06870 Eigenvalues --- 0.07505 0.08265 0.08465 0.09617 0.12741 Eigenvalues --- 0.15308 0.15499 0.15743 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16001 0.16006 0.16017 Eigenvalues --- 0.16036 0.16076 0.16153 0.16419 0.17054 Eigenvalues --- 0.19190 0.19450 0.20723 0.22059 0.22252 Eigenvalues --- 0.22778 0.22890 0.23097 0.23597 0.24021 Eigenvalues --- 0.24233 0.24619 0.24952 0.24997 0.25065 Eigenvalues --- 0.25186 0.25677 0.25798 0.26240 0.26396 Eigenvalues --- 0.29462 0.30052 0.30454 0.31383 0.32699 Eigenvalues --- 0.33730 0.34228 0.34805 0.34954 0.35003 Eigenvalues --- 0.35076 0.35160 0.35379 0.35844 0.35949 Eigenvalues --- 0.35981 0.35994 0.36031 0.36090 0.36181 Eigenvalues --- 0.36402 0.36489 0.36598 0.37135 0.38504 Eigenvalues --- 0.39198 0.40177 0.41414 0.42292 0.42919 Eigenvalues --- 0.43224 0.43880 0.46110 0.46357 0.46868 Eigenvalues --- 0.47211 0.47496 0.47630 0.47991 0.48367 Eigenvalues --- 0.48849 0.49398 0.50374 0.52340 0.52754 Eigenvalues --- 0.53492 0.53962 0.54549 0.55851 0.60161 Eigenvalues --- 0.63663 0.67463 1.28905 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-7.39650767D-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= 2.05046232D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24372 D6 -0.85111 0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000020 0.000004 NO Predicted change in Energy=-4.214708D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103203 6.706966 2 9 0 -1.697975 11.030850 3.033310 3 9 0 2.321151 9.169684 -0.074235 4 8 0 1.177310 8.315311 4.492344 5 7 0 1.079639 11.286671 4.980772 6 7 0 2.365438 11.070328 5.325522 7 7 0 2.158576 13.025059 4.211880 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577039 4.014996 12.028589 10 6 0 2.968298 12.140095 4.844129 11 6 0 0.977254 12.448359 4.315565 12 6 0 0.046908 10.313805 5.240854 13 6 0 0.063481 9.133611 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262496 7.089580 3.487094 16 6 0 -1.427896 7.895380 5.824323 17 6 0 -2.170519 7.374878 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820722 4.525143 11.313068 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209353 6.270760 10.078597 22 6 0 0.686380 5.659851 10.934075 23 6 0 1.889804 5.153195 10.432555 24 6 0 2.181348 5.264810 9.070375 25 6 0 1.275689 5.875462 8.223209 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221337 9.171608 1.995013 28 6 0 1.317708 9.627942 0.693632 29 6 0 0.424065 10.533387 0.153380 30 6 0 -0.604302 11.000352 0.960178 31 6 0 -0.697945 10.542407 2.259038 32 1 0 4.028991 12.289450 4.960307 33 1 0 0.037491 12.824260 3.946787 34 1 0 0.991858 7.854072 5.328292 35 1 0 -2.085135 8.975075 4.125306 36 1 0 -2.727346 7.232254 8.982029 37 1 0 -1.127545 6.672568 10.482522 38 1 0 0.464515 5.577970 11.988018 39 1 0 3.110642 4.872253 8.683967 40 1 0 1.494872 5.956647 7.169163 41 1 0 1.937679 8.464728 2.381706 42 1 0 0.534556 10.864826 -0.868154 43 1 0 -1.328849 11.713567 0.596330 44 1 0 -0.907562 10.831522 5.209439 45 1 0 0.199129 9.921041 6.243299 46 1 0 -0.412073 6.452172 3.721668 47 1 0 -2.178024 6.518111 3.627608 48 1 0 -1.197661 7.387405 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382589 3.401939 5.619260 3.012819 0.000000 6 N 6.201953 4.665525 5.724664 3.113832 1.348680 7 N 7.487683 4.498765 5.767246 4.819052 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523559 9 N 9.328373 12.568334 13.214628 9.002577 10.430052 10 C 7.364363 5.126753 5.782079 4.237966 2.077026 11 C 6.297006 3.287912 5.641464 4.141661 1.342573 12 C 3.966827 2.903794 5.893332 2.414964 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752982 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301182 17 C 1.711870 6.243462 9.474303 4.990836 5.951738 18 C 2.538386 6.275024 8.760666 4.097470 5.467116 19 C 8.171588 11.458500 12.308208 7.974236 9.425900 20 C 3.975442 7.546962 9.488464 4.771020 6.242612 21 C 4.688198 8.631947 10.857588 6.108130 7.266958 22 C 6.059624 9.846566 11.669374 6.984868 8.201072 23 C 6.749035 10.107809 11.256592 6.767033 8.246080 24 C 6.283986 9.205570 9.944419 5.592139 7.362162 25 C 4.971895 7.896566 8.988463 4.458912 6.311340 26 C 5.204106 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740920 3.611721 2.347430 4.930907 4.929597 30 C 6.833822 2.344127 3.602726 4.781191 4.368388 31 C 5.531201 1.355778 4.055056 3.669359 3.334901 32 H 8.283848 6.172158 6.164111 4.913741 3.115231 33 H 6.208943 2.657556 5.894035 4.682674 2.125882 34 H 4.138773 4.753321 5.717093 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011370 36 H 2.442370 7.132754 10.547837 6.047861 6.851385 37 H 4.410474 8.649322 11.383067 6.625194 7.512048 38 H 6.753046 10.705001 12.721849 8.011631 9.059202 39 H 7.106784 9.642667 9.787610 5.758656 7.680064 40 H 4.915170 7.283343 7.967005 3.581830 5.776732 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889397 43 H 7.269885 2.557583 4.499277 5.745250 5.020596 44 H 3.696809 2.323795 6.411202 3.345480 2.051443 45 H 3.624929 3.890335 6.706619 2.569250 2.057721 46 H 4.223804 4.805379 5.409646 2.567367 5.213725 47 H 3.538352 4.576947 6.401332 3.903327 5.931490 48 H 4.648441 3.724850 4.678740 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688061 0.000000 9 N 9.806977 12.012252 7.606816 0.000000 10 C 1.318931 1.355931 6.152068 10.862977 0.000000 11 C 2.201372 1.318656 5.760549 11.720548 2.082946 12 C 2.440303 3.587314 3.289166 9.910104 3.468032 13 C 3.198329 4.419678 2.953897 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889046 3.133084 10.287434 6.726727 16 C 4.971769 6.463463 1.301534 8.865646 6.189096 17 C 6.463438 8.097434 2.300813 7.744383 7.715945 18 C 5.740821 7.617391 1.376349 6.843739 7.045096 19 C 8.882423 11.095669 6.465061 1.159412 9.992819 20 C 6.220456 8.289005 2.455742 5.377784 7.515787 21 C 7.228909 9.254513 3.729601 4.819513 8.482111 22 C 7.971723 10.079760 4.867795 3.501345 9.180858 23 C 7.830739 10.036696 5.070826 2.586423 9.011682 24 C 6.910995 9.155706 4.228669 3.501574 8.108636 25 C 6.047378 8.245422 2.849238 4.820629 7.316333 26 C 3.621383 4.165715 4.409970 11.310403 4.258629 27 C 4.000799 4.543346 5.167452 11.524436 4.470039 28 C 4.963126 4.962412 6.510139 12.848774 5.124645 29 C 5.550521 5.068371 7.178637 13.908676 5.572949 30 C 5.280197 4.722976 6.658394 13.740035 5.398848 31 C 4.366502 4.258740 5.336328 12.503068 4.762000 32 H 2.094528 2.144695 6.882987 10.891807 1.077439 33 H 3.224364 2.146997 6.088931 12.467841 3.140531 34 H 3.497290 5.417261 1.961385 8.143442 4.744547 35 H 5.063418 5.866766 3.314894 10.914416 6.005934 36 H 7.351007 8.954503 3.340553 7.705683 8.581927 37 H 7.624688 9.511765 4.075890 5.620153 8.857836 38 H 8.841287 10.899417 5.825717 3.483151 10.018261 39 H 7.088767 9.347418 4.861800 3.484094 8.221079 40 H 5.505146 7.690805 2.492032 5.632002 6.768441 41 H 3.954514 4.918836 4.919461 10.749417 4.542469 42 H 6.461887 5.754198 8.247112 14.916529 6.338737 43 H 6.035459 5.191757 7.413521 14.629842 6.057326 44 H 3.283753 3.899735 3.763649 10.633790 4.107080 45 H 2.618410 4.195357 2.695679 8.930914 3.814469 46 H 5.622658 7.074701 2.924629 9.531935 6.711132 47 H 6.651965 7.841418 3.442837 10.486315 7.718241 48 H 5.879932 6.795551 4.132808 11.228146 6.761133 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503811 1.499647 2.477763 17 C 7.054200 4.644497 4.772232 3.903890 4.682947 18 C 6.703039 4.263519 4.238403 3.656515 4.326017 19 C 10.730367 8.835974 8.881196 8.881430 9.192109 20 C 7.544416 5.242689 5.249833 4.912716 5.438187 21 C 8.531314 6.309964 6.508867 6.131031 6.725138 22 C 9.485417 7.381124 7.567846 7.321308 7.829417 23 C 9.563981 7.548637 7.585053 7.508320 7.869308 24 C 8.698359 6.686809 6.541428 6.558243 6.809029 25 C 7.652563 5.486641 5.287237 5.200078 5.508834 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022640 3.635847 2.525830 3.555055 3.567993 28 C 4.603158 4.771014 3.793503 4.696193 4.572107 29 C 4.614859 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406791 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702330 4.709072 5.898121 34 H 4.704605 2.636449 1.919521 2.479562 3.009413 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918819 5.584696 5.821976 4.936895 5.688624 37 H 8.707543 6.489455 6.815463 6.306810 7.009146 38 H 10.311725 8.253893 8.534803 8.253648 8.805296 39 H 9.001759 7.131057 6.870051 7.025359 7.144813 40 H 7.110083 4.979940 4.552459 4.566403 4.737536 41 H 4.531175 3.894718 2.722396 3.780377 3.654318 42 H 5.438244 6.153162 5.413612 6.115855 6.037389 43 H 4.437425 5.042186 4.676268 5.095382 5.453639 44 H 2.639263 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183624 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722787 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739320 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059178 8.501260 7.732617 10.104550 8.038559 33 H 5.474154 7.182682 7.017654 11.440446 8.010802 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801496 6.920575 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684626 8.601609 13.555104 9.809005 44 H 3.044628 4.662554 4.599614 9.535450 5.744040 45 H 2.631739 3.929811 3.455186 7.854363 4.314531 46 H 2.745160 4.782415 4.140491 8.473120 5.014407 47 H 2.699095 4.526518 4.395805 9.382199 5.560864 48 H 3.427876 5.713624 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674506 27 C 8.706671 9.619015 9.369451 8.139130 7.046840 28 C 10.083658 11.000501 10.733000 9.484336 8.412931 29 C 10.820404 11.834000 11.694285 10.505177 9.356477 30 C 10.279621 11.387074 11.407705 10.316569 9.085730 31 C 8.923631 10.050472 10.126521 9.085024 7.826042 32 H 8.965773 9.529456 9.243795 8.345778 7.704962 33 H 8.978218 10.028560 10.214768 9.380435 8.252679 34 H 5.149289 6.027664 5.844189 4.703440 3.517954 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909849 4.235146 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087140 8.705442 7.418703 6.423838 42 H 11.894965 12.899900 12.734419 11.525904 10.396918 43 H 10.990487 12.148153 12.253551 11.212377 9.951702 44 H 6.707961 7.877709 8.206679 7.445567 6.197735 45 H 5.310454 6.355985 6.568150 5.796726 4.630954 46 H 6.362747 7.338474 7.212627 6.061710 4.842004 47 H 6.749230 7.894674 8.044720 7.085097 5.784520 48 H 7.780708 8.868334 8.852749 7.736722 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138764 5.137784 5.713073 6.259856 6.255415 33 H 3.393757 4.307293 4.736921 4.448311 3.557860 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949810 4.038893 36 H 7.234989 8.256608 9.528867 9.938506 9.113505 37 H 8.326228 9.154248 10.513604 11.135735 10.472753 38 H 10.034502 10.646462 12.028856 12.830294 12.335228 39 H 8.101121 8.172884 9.469775 10.584755 10.536191 40 H 5.845707 6.097756 7.445959 8.444785 8.270248 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176191 5.236970 4.263413 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717774 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388151 5.246155 0.000000 35 H 2.804243 7.004630 4.399277 3.488797 0.000000 36 H 7.763645 9.348666 8.016764 5.250612 5.199770 37 H 9.098676 9.414568 9.050771 5.696833 6.828815 38 H 10.984079 10.350757 10.832934 7.057668 8.936625 39 H 9.377403 8.350079 9.752925 4.963974 8.038073 40 H 7.067317 7.169742 7.724751 2.691106 5.585018 41 H 3.358320 5.064708 5.006567 3.154338 4.414027 42 H 3.376735 6.943457 5.222079 6.904325 5.947149 43 H 2.129379 6.934146 3.784981 6.532446 4.530451 44 H 2.971934 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255550 46 H 4.353278 7.438487 6.391893 2.552956 3.054030 47 H 4.500952 8.579713 6.691628 3.837351 2.508585 48 H 3.199574 7.595341 5.774860 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844810 10.138285 7.348484 5.422758 42 H 10.993711 12.213740 13.900967 11.566769 9.466303 43 H 9.610302 11.099054 13.062628 11.485753 9.182465 44 H 5.522569 6.719426 8.685133 7.983182 5.777250 45 H 4.826434 5.503059 7.206559 6.318546 4.272306 46 H 5.800035 6.802178 8.358539 6.287295 3.970795 47 H 5.429693 6.936657 8.818352 7.499706 5.133032 48 H 6.718214 8.072420 9.857029 7.990501 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371531 6.436931 6.187931 4.651632 4.331886 47 H 4.720233 6.816443 6.074743 4.766736 4.906385 48 H 3.315816 5.104013 4.705298 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469088935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070568734 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 0.000008 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2004 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000041 0.000005674 0.000002210 2 9 0.000002868 0.000004304 0.000002034 3 9 -0.000002780 -0.000002414 -0.000001234 4 8 -0.000000999 -0.000001331 -0.000000716 5 7 0.000004835 -0.000001273 0.000000100 6 7 0.000004742 -0.000003750 -0.000000887 7 7 0.000007409 -0.000003083 -0.000000252 8 7 -0.000001460 0.000001255 0.000000395 9 7 -0.000003668 -0.000007429 -0.000003346 10 6 0.000006126 -0.000004743 -0.000001062 11 6 0.000006398 -0.000000829 0.000000373 12 6 0.000003069 0.000000548 0.000000631 13 6 0.000000221 0.000000682 0.000000422 14 6 -0.000001107 0.000003195 0.000001061 15 6 -0.000004049 0.000003378 0.000000802 16 6 -0.000000845 0.000003180 0.000001201 17 6 -0.000000224 0.000003999 0.000001506 18 6 -0.000001061 0.000001741 0.000000461 19 6 -0.000003050 -0.000006006 -0.000002515 20 6 -0.000001636 -0.000000249 -0.000000325 21 6 -0.000000898 -0.000000023 -0.000000159 22 6 -0.000001513 -0.000001857 -0.000000844 23 6 -0.000002702 -0.000003960 -0.000001932 24 6 -0.000003404 -0.000004175 -0.000002158 25 6 -0.000002961 -0.000002322 -0.000001267 26 6 0.000000200 0.000000809 0.000000427 27 6 -0.000001167 -0.000000898 -0.000000600 28 6 -0.000001399 -0.000000696 -0.000000470 29 6 -0.000000022 0.000000976 0.000000424 30 6 0.000001421 0.000002754 0.000001127 31 6 0.000001324 0.000002748 0.000001148 32 1 0.000006576 -0.000006717 -0.000001797 33 1 0.000006837 0.000000910 0.000001188 34 1 -0.000001367 -0.000001206 -0.000000577 35 1 -0.000000135 0.000004787 0.000001803 36 1 0.000000110 0.000004862 0.000001876 37 1 0.000000157 0.000001518 0.000000622 38 1 -0.000000798 -0.000001737 -0.000000733 39 1 -0.000004412 -0.000005825 -0.000002786 40 1 -0.000003498 -0.000002507 -0.000001379 41 1 -0.000002313 -0.000002272 -0.000001147 42 1 -0.000000196 0.000001052 0.000000409 43 1 0.000002428 0.000004158 0.000001914 44 1 0.000004058 0.000002361 0.000001395 45 1 0.000003132 0.000000077 0.000000427 46 1 -0.000005043 0.000001771 0.000000074 47 1 -0.000004999 0.000005051 0.000001341 48 1 -0.000004246 0.000003514 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007429 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000054 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 52 DE= 9.09D-13 DEPred=-4.21D-12 R=-2.16D-01 Trust test=-2.16D-01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00145 0.00239 0.00322 0.00382 0.00690 Eigenvalues --- 0.00849 0.01142 0.01341 0.01684 0.01781 Eigenvalues --- 0.01831 0.01893 0.01943 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02241 Eigenvalues --- 0.02251 0.02257 0.02271 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02567 Eigenvalues --- 0.02582 0.02652 0.03581 0.03847 0.04703 Eigenvalues --- 0.04841 0.04970 0.05387 0.05450 0.05607 Eigenvalues --- 0.05697 0.05966 0.05978 0.06561 0.06926 Eigenvalues --- 0.07537 0.08325 0.08493 0.09614 0.12750 Eigenvalues --- 0.15287 0.15578 0.15749 0.15895 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16018 Eigenvalues --- 0.16037 0.16076 0.16154 0.16430 0.17053 Eigenvalues --- 0.19192 0.19460 0.20707 0.22059 0.22253 Eigenvalues --- 0.22813 0.22913 0.23107 0.23603 0.24012 Eigenvalues --- 0.24210 0.24621 0.24952 0.25001 0.25056 Eigenvalues --- 0.25183 0.25663 0.25821 0.26325 0.26405 Eigenvalues --- 0.29521 0.30048 0.30495 0.31405 0.32708 Eigenvalues --- 0.33743 0.34195 0.34821 0.34959 0.35003 Eigenvalues --- 0.35081 0.35178 0.35381 0.35846 0.35950 Eigenvalues --- 0.35983 0.35994 0.36034 0.36094 0.36182 Eigenvalues --- 0.36402 0.36488 0.36606 0.37142 0.38515 Eigenvalues --- 0.39175 0.40168 0.41449 0.42304 0.42917 Eigenvalues --- 0.43236 0.43917 0.46113 0.46362 0.46882 Eigenvalues --- 0.47234 0.47524 0.47643 0.47987 0.48375 Eigenvalues --- 0.48846 0.49405 0.50395 0.52332 0.52765 Eigenvalues --- 0.53525 0.53968 0.54548 0.55832 0.60181 Eigenvalues --- 0.63686 0.67378 1.28981 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.93089320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23084 0.76916 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001500 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.853344D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103191 6.706962 2 9 0 -1.697969 11.030856 3.033317 3 9 0 2.321142 9.169679 -0.074240 4 8 0 1.177309 8.315304 4.492340 5 7 0 1.079647 11.286666 4.980769 6 7 0 2.365449 11.070318 5.325506 7 7 0 2.158582 13.025055 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015012 12.028597 10 6 0 2.968308 12.140085 4.844114 11 6 0 0.977260 12.448358 4.315570 12 6 0 0.046916 10.313802 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262504 7.089584 3.487093 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170524 7.374865 8.072294 18 6 0 -0.877203 7.027844 7.795476 19 6 0 2.820724 4.525155 11.313074 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209366 6.270740 10.078594 22 6 0 0.686368 5.659835 10.934074 23 6 0 1.889804 5.153203 10.432560 24 6 0 2.181360 5.264837 9.070384 25 6 0 1.275699 5.875485 8.223216 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221333 9.171605 1.995010 28 6 0 1.317702 9.627940 0.693629 29 6 0 0.424063 10.533390 0.153381 30 6 0 -0.604301 11.000358 0.960182 31 6 0 -0.697943 10.542411 2.259042 32 1 0 4.029002 12.289436 4.960282 33 1 0 0.037495 12.824264 3.946802 34 1 0 0.991857 7.854066 5.328289 35 1 0 -2.085135 8.975081 4.125310 36 1 0 -2.727354 7.232237 8.982023 37 1 0 -1.127568 6.672529 10.482516 38 1 0 0.464494 5.577939 11.988014 39 1 0 3.110663 4.872299 8.683980 40 1 0 1.494892 5.956684 7.169173 41 1 0 1.937673 8.464721 2.381700 42 1 0 0.534552 10.864830 -0.868152 43 1 0 -1.328845 11.713576 0.596337 44 1 0 -0.907554 10.831521 5.209445 45 1 0 0.199140 9.921036 6.243299 46 1 0 -0.412083 6.452173 3.721663 47 1 0 -2.178033 6.518118 3.627609 48 1 0 -1.197671 7.387411 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382603 3.401935 5.619259 3.012821 0.000000 6 N 6.201970 4.665518 5.724653 3.113831 1.348680 7 N 7.487696 4.498758 5.767248 4.819057 2.185702 8 N 2.551101 5.225478 7.390729 2.793671 4.523556 9 N 9.328374 12.568329 13.214634 9.002578 10.430044 10 C 7.364379 5.126745 5.782071 4.237968 2.077026 11 C 6.297017 3.287907 5.641471 4.141667 1.342573 12 C 3.966839 2.903793 5.893332 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752974 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301184 17 C 1.711870 6.243466 9.474304 4.990840 5.951750 18 C 2.538386 6.275024 8.760668 4.097473 5.467120 19 C 8.171588 11.458495 12.308213 7.974237 9.425893 20 C 3.975442 7.546960 9.488467 4.771022 6.242612 21 C 4.688198 8.631951 10.857595 6.108138 7.266973 22 C 6.059624 9.846568 11.669382 6.984875 8.201082 23 C 6.749036 10.107805 11.256597 6.767034 8.246074 24 C 6.283987 9.205560 9.944419 5.592133 7.362142 25 C 4.971896 7.896557 8.988462 4.458905 6.311322 26 C 5.204110 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603000 29 C 7.740922 3.611721 2.347430 4.930907 4.929594 30 C 6.833825 2.344127 3.602726 4.781191 4.368384 31 C 5.531205 1.355778 4.055056 3.669359 3.334897 32 H 8.283865 6.172149 6.164097 4.913741 3.115231 33 H 6.208951 2.657555 5.894050 4.682681 2.125883 34 H 4.138776 4.753321 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132758 10.547838 6.047865 6.851400 37 H 4.410474 8.649331 11.383078 6.625207 7.512075 38 H 6.753045 10.705006 12.721860 8.011641 9.059219 39 H 7.106785 9.642653 9.787606 5.758645 7.680033 40 H 4.915172 7.283330 7.966998 3.581813 5.776699 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889394 43 H 7.269888 2.557583 4.499277 5.745250 5.020591 44 H 3.696821 2.323795 6.411203 3.345480 2.051443 45 H 3.624946 3.890335 6.706619 2.569250 2.057722 46 H 4.223797 4.805379 5.409643 2.567366 5.213725 47 H 3.538339 4.576948 6.401331 3.903326 5.931490 48 H 4.648434 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688059 0.000000 9 N 9.806973 12.012245 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862973 0.000000 11 C 2.201372 1.318656 5.760546 11.720538 2.082946 12 C 2.440303 3.587315 3.289161 9.910095 3.468032 13 C 3.198326 4.419679 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889046 3.133089 10.287443 6.726725 16 C 4.971773 6.463465 1.301534 8.865647 6.189099 17 C 6.463456 8.097446 2.300813 7.744383 7.715962 18 C 5.740831 7.617396 1.376349 6.843739 7.045105 19 C 8.882421 11.095662 6.465061 1.159412 9.992817 20 C 6.220462 8.289006 2.455742 5.377784 7.515793 21 C 7.228933 9.254530 3.729602 4.819513 8.482135 22 C 7.971742 10.079773 4.867796 3.501345 9.180878 23 C 7.830739 10.036692 5.070827 2.586423 9.011682 24 C 6.910977 9.155686 4.228669 3.501574 8.108618 25 C 6.047360 8.245403 2.849238 4.820629 7.316316 26 C 3.621375 4.165714 4.409969 11.310403 4.258623 27 C 4.000790 4.543348 5.167453 11.524439 4.470032 28 C 4.963115 4.962412 6.510139 12.848777 5.124636 29 C 5.550509 5.068367 7.178637 13.908677 5.572937 30 C 5.280186 4.722970 6.658394 13.740033 5.398836 31 C 4.366493 4.258735 5.336327 12.503065 4.761990 32 H 2.094528 2.144695 6.882988 10.891806 1.077439 33 H 3.224364 2.146997 6.088926 12.467828 3.140531 34 H 3.497290 5.417264 1.961385 8.143442 4.744548 35 H 5.063416 5.866764 3.314894 10.914416 6.005931 36 H 7.351028 8.954519 3.340553 7.705683 8.581948 37 H 7.624727 9.511797 4.075892 5.620153 8.857875 38 H 8.841316 10.899439 5.825718 3.483151 10.018291 39 H 7.088732 9.347384 4.861800 3.484095 8.221043 40 H 5.505109 7.690770 2.492031 5.632002 6.768405 41 H 3.954507 4.918841 4.919462 10.749422 4.542465 42 H 6.461874 5.754194 8.247112 14.916531 6.338724 43 H 6.035448 5.191749 7.413520 14.629839 6.057313 44 H 3.283754 3.899734 3.763643 10.633778 4.107080 45 H 2.618413 4.195357 2.695674 8.930902 3.814471 46 H 5.622655 7.074702 2.924636 9.531947 6.711131 47 H 6.651962 7.841417 3.442842 10.486326 7.718239 48 H 5.879927 6.795551 4.132812 11.228157 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644506 4.772236 3.903890 4.682943 18 C 6.703041 4.263520 4.238404 3.656516 4.326018 19 C 10.730358 8.835965 8.881194 8.881432 9.192118 20 C 7.544414 5.242686 5.249833 4.912717 5.438192 21 C 8.531325 6.309972 6.508873 6.131033 6.725139 22 C 9.485425 7.381128 7.567850 7.321310 7.829420 23 C 9.563974 7.548630 7.585052 7.508321 7.869315 24 C 8.698338 6.686791 6.541421 6.558243 6.809041 25 C 7.652544 5.486624 5.287229 5.200078 5.508845 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022646 3.635847 2.525830 3.555054 3.567992 28 C 4.603163 4.771014 3.793503 4.696193 4.572106 29 C 4.614862 5.106159 4.334260 5.072568 5.081136 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702335 4.709074 5.898125 34 H 4.704608 2.636448 1.919521 2.479562 3.009415 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918830 5.584706 5.821981 4.936895 5.688619 37 H 8.707567 6.489475 6.815475 6.306813 7.009142 38 H 10.311741 8.253903 8.534810 8.253651 8.805296 39 H 9.001727 7.131031 6.870039 7.025360 7.144829 40 H 7.110051 4.979911 4.552443 4.566403 4.737553 41 H 4.531183 3.894719 2.722396 3.780376 3.654316 42 H 5.438246 6.153161 5.413612 6.115855 6.037388 43 H 4.437422 5.042186 4.676268 5.095383 5.453639 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183626 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828127 7.187931 6.530312 10.534413 7.363124 28 C 6.071582 8.466922 7.874919 11.877293 8.739322 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426455 7.714713 32 H 7.059182 8.501280 7.732628 10.104551 8.038567 33 H 5.474153 7.182686 7.017653 11.440434 8.010797 34 H 2.470419 4.214244 3.203598 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102671 6.268741 9.801500 6.920578 42 H 7.580110 9.971403 9.579874 13.921219 10.586378 43 H 6.474587 8.684629 8.601609 13.555102 9.809005 44 H 3.044627 4.662560 4.599613 9.535438 5.744035 45 H 2.631743 3.929824 3.455189 7.854352 4.314528 46 H 2.745161 4.782412 4.140494 8.473131 5.014414 47 H 2.699094 4.526510 4.395805 9.382209 5.560867 48 H 3.427876 5.713620 5.374980 10.150558 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885104 6.674500 27 C 8.706679 9.619022 9.369453 8.139128 7.046837 28 C 10.083665 11.000507 10.733002 9.484334 8.412928 29 C 10.820410 11.834006 11.694286 10.505174 9.356474 30 C 10.279626 11.387078 11.407705 10.316563 9.085724 31 C 8.923636 10.050475 10.126519 9.085018 7.826036 32 H 8.965801 9.529481 9.243799 8.345760 7.704946 33 H 8.978223 10.028562 10.214758 9.380415 8.252660 34 H 5.149297 6.027670 5.844189 4.703435 3.517947 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286466 9.087148 8.705446 7.418701 6.423835 42 H 11.894971 12.899906 12.734421 11.525901 10.396915 43 H 10.990492 12.148156 12.253550 11.212370 9.951696 44 H 6.707965 7.877709 8.206670 7.445549 6.197717 45 H 5.310464 6.355989 6.568141 5.796705 4.630932 46 H 6.362750 7.338479 7.212637 6.061726 4.842019 47 H 6.749226 7.894674 8.044728 7.085112 5.784535 48 H 7.780709 8.868337 8.852757 7.736734 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138755 5.137774 5.713059 6.259840 6.255400 33 H 3.393767 4.307306 4.736935 4.448324 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256611 9.528869 9.938508 9.113508 37 H 8.326239 9.154259 10.513615 11.135745 10.472762 38 H 10.034510 10.646472 12.028865 12.830302 12.335235 39 H 8.101111 8.172877 9.469770 10.584748 10.536182 40 H 5.845694 6.097747 7.445951 8.444776 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360044 3.611743 4.716635 5.485263 5.324351 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795299 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717763 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388152 5.246158 0.000000 35 H 2.804243 7.004627 4.399276 3.488798 0.000000 36 H 7.763648 9.348690 8.016770 5.250616 5.199770 37 H 9.098686 9.414612 9.050788 5.696845 6.828817 38 H 10.984085 10.350793 10.832942 7.057677 8.936626 39 H 9.377392 8.350042 9.752895 4.963964 8.038072 40 H 7.067305 7.169705 7.724722 2.691089 5.585016 41 H 3.358320 5.064701 5.006580 3.154339 4.414026 42 H 3.376735 6.943438 5.222091 6.904325 5.947149 43 H 2.129379 6.934130 3.784987 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395414 3.255552 46 H 4.353277 7.438485 6.391897 2.552959 3.054030 47 H 4.500953 8.579710 6.691631 3.837352 2.508586 48 H 3.199574 7.595335 5.774866 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175925 8.844822 10.138295 7.348478 5.422749 42 H 10.993712 12.213750 13.900976 11.566763 9.466295 43 H 9.610305 11.099063 13.062634 11.485742 9.182455 44 H 5.522577 6.719441 8.685138 7.983156 5.777223 45 H 4.826450 5.503082 7.206570 6.318515 4.272271 46 H 5.800031 6.802176 8.358542 6.287315 3.970817 47 H 5.429684 6.936646 8.818347 7.499728 5.133056 48 H 6.718209 8.072417 9.857031 7.990516 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371528 6.436930 6.187931 4.651631 4.331887 47 H 4.720232 6.816443 6.074744 4.766735 4.906387 48 H 3.315816 5.104013 4.705298 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468561813 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070041613 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2898. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3462 23. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000132 0.000005684 0.000002206 2 9 0.000002903 0.000004291 0.000002002 3 9 -0.000002738 -0.000002419 -0.000001275 4 8 -0.000001074 -0.000001335 -0.000000646 5 7 0.000004771 -0.000001225 0.000000060 6 7 0.000004583 -0.000003726 -0.000000867 7 7 0.000007380 -0.000003060 -0.000000299 8 7 -0.000001451 0.000001270 0.000000281 9 7 -0.000003655 -0.000007446 -0.000003334 10 6 0.000006250 -0.000004734 -0.000001045 11 6 0.000006407 -0.000000959 0.000000442 12 6 0.000003143 0.000000580 0.000000611 13 6 0.000000254 0.000000774 0.000000313 14 6 -0.000001139 0.000003175 0.000001098 15 6 -0.000004046 0.000003392 0.000000812 16 6 -0.000000919 0.000003177 0.000001104 17 6 -0.000000272 0.000004039 0.000001519 18 6 -0.000001108 0.000001702 0.000000559 19 6 -0.000003160 -0.000005932 -0.000002621 20 6 -0.000001623 -0.000000245 -0.000000287 21 6 -0.000000872 -0.000000029 -0.000000123 22 6 -0.000001409 -0.000001865 -0.000000890 23 6 -0.000002692 -0.000003975 -0.000001885 24 6 -0.000003439 -0.000004217 -0.000002068 25 6 -0.000002917 -0.000002360 -0.000001266 26 6 0.000000169 0.000000855 0.000000335 27 6 -0.000001289 -0.000000847 -0.000000466 28 6 -0.000001342 -0.000000761 -0.000000424 29 6 -0.000000070 0.000001037 0.000000368 30 6 0.000001347 0.000002752 0.000001235 31 6 0.000001449 0.000002610 0.000001215 32 1 0.000006595 -0.000006695 -0.000001781 33 1 0.000006871 0.000000886 0.000001181 34 1 -0.000001325 -0.000001182 -0.000000618 35 1 -0.000000114 0.000004757 0.000001824 36 1 0.000000125 0.000004855 0.000001889 37 1 0.000000164 0.000001569 0.000000624 38 1 -0.000000785 -0.000001705 -0.000000747 39 1 -0.000004438 -0.000005850 -0.000002795 40 1 -0.000003518 -0.000002528 -0.000001404 41 1 -0.000002300 -0.000002258 -0.000001162 42 1 -0.000000183 0.000001056 0.000000377 43 1 0.000002421 0.000004161 0.000001897 44 1 0.000004078 0.000002345 0.000001404 45 1 0.000003133 0.000000074 0.000000412 46 1 -0.000005056 0.000001767 0.000000064 47 1 -0.000005000 0.000005044 0.000001336 48 1 -0.000004242 0.000003501 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007446 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000052 RMS 0.000000010 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 53 DE= 3.64D-11 DEPred=-1.85D-11 R=-1.96D+00 Trust test=-1.96D+00 RLast= 4.27D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00234 0.00295 0.00351 0.00689 Eigenvalues --- 0.00847 0.01135 0.01334 0.01684 0.01774 Eigenvalues --- 0.01829 0.01889 0.01943 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02240 Eigenvalues --- 0.02251 0.02257 0.02271 0.02273 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02557 Eigenvalues --- 0.02580 0.02655 0.03580 0.03821 0.04702 Eigenvalues --- 0.04832 0.04972 0.05387 0.05444 0.05607 Eigenvalues --- 0.05697 0.05955 0.05977 0.06554 0.06898 Eigenvalues --- 0.07507 0.08272 0.08466 0.09615 0.12741 Eigenvalues --- 0.15264 0.15517 0.15743 0.15896 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16016 Eigenvalues --- 0.16033 0.16076 0.16154 0.16420 0.17053 Eigenvalues --- 0.19197 0.19452 0.20735 0.22059 0.22262 Eigenvalues --- 0.22784 0.22901 0.23099 0.23599 0.24026 Eigenvalues --- 0.24237 0.24628 0.24953 0.24998 0.25063 Eigenvalues --- 0.25192 0.25671 0.25802 0.26270 0.26401 Eigenvalues --- 0.29472 0.30047 0.30460 0.31390 0.32691 Eigenvalues --- 0.33724 0.34216 0.34813 0.34955 0.35001 Eigenvalues --- 0.35076 0.35159 0.35381 0.35845 0.35949 Eigenvalues --- 0.35984 0.35995 0.36031 0.36090 0.36179 Eigenvalues --- 0.36404 0.36489 0.36602 0.37148 0.38515 Eigenvalues --- 0.39203 0.40159 0.41385 0.42311 0.42921 Eigenvalues --- 0.43241 0.43876 0.46112 0.46365 0.46865 Eigenvalues --- 0.47208 0.47489 0.47633 0.47997 0.48359 Eigenvalues --- 0.48847 0.49405 0.50397 0.52326 0.52752 Eigenvalues --- 0.53501 0.53942 0.54543 0.55852 0.60173 Eigenvalues --- 0.63671 0.67449 1.28939 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-1.65408786D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.97678970D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-8.366437D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103198 6.706964 2 9 0 -1.697972 11.030853 3.033314 3 9 0 2.321148 9.169682 -0.074237 4 8 0 1.177310 8.315307 4.492342 5 7 0 1.079642 11.286668 4.980770 6 7 0 2.365444 11.070323 5.325510 7 7 0 2.158575 13.025059 4.211879 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577040 4.015003 12.028593 10 6 0 2.968301 12.140091 4.844118 11 6 0 0.977254 12.448360 4.315569 12 6 0 0.046912 10.313802 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258129 8.319258 4.395880 15 6 0 -1.262499 7.089581 3.487093 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170521 7.374872 8.072296 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525148 11.313071 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209359 6.270752 10.078596 22 6 0 0.686375 5.659845 10.934075 23 6 0 1.889803 5.153199 10.432558 24 6 0 2.181352 5.264821 9.070379 25 6 0 1.275692 5.875470 8.223212 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221336 9.171607 1.995012 28 6 0 1.317706 9.627942 0.693631 29 6 0 0.424065 10.533389 0.153381 30 6 0 -0.604301 11.000356 0.960181 31 6 0 -0.697943 10.542409 2.259041 32 1 0 4.028995 12.289445 4.960289 33 1 0 0.037489 12.824263 3.946799 34 1 0 0.991858 7.854068 5.328290 35 1 0 -2.085134 8.975077 4.125308 36 1 0 -2.727349 7.232247 8.982026 37 1 0 -1.127554 6.672553 10.482520 38 1 0 0.464506 5.577959 11.988017 39 1 0 3.110650 4.872271 8.683973 40 1 0 1.494879 5.956660 7.169168 41 1 0 1.937677 8.464724 2.381703 42 1 0 0.534555 10.864829 -0.868152 43 1 0 -1.328846 11.713573 0.596334 44 1 0 -0.907558 10.831520 5.209443 45 1 0 0.199136 9.921037 6.243299 46 1 0 -0.412078 6.452172 3.721666 47 1 0 -2.178028 6.518114 3.627608 48 1 0 -1.197665 7.387407 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382595 3.401936 5.619258 3.012821 0.000000 6 N 6.201961 4.665519 5.724655 3.113831 1.348680 7 N 7.487688 4.498759 5.767248 4.819057 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523558 9 N 9.328373 12.568331 13.214632 9.002578 10.430049 10 C 7.364371 5.126746 5.782072 4.237968 2.077026 11 C 6.297009 3.287908 5.641470 4.141666 1.342573 12 C 3.966832 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752979 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243463 9.474304 4.990838 5.951743 18 C 2.538386 6.275023 8.760668 4.097471 5.467118 19 C 8.171588 11.458497 12.308211 7.974237 9.425898 20 C 3.975442 7.546960 9.488466 4.771021 6.242612 21 C 4.688198 8.631948 10.857591 6.108133 7.266964 22 C 6.059624 9.846566 11.669378 6.984871 8.201076 23 C 6.749036 10.107806 11.256595 6.767033 8.246078 24 C 6.283986 9.205565 9.944421 5.592137 7.362155 25 C 4.971895 7.896561 8.988463 4.458910 6.311334 26 C 5.204108 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930907 4.929594 30 C 6.833823 2.344127 3.602726 4.781191 4.368384 31 C 5.531202 1.355778 4.055056 3.669359 3.334898 32 H 8.283857 6.172150 6.164100 4.913742 3.115231 33 H 6.208943 2.657555 5.894047 4.682680 2.125883 34 H 4.138775 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132755 10.547838 6.047863 6.851392 37 H 4.410474 8.649324 11.383072 6.625200 7.512059 38 H 6.753045 10.705001 12.721854 8.011636 9.059209 39 H 7.106785 9.642661 9.787610 5.758652 7.680052 40 H 4.915171 7.283338 7.967003 3.581824 5.776720 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889394 43 H 7.269886 2.557583 4.499277 5.745250 5.020591 44 H 3.696812 2.323796 6.411203 3.345480 2.051443 45 H 3.624937 3.890335 6.706618 2.569250 2.057722 46 H 4.223801 4.805379 5.409646 2.567366 5.213725 47 H 3.538347 4.576947 6.401332 3.903327 5.931490 48 H 4.648438 3.724851 4.678740 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688061 0.000000 9 N 9.806979 12.012251 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862979 0.000000 11 C 2.201372 1.318656 5.760548 11.720544 2.082946 12 C 2.440303 3.587314 3.289163 9.910099 3.468032 13 C 3.198327 4.419679 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463264 10.008185 5.715102 15 C 5.691050 6.889047 3.133086 10.287439 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463449 8.097438 2.300813 7.744383 7.715954 18 C 5.740828 7.617393 1.376349 6.843739 7.045102 19 C 8.882425 11.095668 6.465061 1.159412 9.992822 20 C 6.220462 8.289007 2.455742 5.377784 7.515793 21 C 7.228922 9.254520 3.729601 4.819513 8.482124 22 C 7.971735 10.079766 4.867796 3.501345 9.180869 23 C 7.830742 10.036696 5.070826 2.586424 9.011686 24 C 6.910991 9.155700 4.228669 3.501574 8.108633 25 C 6.047374 8.245417 2.849238 4.820629 7.316330 26 C 3.621376 4.165715 4.409970 11.310403 4.258624 27 C 4.000791 4.543349 5.167453 11.524438 4.470033 28 C 4.963116 4.962412 6.510139 12.848776 5.124637 29 C 5.550511 5.068368 7.178638 13.908676 5.572939 30 C 5.280188 4.722970 6.658394 13.740034 5.398838 31 C 4.366494 4.258736 5.336327 12.503067 4.761992 32 H 2.094528 2.144695 6.882990 10.891813 1.077439 33 H 3.224364 2.146997 6.088928 12.467834 3.140531 34 H 3.497291 5.417264 1.961385 8.143442 4.744549 35 H 5.063416 5.866764 3.314894 10.914416 6.005931 36 H 7.351019 8.954509 3.340553 7.705683 8.581937 37 H 7.624707 9.511778 4.075890 5.620153 8.857854 38 H 8.841302 10.899426 5.825717 3.483151 10.018276 39 H 7.088756 9.347408 4.861800 3.484095 8.221069 40 H 5.505134 7.690794 2.492032 5.632002 6.768430 41 H 3.954508 4.918841 4.919462 10.749420 4.542466 42 H 6.461876 5.754194 8.247112 14.916531 6.338726 43 H 6.035450 5.191750 7.413520 14.629841 6.057315 44 H 3.283754 3.899734 3.763645 10.633782 4.107080 45 H 2.618412 4.195357 2.695676 8.930908 3.814470 46 H 5.622656 7.074702 2.924632 9.531941 6.711132 47 H 6.651963 7.841418 3.442839 10.486321 7.718240 48 H 5.879928 6.795551 4.132810 11.228151 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054202 4.644500 4.772234 3.903890 4.682945 18 C 6.703039 4.263519 4.238403 3.656516 4.326018 19 C 10.730363 8.835969 8.881195 8.881431 9.192113 20 C 7.544414 5.242687 5.249833 4.912717 5.438189 21 C 8.531317 6.309966 6.508869 6.131032 6.725139 22 C 9.485419 7.381124 7.567847 7.321309 7.829419 23 C 9.563978 7.548633 7.585052 7.508321 7.869311 24 C 8.698351 6.686801 6.541425 6.558243 6.809034 25 C 7.652556 5.486633 5.287234 5.200078 5.508838 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022646 3.635847 2.525830 3.555055 3.567993 28 C 4.603162 4.771013 3.793503 4.696193 4.572107 29 C 4.614861 5.106158 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406791 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702335 4.709073 5.898125 34 H 4.704608 2.636449 1.919521 2.479562 3.009414 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918822 5.584700 5.821978 4.936895 5.688622 37 H 8.707551 6.489462 6.815468 6.306811 7.009145 38 H 10.311730 8.253895 8.534806 8.253649 8.805297 39 H 9.001748 7.131046 6.870046 7.025360 7.144820 40 H 7.110072 4.979928 4.552453 4.566404 4.737543 41 H 4.531182 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153161 5.413612 6.115855 6.037389 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530311 10.534412 7.363123 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522917 8.911640 8.507864 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782014 6.560214 11.426456 7.714713 32 H 7.059181 8.501271 7.732625 10.104557 8.038567 33 H 5.474152 7.182680 7.017652 11.440440 8.010798 34 H 2.470419 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801498 6.920577 42 H 7.580111 9.971402 9.579873 13.921218 10.586378 43 H 6.474587 8.684627 8.601609 13.555103 9.809004 44 H 3.044626 4.662554 4.599611 9.535442 5.744035 45 H 2.631742 3.929817 3.455187 7.854357 4.314529 46 H 2.745161 4.782414 4.140492 8.473125 5.014410 47 H 2.699095 4.526515 4.395805 9.382204 5.560866 48 H 3.427876 5.713622 5.374979 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999618 7.885107 6.674504 27 C 8.706675 9.619018 9.369452 8.139130 7.046840 28 C 10.083661 11.000504 10.733001 9.484336 8.412931 29 C 10.820406 11.834002 11.694285 10.505176 9.356476 30 C 10.279622 11.387075 11.407705 10.316567 9.085728 31 C 8.923632 10.050472 10.126520 9.085021 7.826040 32 H 8.965789 9.529472 9.243802 8.345776 7.704960 33 H 8.978217 10.028558 10.214762 9.380426 8.252671 34 H 5.149293 6.027666 5.844189 4.703438 3.517951 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705444 7.418703 6.423838 42 H 11.894967 12.899903 12.734420 11.525903 10.396917 43 H 10.990488 12.148153 12.253550 11.212374 9.951699 44 H 6.707960 7.877706 8.206673 7.445558 6.197726 45 H 5.310457 6.355985 6.568145 5.796716 4.630944 46 H 6.362749 7.338476 7.212632 6.061717 4.842011 47 H 6.749229 7.894675 8.044724 7.085104 5.784527 48 H 7.780709 8.868335 8.852753 7.736727 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138757 5.137776 5.713061 6.259842 6.255402 33 H 3.393765 4.307304 4.736933 4.448322 3.557868 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234991 8.256609 9.528868 9.938507 9.113506 37 H 8.326232 9.154253 10.513609 11.135739 10.472756 38 H 10.034505 10.646466 12.028860 12.830297 12.335230 39 H 8.101117 8.172882 9.469774 10.584753 10.536188 40 H 5.845702 6.097753 7.445957 8.444783 8.270244 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416209 5.388154 5.246158 0.000000 35 H 2.804243 7.004628 4.399276 3.488798 0.000000 36 H 7.763646 9.348679 8.016763 5.250614 5.199770 37 H 9.098679 9.414590 9.050774 5.696838 6.828815 38 H 10.984081 10.350777 10.832933 7.057672 8.936625 39 H 9.377398 8.350069 9.752913 4.963970 8.038073 40 H 7.067313 7.169732 7.724740 2.691099 5.585017 41 H 3.358320 5.064703 5.006578 3.154339 4.414026 42 H 3.376735 6.943441 5.222089 6.904325 5.947149 43 H 2.129379 6.934133 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682231 3.705234 2.395414 3.255552 46 H 4.353278 7.438486 6.391897 2.552957 3.054030 47 H 4.500953 8.579711 6.691630 3.837352 2.508586 48 H 3.199574 7.595336 5.774865 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844815 10.138290 7.348483 5.422755 42 H 10.993711 12.213744 13.900971 11.566768 9.466301 43 H 9.610303 11.099057 13.062630 11.485749 9.182462 44 H 5.522570 6.719429 8.685132 7.983169 5.777238 45 H 4.826441 5.503067 7.206562 6.318532 4.272291 46 H 5.800034 6.802178 8.358541 6.287303 3.970804 47 H 5.429690 6.936653 8.818351 7.499715 5.133042 48 H 6.718212 8.072419 9.857030 7.990507 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371530 6.436932 6.187932 4.651631 4.331887 47 H 4.720233 6.816444 6.074744 4.766735 4.906387 48 H 3.315816 5.104014 4.705299 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469205326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070685113 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2552. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 3528 3338. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000223 0.000005632 0.000002178 2 9 0.000002972 0.000004265 0.000001956 3 9 -0.000002670 -0.000002454 -0.000001343 4 8 -0.000001082 -0.000001347 -0.000000650 5 7 0.000004721 -0.000001124 0.000000007 6 7 0.000004456 -0.000003766 -0.000000891 7 7 0.000007363 -0.000003007 -0.000000333 8 7 -0.000001415 0.000001310 0.000000186 9 7 -0.000003668 -0.000007430 -0.000003344 10 6 0.000006350 -0.000004690 -0.000001047 11 6 0.000006371 -0.000001160 0.000000559 12 6 0.000003169 0.000000629 0.000000615 13 6 0.000000207 0.000000864 0.000000203 14 6 -0.000001109 0.000003198 0.000001134 15 6 -0.000004050 0.000003387 0.000000799 16 6 -0.000001039 0.000003258 0.000001028 17 6 -0.000000268 0.000004031 0.000001485 18 6 -0.000001164 0.000001657 0.000000783 19 6 -0.000003042 -0.000006013 -0.000002518 20 6 -0.000001623 -0.000000245 -0.000000297 21 6 -0.000000860 -0.000000051 -0.000000141 22 6 -0.000001518 -0.000001845 -0.000000871 23 6 -0.000002758 -0.000003934 -0.000001916 24 6 -0.000003388 -0.000004190 -0.000002152 25 6 -0.000002944 -0.000002329 -0.000001260 26 6 0.000000140 0.000000908 0.000000246 27 6 -0.000001442 -0.000000801 -0.000000307 28 6 -0.000001334 -0.000000787 -0.000000375 29 6 -0.000000087 0.000001072 0.000000307 30 6 0.000001266 0.000002765 0.000001377 31 6 0.000001569 0.000002479 0.000001290 32 1 0.000006614 -0.000006698 -0.000001787 33 1 0.000006922 0.000000897 0.000001202 34 1 -0.000001303 -0.000001195 -0.000000609 35 1 -0.000000089 0.000004721 0.000001840 36 1 0.000000127 0.000004848 0.000001884 37 1 0.000000157 0.000001532 0.000000618 38 1 -0.000000785 -0.000001736 -0.000000753 39 1 -0.000004410 -0.000005831 -0.000002786 40 1 -0.000003495 -0.000002506 -0.000001415 41 1 -0.000002294 -0.000002264 -0.000001186 42 1 -0.000000177 0.000001063 0.000000345 43 1 0.000002425 0.000004174 0.000001875 44 1 0.000004141 0.000002321 0.000001417 45 1 0.000003127 0.000000090 0.000000397 46 1 -0.000005063 0.000001769 0.000000058 47 1 -0.000004998 0.000005039 0.000001334 48 1 -0.000004246 0.000003492 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000056 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 54 Trust test= 0.00D+00 RLast= 2.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00153 0.00237 0.00319 0.00381 0.00688 Eigenvalues --- 0.00845 0.01141 0.01339 0.01684 0.01779 Eigenvalues --- 0.01830 0.01892 0.01943 0.02112 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02241 Eigenvalues --- 0.02251 0.02257 0.02271 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02565 Eigenvalues --- 0.02584 0.02656 0.03582 0.03847 0.04704 Eigenvalues --- 0.04840 0.04975 0.05385 0.05445 0.05607 Eigenvalues --- 0.05697 0.05965 0.05969 0.06562 0.06933 Eigenvalues --- 0.07535 0.08318 0.08489 0.09612 0.12750 Eigenvalues --- 0.15271 0.15568 0.15755 0.15894 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16019 Eigenvalues --- 0.16038 0.16077 0.16154 0.16423 0.17059 Eigenvalues --- 0.19199 0.19463 0.20718 0.22059 0.22250 Eigenvalues --- 0.22813 0.22899 0.23106 0.23604 0.24014 Eigenvalues --- 0.24211 0.24627 0.24956 0.25001 0.25066 Eigenvalues --- 0.25189 0.25664 0.25820 0.26363 0.26408 Eigenvalues --- 0.29513 0.30050 0.30450 0.31376 0.32677 Eigenvalues --- 0.33742 0.34191 0.34818 0.34958 0.35000 Eigenvalues --- 0.35080 0.35174 0.35382 0.35847 0.35950 Eigenvalues --- 0.35984 0.35996 0.36031 0.36094 0.36186 Eigenvalues --- 0.36405 0.36489 0.36604 0.37159 0.38521 Eigenvalues --- 0.39207 0.40190 0.41441 0.42303 0.42924 Eigenvalues --- 0.43233 0.43825 0.46114 0.46362 0.46860 Eigenvalues --- 0.47215 0.47479 0.47633 0.47990 0.48400 Eigenvalues --- 0.48849 0.49422 0.50400 0.52310 0.52729 Eigenvalues --- 0.53514 0.53946 0.54559 0.55834 0.60178 Eigenvalues --- 0.63658 0.67381 1.28997 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-5.58455638D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.52899210D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006050 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00002 -0.00002 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00002 -0.00002 1.24370 D6 -0.85110 -0.00000 0.00000 -0.00002 -0.00002 -0.85112 D7 -2.93436 0.00000 0.00000 -0.00002 -0.00002 -2.93438 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 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D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-3.333099D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902604 8.103142 6.706944 2 9 0 -1.697947 11.030879 3.033346 3 9 0 2.321110 9.169669 -0.074262 4 8 0 1.177303 8.315274 4.492321 5 7 0 1.079678 11.286646 4.980760 6 7 0 2.365491 11.070274 5.325442 7 7 0 2.158602 13.025043 4.211871 8 7 0 -0.480507 7.326309 6.511779 9 7 0 3.577051 4.015077 12.028634 10 6 0 2.968343 12.140048 4.844054 11 6 0 0.977277 12.448356 4.315595 12 6 0 0.046946 10.313785 5.240861 13 6 0 0.063487 9.133597 4.239502 14 6 0 -1.258134 8.319266 4.395883 15 6 0 -1.262532 7.089597 3.487085 16 6 0 -1.427901 7.895377 5.824323 17 6 0 -2.170546 7.374816 8.072276 18 6 0 -0.877212 7.027829 7.795473 19 6 0 2.820730 4.525206 11.313103 20 6 0 0.069093 6.385312 8.712492 21 6 0 -0.209409 6.270679 10.078585 22 6 0 0.686328 5.659790 10.934073 23 6 0 1.889806 5.153235 10.432580 24 6 0 2.181398 5.264929 9.070417 25 6 0 1.275733 5.875559 8.223240 26 6 0 0.192754 9.629652 2.811895 27 6 0 1.221319 9.171594 1.994998 28 6 0 1.317683 9.627939 0.693620 29 6 0 0.424052 10.533406 0.153387 30 6 0 -0.604297 11.000383 0.960201 31 6 0 -0.697934 10.542426 2.259058 32 1 0 4.029044 12.289384 4.960185 33 1 0 0.037503 12.824282 3.946873 34 1 0 0.991857 7.854045 5.328277 35 1 0 -2.085133 8.975100 4.125323 36 1 0 -2.727385 7.232167 8.981996 37 1 0 -1.127644 6.672407 10.482492 38 1 0 0.464425 5.577847 11.988003 39 1 0 3.110733 4.872450 8.684028 40 1 0 1.494955 5.956804 7.169208 41 1 0 1.937652 8.464696 2.381675 42 1 0 0.534537 10.864853 -0.868144 43 1 0 -1.328834 11.713615 0.596368 44 1 0 -0.907520 10.831511 5.209469 45 1 0 0.199184 9.921013 6.243300 46 1 0 -0.412117 6.452173 3.721643 47 1 0 -2.178068 6.518142 3.627605 48 1 0 -1.197706 7.387432 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849553 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647063 4.215469 4.784555 0.000000 5 N 5.382655 3.401917 5.619252 3.012831 0.000000 6 N 6.202036 4.665489 5.724603 3.113825 1.348680 7 N 7.487744 4.498732 5.767257 4.819079 2.185702 8 N 2.551100 5.225465 7.390735 2.793670 4.523545 9 N 9.328375 12.568304 13.214662 9.002582 10.430009 10 C 7.364441 5.126712 5.782032 4.237975 2.077026 11 C 6.297056 3.287892 5.641500 4.141692 1.342573 12 C 3.966887 2.903790 5.893331 2.414967 1.442444 13 C 3.993470 2.856071 4.868955 1.405047 2.493536 14 C 2.844643 3.066396 5.789333 2.437349 3.822668 15 C 3.752945 3.991136 5.463734 2.909567 5.033113 16 C 1.731166 4.206405 7.104380 2.955948 4.301192 17 C 1.711870 6.243473 9.474311 4.990855 5.951793 18 C 2.538386 6.275019 8.760678 4.097482 5.467133 19 C 8.171590 11.458473 12.308239 7.974242 9.425863 20 C 3.975443 7.546948 9.488481 4.771030 6.242610 21 C 4.688196 8.631954 10.857623 6.108166 7.267014 22 C 6.059622 9.846565 11.669413 6.984899 8.201107 23 C 6.749037 10.107785 11.256619 6.767039 8.246051 24 C 6.283990 9.205526 9.944428 5.592116 7.362075 25 C 4.971899 7.896524 8.988466 4.458885 6.311258 26 C 5.204121 2.363732 3.615437 2.349629 2.869884 27 C 6.352225 3.613478 2.343370 2.640425 3.661732 28 C 7.503059 4.066520 1.344068 4.021558 4.602991 29 C 7.740926 3.611721 2.347431 4.930907 4.929579 30 C 6.833833 2.344127 3.602727 4.781190 4.368365 31 C 5.531217 1.355778 4.055056 3.669358 3.334881 32 H 8.283932 6.172112 6.164034 4.913743 3.115231 33 H 6.208976 2.657558 5.894115 4.682714 2.125883 34 H 4.138792 4.753317 5.717097 0.972596 3.451264 35 H 2.844880 2.359778 6.090102 3.348663 4.011364 36 H 2.442368 7.132769 10.547844 6.047883 6.851453 37 H 4.410470 8.649352 11.383114 6.625250 7.512159 38 H 6.753042 10.705012 12.721898 8.011675 9.059269 39 H 7.106789 9.642606 9.787606 5.758610 7.679927 40 H 4.915179 7.283283 7.966987 3.581760 5.776588 41 H 6.501288 4.497505 2.583729 2.248396 3.931254 42 H 8.764871 4.498131 2.587613 5.970602 5.889378 43 H 7.269897 2.557584 4.499278 5.745250 5.020570 44 H 3.696862 2.323797 6.411208 3.345480 2.051441 45 H 3.625012 3.890335 6.706614 2.569249 2.057724 46 H 4.223771 4.805377 5.409640 2.567362 5.213727 47 H 3.538292 4.576948 6.401329 3.903323 5.931489 48 H 4.648407 3.724849 4.678738 3.271836 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688051 0.000000 9 N 9.806960 12.012212 7.606820 0.000000 10 C 1.318931 1.355931 6.152068 10.862958 0.000000 11 C 2.201372 1.318656 5.760531 11.720494 2.082946 12 C 2.440303 3.587315 3.289142 9.910057 3.468032 13 C 3.198313 4.419685 2.953889 9.960670 4.224028 14 C 4.643575 5.818271 2.463267 10.008194 5.715097 15 C 5.691037 6.889049 3.133108 10.287482 6.726717 16 C 4.971788 6.463472 1.301534 8.865650 6.189113 17 C 6.463524 8.097488 2.300813 7.744384 7.716025 18 C 5.740866 7.617411 1.376349 6.843740 7.045137 19 C 8.882413 11.095636 6.465064 1.159412 9.992808 20 C 6.220485 8.289009 2.455743 5.377785 7.515814 21 C 7.229011 9.254579 3.729606 4.819513 8.482212 22 C 7.971805 10.079808 4.867800 3.501346 9.180940 23 C 7.830739 10.036673 5.070829 2.586424 9.011682 24 C 6.910916 9.155618 4.228670 3.501575 8.108556 25 C 6.047303 8.245341 2.849237 4.820630 7.316259 26 C 3.621339 4.165714 4.409966 11.310401 4.258596 27 C 4.000747 4.543357 5.167455 11.524452 4.470003 28 C 4.963064 4.962414 6.510142 12.848793 5.124594 29 C 5.550456 5.068354 7.178638 13.908684 5.572886 30 C 5.280138 4.722946 6.658390 13.740028 5.398787 31 C 4.366453 4.258716 5.336320 12.503055 4.761951 32 H 2.094528 2.144695 6.882993 10.891805 1.077439 33 H 3.224364 2.146996 6.088906 12.467772 3.140531 34 H 3.497285 5.417275 1.961387 8.143444 4.744553 35 H 5.063407 5.866755 3.314892 10.914416 6.005921 36 H 7.351111 8.954573 3.340553 7.705684 8.582026 37 H 7.624854 9.511892 4.075897 5.620152 8.858002 38 H 8.841409 10.899503 5.825723 3.483151 10.018387 39 H 7.088618 9.347272 4.861799 3.484096 8.220928 40 H 5.504987 7.690661 2.492029 5.632002 6.768288 41 H 3.954472 4.918862 4.919468 10.749444 4.542449 42 H 6.461819 5.754178 8.247113 14.916541 6.338670 43 H 6.035401 5.191716 7.413514 14.629829 6.057260 44 H 3.283757 3.899729 3.763614 10.633727 4.107080 45 H 2.618425 4.195357 2.695654 8.930854 3.814478 46 H 5.622645 7.074711 2.924662 9.531999 6.711127 47 H 6.651954 7.841418 3.442863 10.486372 7.718232 48 H 5.879905 6.795550 4.132829 11.228198 6.761112 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439248 1.547849 0.000000 14 C 4.696051 2.528899 1.560216 0.000000 15 C 5.866811 3.896903 2.549980 1.529058 0.000000 16 C 5.365702 2.892110 2.503814 1.499648 2.477763 17 C 7.054237 4.644538 4.772251 3.903889 4.682928 18 C 6.703044 4.263522 4.238408 3.656518 4.326025 19 C 10.730319 8.835930 8.881188 8.881439 9.192154 20 C 7.544403 5.242673 5.249833 4.912721 5.438209 21 C 8.531353 6.309993 6.508891 6.131039 6.725144 22 C 9.485438 7.381135 7.567863 7.321317 7.829434 23 C 9.563942 7.548599 7.585047 7.508328 7.869347 24 C 8.698267 6.686728 6.541397 6.558248 6.809086 25 C 7.652479 5.486562 5.287204 5.200082 5.508888 26 C 3.289633 2.527681 1.516852 2.516189 3.004267 27 C 4.022673 3.635846 2.525830 3.555053 3.567990 28 C 4.603187 4.771012 3.793502 4.696191 4.572105 29 C 4.614875 5.106156 4.334260 5.072567 5.081135 30 C 3.982044 4.384014 3.832054 4.406790 4.702410 31 C 3.266228 3.081926 2.546904 3.134053 3.707944 32 H 3.123147 4.454085 5.118985 6.635851 7.563635 33 H 1.077243 2.824373 3.702358 4.709082 5.898144 34 H 4.704618 2.636441 1.919519 2.479567 3.009425 35 H 4.634444 2.753591 2.157481 1.089609 2.153866 36 H 7.918867 5.584745 5.821997 4.936893 5.688599 37 H 8.707635 6.489530 6.815510 6.306820 7.009134 38 H 10.311777 8.253928 8.534833 8.253658 8.805303 39 H 9.001622 7.130941 6.870000 7.025363 7.144887 40 H 7.109947 4.979813 4.552394 4.566406 4.737614 41 H 4.531215 3.894719 2.722396 3.780374 3.654313 42 H 5.438259 6.153159 5.413611 6.115854 6.037387 43 H 4.437414 5.042183 4.676267 5.095382 5.453639 44 H 2.639254 1.086292 2.183255 2.663875 4.134557 45 H 3.272451 1.087350 2.157230 2.846457 4.213105 46 H 6.183640 4.175022 2.772077 2.157865 1.088362 47 H 6.752553 4.686170 3.498513 2.163464 1.088353 48 H 5.818371 4.236235 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715933 6.598187 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218374 0.000000 21 C 4.714140 3.015038 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195470 4.257326 1.427012 2.791363 24 C 5.521179 4.938352 3.753451 2.446544 2.417685 25 C 4.140544 3.761303 2.479089 3.709140 1.398283 26 C 3.835225 6.192018 5.722793 10.258273 6.734841 27 C 4.828128 7.187939 6.530319 10.534426 7.363133 28 C 6.071583 8.466928 7.874926 11.877308 8.739332 29 C 6.522917 8.911646 8.507869 12.898907 9.517929 30 C 5.829156 8.135077 7.910538 12.682323 9.047119 31 C 4.500093 6.782024 6.560215 11.426446 7.714710 32 H 7.059198 8.501353 7.732669 10.104556 8.038600 33 H 5.474151 7.182695 7.017642 11.440383 8.010772 34 H 2.470425 4.214261 3.203609 7.088307 3.802840 35 H 2.117630 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825386 2.718485 2.721968 4.570563 2.155807 38 H 6.851481 5.050256 4.634624 2.667530 3.396653 39 H 6.157532 5.876052 4.619404 2.667717 3.397224 40 H 3.756311 4.032641 2.677029 4.580286 2.144395 41 H 4.847978 7.102680 6.268752 9.801521 6.920592 42 H 7.580110 9.971407 9.579878 13.921228 10.586384 43 H 6.474586 8.684633 8.601608 13.555092 9.809000 44 H 3.044622 4.662579 4.599601 9.535391 5.744008 45 H 2.631758 3.929873 3.455197 7.854308 4.314513 46 H 2.745163 4.782401 4.140506 8.473180 5.014441 47 H 2.699092 4.526483 4.395808 9.382252 5.560886 48 H 3.427876 5.713606 5.374986 10.150596 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015561 9.053905 8.999618 7.885087 6.674482 27 C 8.706703 9.619046 9.369465 8.139123 7.046830 28 C 10.083689 11.000531 10.733016 9.484333 8.412924 29 C 10.820429 11.834024 11.694292 10.505167 9.356465 30 C 10.279638 11.387088 11.407701 10.316546 9.085707 31 C 8.923647 10.050483 10.126511 9.084995 7.826013 32 H 8.965898 9.529565 9.243812 8.345704 7.704895 33 H 8.978228 10.028553 10.214713 9.380341 8.252592 34 H 5.149323 6.027691 5.844193 4.703418 3.517927 35 H 6.802468 8.064202 8.377844 7.511498 6.139666 36 H 2.909840 4.235140 5.267314 5.289044 4.294304 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286495 9.087179 8.705465 7.418705 6.423834 42 H 11.894990 12.899925 12.734430 11.525897 10.396908 43 H 10.990501 12.148161 12.253542 11.212349 9.951675 44 H 6.707968 7.877699 8.206627 7.445479 6.197650 45 H 5.310490 6.355996 6.568103 5.796627 4.630856 46 H 6.362763 7.338502 7.212681 6.061786 4.842076 47 H 6.749222 7.894683 8.044765 7.085173 5.784593 48 H 7.780717 8.868353 8.852790 7.736779 6.467231 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390004 2.373276 2.711014 2.385956 1.380406 32 H 5.138719 5.137730 5.712997 6.259770 6.255337 33 H 3.393809 4.307362 4.736995 4.448378 3.557910 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938212 4.876673 4.949808 4.038891 36 H 7.235004 8.256620 9.528876 9.938515 9.113514 37 H 8.326272 9.154295 10.513649 11.135775 10.472788 38 H 10.034534 10.646504 12.028897 12.830328 12.335253 39 H 8.101081 8.172860 9.469758 10.584730 10.536153 40 H 5.845658 6.097721 7.445931 8.444753 8.270206 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236976 4.263419 45 H 3.443758 4.433335 5.668851 6.124755 5.451766 46 H 3.360041 3.611739 4.716632 5.485261 5.324350 47 H 3.995957 4.611078 5.522624 5.913000 5.448145 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717715 0.000000 33 H 2.931970 4.152748 0.000000 34 H 4.416208 5.388155 5.246172 0.000000 35 H 2.804242 7.004615 4.399276 3.488800 0.000000 36 H 7.763658 9.348783 8.016784 5.250634 5.199767 37 H 9.098712 9.414762 9.050826 5.696885 6.828820 38 H 10.984101 10.350916 10.832952 7.057706 8.936627 39 H 9.377356 8.349923 9.752795 4.963931 8.038069 40 H 7.067267 7.169586 7.724627 2.691033 5.585014 41 H 3.358320 5.064669 5.006635 3.154343 4.414024 42 H 3.376735 6.943362 5.222145 6.904328 5.947146 43 H 2.129379 6.934065 3.785015 6.532445 4.530449 44 H 2.971939 5.153367 2.541329 3.533702 2.451206 45 H 4.130999 4.682242 3.705224 2.395403 3.255562 46 H 4.353276 7.438476 6.391921 2.552971 3.054029 47 H 4.500953 8.579699 6.691643 3.837362 2.508586 48 H 3.199574 7.595309 5.774892 3.652649 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304020 4.943496 4.291477 0.000000 40 H 4.768743 4.285787 4.942306 2.466017 0.000000 41 H 8.175936 8.844861 10.138334 7.348469 5.422727 42 H 10.993717 12.213779 13.901002 11.566749 9.466276 43 H 9.610311 11.099086 13.062647 11.485710 9.182422 44 H 5.522603 6.719477 8.685144 7.983065 5.777130 45 H 4.826506 5.503151 7.206598 6.318407 4.272153 46 H 5.800015 6.802174 8.358557 6.287390 3.970897 47 H 5.429649 6.936618 8.818343 7.499809 5.133142 48 H 6.718190 8.072412 9.857041 7.990573 5.625169 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246441 4.715540 0.000000 45 H 4.478311 7.181639 6.118504 1.767089 0.000000 46 H 3.371524 6.436928 6.187930 4.651629 4.331893 47 H 4.720229 6.816442 6.074746 4.766733 4.906396 48 H 3.315813 5.104012 4.705299 4.427657 4.776960 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704138 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468339749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069819541 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 -0.000025 0.000028 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 933. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000030 0.000005745 0.000002276 2 9 0.000002768 0.000004397 0.000002092 3 9 -0.000002879 -0.000002353 -0.000001170 4 8 -0.000000976 -0.000001352 -0.000000497 5 7 0.000004644 -0.000001416 0.000000284 6 7 0.000004828 -0.000003707 -0.000000842 7 7 0.000007381 -0.000003202 -0.000000179 8 7 -0.000001432 0.000001254 0.000000358 9 7 -0.000003651 -0.000007463 -0.000003356 10 6 0.000006097 -0.000004713 -0.000001079 11 6 0.000006573 -0.000000744 0.000000067 12 6 0.000003139 0.000000522 0.000000599 13 6 0.000000229 0.000000798 0.000000471 14 6 -0.000001033 0.000003240 0.000001103 15 6 -0.000004099 0.000003390 0.000000861 16 6 -0.000000900 0.000002940 0.000001259 17 6 -0.000000292 0.000004105 0.000001578 18 6 -0.000001103 0.000001691 0.000000249 19 6 -0.000003397 -0.000005768 -0.000002793 20 6 -0.000001624 -0.000000213 -0.000000279 21 6 -0.000000872 -0.000000074 -0.000000060 22 6 -0.000001250 -0.000001886 -0.000000973 23 6 -0.000002567 -0.000004050 -0.000001806 24 6 -0.000003594 -0.000004218 -0.000001951 25 6 -0.000002773 -0.000002413 -0.000001264 26 6 0.000000263 0.000000735 0.000000411 27 6 -0.000001058 -0.000000967 -0.000000649 28 6 -0.000001379 -0.000000697 -0.000000609 29 6 -0.000000009 0.000000981 0.000000461 30 6 0.000001436 0.000002726 0.000001102 31 6 0.000001294 0.000002784 0.000000963 32 1 0.000006552 -0.000006694 -0.000001756 33 1 0.000006795 0.000000924 0.000001170 34 1 -0.000001390 -0.000001095 -0.000000741 35 1 -0.000000143 0.000004797 0.000001804 36 1 0.000000143 0.000004849 0.000001915 37 1 0.000000159 0.000001616 0.000000639 38 1 -0.000000788 -0.000001687 -0.000000744 39 1 -0.000004451 -0.000005854 -0.000002804 40 1 -0.000003540 -0.000002547 -0.000001379 41 1 -0.000002309 -0.000002228 -0.000001105 42 1 -0.000000176 0.000001036 0.000000437 43 1 0.000002415 0.000004151 0.000001931 44 1 0.000003992 0.000002373 0.000001428 45 1 0.000003192 -0.000000026 0.000000390 46 1 -0.000005040 0.000001769 0.000000072 47 1 -0.000004992 0.000005060 0.000001344 48 1 -0.000004213 0.000003482 0.000000771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007463 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000385 RMS 0.000000072 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 55 DE= 1.18D-11 DEPred=-3.33D-11 R=-3.55D-01 Trust test=-3.55D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00198 0.00235 0.00287 0.00356 0.00690 Eigenvalues --- 0.00845 0.01137 0.01332 0.01684 0.01777 Eigenvalues --- 0.01829 0.01888 0.01944 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02241 Eigenvalues --- 0.02251 0.02257 0.02272 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02547 Eigenvalues --- 0.02579 0.02655 0.03580 0.03830 0.04704 Eigenvalues --- 0.04836 0.04969 0.05385 0.05445 0.05606 Eigenvalues --- 0.05697 0.05944 0.05971 0.06552 0.06905 Eigenvalues --- 0.07513 0.08275 0.08464 0.09616 0.12736 Eigenvalues --- 0.15197 0.15509 0.15745 0.15897 0.15981 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16015 Eigenvalues --- 0.16033 0.16076 0.16157 0.16427 0.17064 Eigenvalues --- 0.19199 0.19463 0.20735 0.22059 0.22273 Eigenvalues --- 0.22773 0.22914 0.23095 0.23602 0.24028 Eigenvalues --- 0.24227 0.24635 0.24958 0.24999 0.25060 Eigenvalues --- 0.25200 0.25677 0.25806 0.26310 0.26401 Eigenvalues --- 0.29466 0.30043 0.30475 0.31385 0.32655 Eigenvalues --- 0.33728 0.34230 0.34826 0.34956 0.34998 Eigenvalues --- 0.35074 0.35159 0.35380 0.35844 0.35950 Eigenvalues --- 0.35985 0.35996 0.36035 0.36088 0.36177 Eigenvalues --- 0.36402 0.36489 0.36604 0.37170 0.38554 Eigenvalues --- 0.39167 0.40173 0.41393 0.42324 0.42916 Eigenvalues --- 0.43224 0.43879 0.46111 0.46359 0.46888 Eigenvalues --- 0.47174 0.47441 0.47629 0.47991 0.48356 Eigenvalues --- 0.48844 0.49415 0.50423 0.52296 0.52774 Eigenvalues --- 0.53478 0.53918 0.54532 0.55840 0.60184 Eigenvalues --- 0.63668 0.67443 1.28973 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-8.16937730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43802 0.56198 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003174 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-3.388007D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103174 6.706956 2 9 0 -1.697962 11.030866 3.033327 3 9 0 2.321127 9.169673 -0.074250 4 8 0 1.177307 8.315295 4.492333 5 7 0 1.079660 11.286658 4.980767 6 7 0 2.365464 11.070302 5.325490 7 7 0 2.158595 13.025047 4.211874 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577046 4.015036 12.028610 10 6 0 2.968323 12.140069 4.844098 11 6 0 0.977271 12.448355 4.315575 12 6 0 0.046926 10.313797 5.240857 13 6 0 0.063484 9.133606 4.239504 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262515 7.089590 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170532 7.374848 8.072288 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820727 4.525174 11.313084 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209384 6.270713 10.078590 22 6 0 0.686351 5.659814 10.934073 23 6 0 1.889805 5.153216 10.432567 24 6 0 2.181376 5.264877 9.070397 25 6 0 1.275714 5.875518 8.223226 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995005 28 6 0 1.317693 9.627938 0.693625 29 6 0 0.424056 10.533394 0.153382 30 6 0 -0.604302 11.000367 0.960188 31 6 0 -0.697941 10.542417 2.259047 32 1 0 4.029019 12.289415 4.960257 33 1 0 0.037504 12.824267 3.946819 34 1 0 0.991857 7.854060 5.328284 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727365 7.232212 8.982013 37 1 0 -1.127600 6.672475 10.482506 38 1 0 0.464465 5.577896 11.988008 39 1 0 3.110694 4.872364 8.683999 40 1 0 1.494920 5.956738 7.169187 41 1 0 1.937664 8.464711 2.381690 42 1 0 0.534544 10.864836 -0.868151 43 1 0 -1.328843 11.713590 0.596347 44 1 0 -0.907541 10.831519 5.209453 45 1 0 0.199155 9.921028 6.243299 46 1 0 -0.412095 6.452174 3.721657 47 1 0 -2.178046 6.518127 3.627609 48 1 0 -1.197685 7.387418 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647054 4.215470 4.784555 0.000000 5 N 5.382622 3.401930 5.619258 3.012823 0.000000 6 N 6.201992 4.665511 5.724644 3.113829 1.348680 7 N 7.487715 4.498751 5.767251 4.819060 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523551 9 N 9.328374 12.568320 13.214644 9.002580 10.430030 10 C 7.364400 5.126737 5.782064 4.237968 2.077026 11 C 6.297034 3.287903 5.641478 4.141671 1.342573 12 C 3.966857 2.903792 5.893333 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991137 5.463734 2.909569 5.033114 16 C 1.731166 4.206408 7.104378 2.955947 4.301187 17 C 1.711870 6.243469 9.474306 4.990846 5.951765 18 C 2.538386 6.275023 8.760672 4.097477 5.467125 19 C 8.171589 11.458488 12.308223 7.974239 9.425881 20 C 3.975443 7.546956 9.488472 4.771026 6.242611 21 C 4.688197 8.631955 10.857606 6.108150 7.266990 22 C 6.059623 9.846569 11.669395 6.984886 8.201093 23 C 6.749036 10.107798 11.256605 6.767036 8.246065 24 C 6.283988 9.205547 9.944422 5.592126 7.362113 25 C 4.971897 7.896544 8.988462 4.458896 6.311293 26 C 5.204114 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066520 1.344068 4.021558 4.602999 29 C 7.740923 3.611721 2.347431 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368380 31 C 5.531210 1.355778 4.055056 3.669358 3.334894 32 H 8.283888 6.172140 6.164086 4.913741 3.115231 33 H 6.208965 2.657555 5.894064 4.682688 2.125883 34 H 4.138782 4.753319 5.717095 0.972596 3.451262 35 H 2.844880 2.359780 6.090103 3.348664 4.011368 36 H 2.442369 7.132763 10.547840 6.047872 6.851419 37 H 4.410472 8.649343 11.383093 6.625226 7.512111 38 H 6.753043 10.705011 12.721875 8.011656 9.059241 39 H 7.106787 9.642634 9.787604 5.758630 7.679987 40 H 4.915175 7.283310 7.966992 3.581790 5.776650 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889391 43 H 7.269892 2.557584 4.499278 5.745250 5.020587 44 H 3.696837 2.323796 6.411205 3.345480 2.051442 45 H 3.624969 3.890335 6.706618 2.569249 2.057722 46 H 4.223788 4.805379 5.409640 2.567365 5.213725 47 H 3.538322 4.576949 6.401329 3.903326 5.931490 48 H 4.648424 3.724851 4.678737 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688055 0.000000 9 N 9.806963 12.012229 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862961 0.000000 11 C 2.201372 1.318656 5.760540 11.720521 2.082946 12 C 2.440303 3.587315 3.289154 9.910082 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008189 5.715101 15 C 5.691046 6.889046 3.133096 10.287457 6.726723 16 C 4.971777 6.463468 1.301534 8.865648 6.189103 17 C 6.463477 8.097462 2.300813 7.744384 7.715982 18 C 5.740840 7.617401 1.376349 6.843740 7.045114 19 C 8.882412 11.095649 6.465063 1.159412 9.992807 20 C 6.220466 8.289006 2.455743 5.377785 7.515796 21 C 7.228960 9.254551 3.729604 4.819513 8.482162 22 C 7.971763 10.079787 4.867798 3.501346 9.180899 23 C 7.830734 10.036682 5.070828 2.586424 9.011676 24 C 6.910946 9.155654 4.228669 3.501574 8.108585 25 C 6.047331 8.245373 2.849237 4.820630 7.316286 26 C 3.621367 4.165714 4.409969 11.310403 4.258617 27 C 4.000781 4.543350 5.167453 11.524444 4.470027 28 C 4.963105 4.962413 6.510140 12.848783 5.124628 29 C 5.550499 5.068365 7.178638 13.908680 5.572927 30 C 5.280176 4.722964 6.658393 13.740032 5.398826 31 C 4.366484 4.258730 5.336325 12.503062 4.761982 32 H 2.094528 2.144695 6.882987 10.891797 1.077439 33 H 3.224364 2.146996 6.088920 12.467809 3.140531 34 H 3.497287 5.417264 1.961386 8.143444 4.744547 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351054 8.954539 3.340553 7.705684 8.581973 37 H 7.624775 9.511838 4.075895 5.620153 8.857924 38 H 8.841349 10.899467 5.825720 3.483152 10.018327 39 H 7.088680 9.347332 4.861799 3.484095 8.220988 40 H 5.505053 7.690719 2.492030 5.632001 6.768349 41 H 3.954500 4.918846 4.919464 10.749430 4.542462 42 H 6.461863 5.754191 8.247112 14.916535 6.338714 43 H 6.035438 5.191742 7.413518 14.629836 6.057302 44 H 3.283754 3.899733 3.763634 10.633760 4.107080 45 H 2.618415 4.195357 2.695666 8.930886 3.814472 46 H 5.622652 7.074703 2.924645 9.531965 6.711129 47 H 6.651960 7.841417 3.442849 10.486342 7.718237 48 H 5.879922 6.795550 4.132818 11.228171 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054221 4.644518 4.772242 3.903889 4.682937 18 C 6.703043 4.263522 4.238406 3.656517 4.326020 19 C 10.730343 8.835953 8.881192 8.881435 9.192130 20 C 7.544410 5.242682 5.249834 4.912719 5.438197 21 C 8.531340 6.309983 6.508882 6.131036 6.725140 22 C 9.485433 7.381134 7.567857 7.321313 7.829424 23 C 9.563962 7.548619 7.585050 7.508324 7.869327 24 C 8.698308 6.686766 6.541411 6.558245 6.809057 25 C 7.652515 5.486599 5.287219 5.200079 5.508861 26 C 3.289620 2.527682 1.516853 2.516189 3.004267 27 C 4.022652 3.635847 2.525830 3.555053 3.567990 28 C 4.603169 4.771014 3.793503 4.696192 4.572104 29 C 4.614864 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266227 3.081929 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702340 4.709076 5.898129 34 H 4.704608 2.636445 1.919520 2.479564 3.009418 35 H 4.634448 2.753590 2.157481 1.089609 2.153866 36 H 7.918846 5.584721 5.821987 4.936894 5.688611 37 H 8.707601 6.489501 6.815491 6.306816 7.009138 38 H 10.311760 8.253916 8.534821 8.253654 8.805297 39 H 9.001681 7.130995 6.870022 7.025360 7.144851 40 H 7.110004 4.979870 4.552422 4.566403 4.737577 41 H 4.531190 3.894719 2.722396 3.780375 3.654314 42 H 5.438249 6.153161 5.413612 6.115854 6.037387 43 H 4.437420 5.042185 4.676268 5.095382 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134559 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183628 4.175021 2.772078 2.157865 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722791 10.258274 6.734840 27 C 4.828128 7.187934 6.530315 10.534418 7.363127 28 C 6.071582 8.466924 7.874921 11.877299 8.739326 29 C 6.522917 8.911643 8.507867 12.898903 9.517926 30 C 5.829157 8.135074 7.910538 12.682326 9.047120 31 C 4.500093 6.782019 6.560216 11.426453 7.714712 32 H 7.059186 8.501303 7.732638 10.104544 8.038573 33 H 5.474154 7.182694 7.017652 11.440417 8.010790 34 H 2.470421 4.214250 3.203603 7.088306 3.802835 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718489 2.721968 4.570563 2.155806 38 H 6.851480 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801508 6.920583 42 H 7.580110 9.971404 9.579875 13.921223 10.586381 43 H 6.474587 8.684631 8.601609 13.555099 9.809004 44 H 3.044627 4.662569 4.599610 9.535422 5.744027 45 H 2.631748 3.929842 3.455192 7.854337 4.314523 46 H 2.745161 4.782407 4.140497 8.473148 5.014423 47 H 2.699093 4.526500 4.395805 9.382224 5.560873 48 H 3.427876 5.713615 5.374982 10.150572 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053897 8.999618 7.885096 6.674492 27 C 8.706689 9.619032 9.369458 8.139125 7.046833 28 C 10.083675 11.000517 10.733008 9.484332 8.412925 29 C 10.820419 11.834014 11.694289 10.505170 9.356469 30 C 10.279632 11.387084 11.407704 10.316556 9.085717 31 C 8.923642 10.050480 10.126517 9.085008 7.826026 32 H 8.965834 9.529508 9.243795 8.345727 7.704916 33 H 8.978232 10.028565 10.214743 9.380385 8.252632 34 H 5.149308 6.027679 5.844191 4.703428 3.517939 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286478 9.087160 8.705453 7.418701 6.423834 42 H 11.894980 12.899915 12.734425 11.525898 10.396911 43 H 10.990497 12.148160 12.253547 11.212362 9.951687 44 H 6.707971 7.877709 8.206656 7.445522 6.197691 45 H 5.310477 6.355995 6.568128 5.796674 4.630901 46 H 6.362753 7.338485 7.212652 6.061748 4.842041 47 H 6.749222 7.894675 8.044741 7.085135 5.784557 48 H 7.780711 8.868342 8.852769 7.736750 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138748 5.137765 5.713047 6.259826 6.255387 33 H 3.393775 4.307318 4.736948 4.448335 3.557878 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234997 8.256614 9.528871 9.938511 9.113510 37 H 8.326255 9.154275 10.513630 11.135759 10.472775 38 H 10.034521 10.646486 12.028879 12.830314 12.335244 39 H 8.101098 8.172869 9.469763 10.584739 10.536169 40 H 5.845678 6.097734 7.445941 8.444765 8.270224 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360043 3.611741 4.716633 5.485261 5.324350 47 H 3.995957 4.611078 5.522624 5.912999 5.448144 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388151 5.246160 0.000000 35 H 2.804243 7.004624 4.399277 3.488798 0.000000 36 H 7.763652 9.348719 8.016780 5.250623 5.199769 37 H 9.098699 9.414668 9.050813 5.696862 6.828819 38 H 10.984094 10.350836 10.832955 7.057690 8.936627 39 H 9.377377 8.349983 9.752852 4.963950 8.038070 40 H 7.067289 7.169647 7.724680 2.691065 5.585015 41 H 3.358320 5.064695 5.006592 3.154340 4.414025 42 H 3.376735 6.943424 5.222103 6.904326 5.947147 43 H 2.129379 6.934117 3.784993 6.532446 4.530450 44 H 2.971937 5.153367 2.541339 3.533708 2.451207 45 H 4.131001 4.682234 3.705232 2.395409 3.255554 46 H 4.353277 7.438482 6.391902 2.552963 3.054030 47 H 4.500953 8.579707 6.691634 3.837356 2.508586 48 H 3.199574 7.595329 5.774871 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844838 10.138311 7.348473 5.422738 42 H 10.993714 12.213764 13.900988 11.566756 9.466286 43 H 9.610307 11.099075 13.062642 11.485729 9.182440 44 H 5.522588 6.719461 8.685146 7.983120 5.777185 45 H 4.826470 5.503113 7.206585 6.318472 4.272222 46 H 5.800025 6.802173 8.358545 6.287343 3.970848 47 H 5.429670 6.936632 8.818343 7.499759 5.133090 48 H 6.718202 8.072414 9.857033 7.990537 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715537 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371525 6.436928 6.187930 4.651631 4.331888 47 H 4.720230 6.816442 6.074745 4.766735 4.906389 48 H 3.315814 5.104012 4.705298 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467891894 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069371704 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000010 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000047 0.000005713 0.000002221 2 9 0.000002826 0.000004319 0.000002060 3 9 -0.000002820 -0.000002386 -0.000001202 4 8 -0.000001065 -0.000001325 -0.000000649 5 7 0.000004828 -0.000001351 0.000000151 6 7 0.000004713 -0.000003690 -0.000000911 7 7 0.000007403 -0.000003109 -0.000000257 8 7 -0.000001457 0.000001244 0.000000390 9 7 -0.000003612 -0.000007466 -0.000003291 10 6 0.000006141 -0.000004794 -0.000001027 11 6 0.000006457 -0.000000732 0.000000344 12 6 0.000003136 0.000000549 0.000000617 13 6 0.000000297 0.000000657 0.000000422 14 6 -0.000001159 0.000003167 0.000001066 15 6 -0.000004054 0.000003399 0.000000827 16 6 -0.000000826 0.000003113 0.000001187 17 6 -0.000000288 0.000004031 0.000001540 18 6 -0.000001043 0.000001755 0.000000339 19 6 -0.000003369 -0.000005800 -0.000002814 20 6 -0.000001626 -0.000000246 -0.000000290 21 6 -0.000000891 -0.000000036 -0.000000089 22 6 -0.000001272 -0.000001932 -0.000000915 23 6 -0.000002597 -0.000004031 -0.000001829 24 6 -0.000003469 -0.000004227 -0.000001930 25 6 -0.000002880 -0.000002370 -0.000001273 26 6 0.000000183 0.000000800 0.000000437 27 6 -0.000001135 -0.000000905 -0.000000634 28 6 -0.000001350 -0.000000720 -0.000000504 29 6 -0.000000059 0.000000999 0.000000450 30 6 0.000001443 0.000002738 0.000001090 31 6 0.000001334 0.000002754 0.000001108 32 1 0.000006574 -0.000006697 -0.000001786 33 1 0.000006797 0.000000888 0.000001166 34 1 -0.000001350 -0.000001174 -0.000000624 35 1 -0.000000135 0.000004795 0.000001802 36 1 0.000000121 0.000004849 0.000001891 37 1 0.000000154 0.000001578 0.000000623 38 1 -0.000000797 -0.000001700 -0.000000759 39 1 -0.000004460 -0.000005832 -0.000002798 40 1 -0.000003531 -0.000002520 -0.000001394 41 1 -0.000002305 -0.000002265 -0.000001131 42 1 -0.000000189 0.000001047 0.000000415 43 1 0.000002426 0.000004151 0.000001923 44 1 0.000004002 0.000002380 0.000001390 45 1 0.000003135 0.000000057 0.000000425 46 1 -0.000005041 0.000001760 0.000000073 47 1 -0.000005000 0.000005051 0.000001338 48 1 -0.000004238 0.000003513 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007466 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000214 RMS 0.000000034 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 56 DE= -2.73D-12 DEPred=-3.39D-11 R= 8.05D-02 Trust test= 8.05D-02 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00170 0.00237 0.00306 0.00355 0.00690 Eigenvalues --- 0.00846 0.01137 0.01331 0.01685 0.01778 Eigenvalues --- 0.01830 0.01891 0.01944 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02240 Eigenvalues --- 0.02251 0.02257 0.02272 0.02275 0.02282 Eigenvalues --- 0.02297 0.02312 0.02315 0.02323 0.02560 Eigenvalues --- 0.02583 0.02660 0.03581 0.03847 0.04708 Eigenvalues --- 0.04837 0.04970 0.05383 0.05449 0.05606 Eigenvalues --- 0.05697 0.05959 0.05979 0.06559 0.06934 Eigenvalues --- 0.07528 0.08315 0.08486 0.09622 0.12755 Eigenvalues --- 0.15240 0.15562 0.15767 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16033 0.16078 0.16157 0.16462 0.17071 Eigenvalues --- 0.19216 0.19466 0.20703 0.22059 0.22257 Eigenvalues --- 0.22820 0.22903 0.23113 0.23603 0.24021 Eigenvalues --- 0.24236 0.24622 0.24952 0.24999 0.25054 Eigenvalues --- 0.25201 0.25675 0.25823 0.26351 0.26417 Eigenvalues --- 0.29526 0.30052 0.30494 0.31422 0.32684 Eigenvalues --- 0.33737 0.34182 0.34835 0.34959 0.35004 Eigenvalues --- 0.35080 0.35170 0.35385 0.35846 0.35950 Eigenvalues --- 0.35984 0.35995 0.36035 0.36093 0.36181 Eigenvalues --- 0.36402 0.36490 0.36605 0.37154 0.38523 Eigenvalues --- 0.39159 0.40199 0.41451 0.42316 0.42919 Eigenvalues --- 0.43241 0.43914 0.46113 0.46360 0.46908 Eigenvalues --- 0.47218 0.47475 0.47630 0.47992 0.48359 Eigenvalues --- 0.48844 0.49442 0.50444 0.52325 0.52811 Eigenvalues --- 0.53513 0.53914 0.54534 0.55828 0.60177 Eigenvalues --- 0.63669 0.67361 1.29011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-7.83623800D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.70254411D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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-0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.247861D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103170 6.706954 2 9 0 -1.697959 11.030867 3.033331 3 9 0 2.321128 9.169675 -0.074250 4 8 0 1.177306 8.315289 4.492331 5 7 0 1.079661 11.286655 4.980765 6 7 0 2.365469 11.070296 5.325474 7 7 0 2.158589 13.025050 4.211876 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577046 4.015044 12.028614 10 6 0 2.968322 12.140067 4.844085 11 6 0 0.977265 12.448357 4.315584 12 6 0 0.046930 10.313792 5.240858 13 6 0 0.063485 9.133602 4.239503 14 6 0 -1.258132 8.319261 4.395881 15 6 0 -1.262517 7.089589 3.487089 16 6 0 -1.427900 7.895377 5.824323 17 6 0 -2.170534 7.374844 8.072286 18 6 0 -0.877207 7.027836 7.795474 19 6 0 2.820727 4.525180 11.313088 20 6 0 0.069096 6.385312 8.712490 21 6 0 -0.209385 6.270714 10.078590 22 6 0 0.686351 5.659817 10.934074 23 6 0 1.889805 5.153219 10.432569 24 6 0 2.181376 5.264878 9.070399 25 6 0 1.275714 5.875517 8.223227 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221327 9.171599 1.995004 28 6 0 1.317694 9.627941 0.693625 29 6 0 0.424059 10.533399 0.153385 30 6 0 -0.604298 11.000372 0.960192 31 6 0 -0.697938 10.542419 2.259050 32 1 0 4.029020 12.289412 4.960235 33 1 0 0.037495 12.824272 3.946840 34 1 0 0.991856 7.854054 5.328282 35 1 0 -2.085134 8.975089 4.125315 36 1 0 -2.727367 7.232208 8.982011 37 1 0 -1.127602 6.672477 10.482505 38 1 0 0.464464 5.577902 11.988009 39 1 0 3.110694 4.872366 8.684002 40 1 0 1.494919 5.956735 7.169188 41 1 0 1.937663 8.464709 2.381688 42 1 0 0.534547 10.864844 -0.868147 43 1 0 -1.328838 11.713597 0.596353 44 1 0 -0.907538 10.831513 5.209459 45 1 0 0.199162 9.921022 6.243299 46 1 0 -0.412099 6.452171 3.721654 47 1 0 -2.178050 6.518129 3.627605 48 1 0 -1.197686 7.387419 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382625 3.401925 5.619255 3.012826 0.000000 6 N 6.201999 4.665502 5.724627 3.113828 1.348680 7 N 7.487715 4.498743 5.767254 4.819068 2.185702 8 N 2.551101 5.225472 7.390732 2.793671 4.523551 9 N 9.328374 12.568316 13.214647 9.002579 10.430025 10 C 7.364405 5.126727 5.782051 4.237971 2.077026 11 C 6.297031 3.287898 5.641486 4.141680 1.342573 12 C 3.966859 2.903792 5.893332 2.414965 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437350 3.822668 15 C 3.752962 3.991137 5.463736 2.909569 5.033113 16 C 1.731166 4.206407 7.104380 2.955947 4.301188 17 C 1.711870 6.243468 9.474308 4.990846 5.951767 18 C 2.538386 6.275021 8.760673 4.097477 5.467125 19 C 8.171589 11.458483 12.308225 7.974238 9.425877 20 C 3.975443 7.546954 9.488474 4.771025 6.242610 21 C 4.688197 8.631951 10.857608 6.108150 7.266988 22 C 6.059623 9.846565 11.669396 6.984885 8.201090 23 C 6.749036 10.107795 11.256608 6.767035 8.246062 24 C 6.283988 9.205544 9.944425 5.592125 7.362111 25 C 4.971897 7.896542 8.988465 4.458896 6.311292 26 C 5.204115 2.363733 3.615437 2.349629 2.869888 27 C 6.352222 3.613478 2.343370 2.640426 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602995 29 C 7.740924 3.611721 2.347430 4.930908 4.929585 30 C 6.833829 2.344127 3.602726 4.781191 4.368374 31 C 5.531210 1.355778 4.055056 3.669359 3.334889 32 H 8.283895 6.172129 6.164065 4.913742 3.115231 33 H 6.208958 2.657555 5.894084 4.682698 2.125883 34 H 4.138783 4.753319 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090103 3.348664 4.011366 36 H 2.442369 7.132762 10.547841 6.047873 6.851421 37 H 4.410472 8.649339 11.383094 6.625226 7.512109 38 H 6.753043 10.705006 12.721877 8.011656 9.059238 39 H 7.106787 9.642632 9.787608 5.758629 7.679984 40 H 4.915176 7.283309 7.966995 3.581790 5.776649 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889385 43 H 7.269892 2.557584 4.499277 5.745250 5.020580 44 H 3.696835 2.323798 6.411207 3.345480 2.051442 45 H 3.624975 3.890336 6.706616 2.569248 2.057723 46 H 4.223786 4.805380 5.409644 2.567364 5.213726 47 H 3.538320 4.576949 6.401331 3.903325 5.931489 48 H 4.648424 3.724852 4.678739 3.271835 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688056 0.000000 9 N 9.806966 12.012228 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862965 0.000000 11 C 2.201372 1.318656 5.760539 11.720515 2.082946 12 C 2.440303 3.587315 3.289151 9.910074 3.468032 13 C 3.198319 4.419682 2.953893 9.960673 4.224031 14 C 4.643578 5.818271 2.463265 10.008189 5.715099 15 C 5.691043 6.889048 3.133097 10.287461 6.726721 16 C 4.971781 6.463468 1.301534 8.865648 6.189106 17 C 6.463487 8.097462 2.300813 7.744383 7.715989 18 C 5.740847 7.617401 1.376349 6.843739 7.045119 19 C 8.882416 11.095648 6.465062 1.159412 9.992812 20 C 6.220472 8.289006 2.455743 5.377784 7.515802 21 C 7.228967 9.254549 3.729604 4.819513 8.482168 22 C 7.971770 10.079786 4.867798 3.501345 9.180905 23 C 7.830739 10.036682 5.070828 2.586423 9.011682 24 C 6.910949 9.155655 4.228670 3.501574 8.108590 25 C 6.047335 8.245375 2.849238 4.820629 7.316291 26 C 3.621356 4.165714 4.409968 11.310401 4.258609 27 C 4.000767 4.543354 5.167454 11.524444 4.470017 28 C 4.963088 4.962413 6.510141 12.848784 5.124614 29 C 5.550481 5.068360 7.178638 13.908679 5.572910 30 C 5.280160 4.722956 6.658392 13.740030 5.398810 31 C 4.366472 4.258725 5.336324 12.503060 4.761969 32 H 2.094528 2.144695 6.882992 10.891806 1.077439 33 H 3.224365 2.146996 6.088916 12.467798 3.140531 34 H 3.497289 5.417271 1.961386 8.143443 4.744552 35 H 5.063411 5.866759 3.314893 10.914415 6.005925 36 H 7.351065 8.954539 3.340554 7.705683 8.581981 37 H 7.624783 9.511835 4.075894 5.620152 8.857930 38 H 8.841356 10.899464 5.825720 3.483151 10.018332 39 H 7.088681 9.347335 4.861800 3.484095 8.220993 40 H 5.505056 7.690723 2.492030 5.632001 6.768354 41 H 3.954489 4.918852 4.919465 10.749432 4.542457 42 H 6.461844 5.754185 8.247113 14.916535 6.338695 43 H 6.035423 5.191730 7.413518 14.629833 6.057284 44 H 3.283756 3.899732 3.763627 10.633750 4.107080 45 H 2.618419 4.195357 2.695664 8.930876 3.814474 46 H 5.622650 7.074707 2.924647 9.531971 6.711130 47 H 6.651958 7.841418 3.442852 10.486349 7.718236 48 H 5.879915 6.795551 4.132820 11.228175 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439242 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644517 4.772242 3.903889 4.682937 18 C 6.703040 4.263519 4.238405 3.656517 4.326022 19 C 10.730337 8.835946 8.881190 8.881435 9.192134 20 C 7.544407 5.242678 5.249832 4.912719 5.438200 21 C 8.531334 6.309978 6.508880 6.131035 6.725142 22 C 9.485427 7.381127 7.567855 7.321313 7.829427 23 C 9.563957 7.548613 7.585048 7.508324 7.869330 24 C 8.698305 6.686761 6.541410 6.558246 6.809062 25 C 7.652514 5.486594 5.287218 5.200080 5.508865 26 C 3.289625 2.527682 1.516853 2.516190 3.004268 27 C 4.022660 3.635847 2.525830 3.555054 3.567992 28 C 4.603176 4.771013 3.793503 4.696192 4.572107 29 C 4.614868 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118990 6.635855 7.563642 33 H 1.077243 2.824374 3.702347 4.709078 5.898135 34 H 4.704614 2.636444 1.919520 2.479564 3.009419 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918842 5.584721 5.821987 4.936894 5.688611 37 H 8.707593 6.489496 6.815489 6.306816 7.009139 38 H 10.311752 8.253910 8.534819 8.253653 8.805300 39 H 9.001680 7.130989 6.870021 7.025361 7.144855 40 H 7.110005 4.979866 4.552421 4.566405 4.737581 41 H 4.531200 3.894719 2.722396 3.780375 3.654315 42 H 5.438252 6.153160 5.413612 6.115855 6.037389 43 H 4.437417 5.042185 4.676268 5.095383 5.453641 44 H 2.639258 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157229 2.846453 4.213100 46 H 6.183634 4.175021 2.772078 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258272 6.734839 27 C 4.828128 7.187935 6.530315 10.534419 7.363128 28 C 6.071583 8.466925 7.874922 11.877300 8.739327 29 C 6.522917 8.911643 8.507867 12.898902 9.517926 30 C 5.829158 8.135074 7.910537 12.682324 9.047119 31 C 4.500093 6.782019 6.560215 11.426450 7.714711 32 H 7.059190 8.501313 7.732647 10.104554 8.038583 33 H 5.474151 7.182685 7.017645 11.440407 8.010782 34 H 2.470422 4.214251 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718489 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847978 7.102675 6.268746 9.801509 6.920584 42 H 7.580111 9.971405 9.579876 13.921223 10.586381 43 H 6.474587 8.684630 8.601609 13.555096 9.809002 44 H 3.044623 4.662564 4.599604 9.535412 5.744019 45 H 2.631750 3.929844 3.455190 7.854328 4.314518 46 H 2.745161 4.782407 4.140498 8.473153 5.014426 47 H 2.699094 4.526500 4.395808 9.382231 5.560878 48 H 3.427876 5.713615 5.374983 10.150575 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015550 9.053895 8.999617 7.885096 6.674492 27 C 8.706689 9.619032 9.369458 8.139126 7.046834 28 C 10.083675 11.000518 10.733008 9.484334 8.412927 29 C 10.820418 11.834013 11.694288 10.505171 9.356470 30 C 10.279631 11.387081 11.407702 10.316556 9.085717 31 C 8.923640 10.050477 10.126515 9.085007 7.826026 32 H 8.965845 9.529519 9.243805 8.345736 7.704925 33 H 8.978220 10.028553 10.214734 9.380380 8.252628 34 H 5.149308 6.027679 5.844191 4.703427 3.517938 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286479 9.087162 8.705455 7.418704 6.423836 42 H 11.894979 12.899914 12.734425 11.525899 10.396912 43 H 10.990495 12.148157 12.253545 11.212361 9.951687 44 H 6.707962 7.877699 8.206646 7.445514 6.197684 45 H 5.310472 6.355988 6.568120 5.796666 4.630895 46 H 6.362755 7.338489 7.212657 6.061753 4.842045 47 H 6.749227 7.894680 8.044747 7.085142 5.784563 48 H 7.780713 8.868345 8.852772 7.736754 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138737 5.137752 5.713027 6.259803 6.255366 33 H 3.393789 4.307335 4.736966 4.448352 3.557890 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234997 8.256615 9.528872 9.938511 9.113510 37 H 8.326253 9.154275 10.513630 11.135758 10.472773 38 H 10.034520 10.646486 12.028879 12.830313 12.335242 39 H 8.101098 8.172870 9.469765 10.584740 10.536169 40 H 5.845679 6.097736 7.445943 8.444767 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263418 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360044 3.611743 4.716636 5.485265 5.324353 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795299 4.214919 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717737 0.000000 33 H 2.931954 4.152748 0.000000 34 H 4.416208 5.388156 5.246166 0.000000 35 H 2.804243 7.004620 4.399275 3.488798 0.000000 36 H 7.763652 9.348731 8.016770 5.250624 5.199769 37 H 9.098696 9.414679 9.050799 5.696862 6.828818 38 H 10.984091 10.350848 10.832940 7.057689 8.936626 39 H 9.377376 8.349991 9.752849 4.963949 8.038071 40 H 7.067289 7.169654 7.724680 2.691064 5.585016 41 H 3.358320 5.064685 5.006609 3.154341 4.414025 42 H 3.376735 6.943398 5.222119 6.904326 5.947148 43 H 2.129379 6.934095 3.785001 6.532446 4.530451 44 H 2.971939 5.153367 2.541335 3.533706 2.451206 45 H 4.131000 4.682237 3.705229 2.395407 3.255557 46 H 4.353279 7.438481 6.391910 2.552963 3.054030 47 H 4.500954 8.579705 6.691637 3.837356 2.508586 48 H 3.199576 7.595322 5.774880 3.652642 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844839 10.138312 7.348475 5.422740 42 H 10.993714 12.213762 13.900987 11.566757 9.466288 43 H 9.610307 11.099072 13.062638 11.485728 9.182441 44 H 5.522584 6.719452 8.685135 7.983112 5.777179 45 H 4.826473 5.503109 7.206578 6.318463 4.272215 46 H 5.800024 6.802175 8.358549 6.287349 3.970853 47 H 5.429671 6.936636 8.818348 7.499766 5.133096 48 H 6.718202 8.072416 9.857036 7.990542 5.625138 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246440 4.715539 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371528 6.436932 6.187933 4.651630 4.331889 47 H 4.720231 6.816444 6.074746 4.766733 4.906391 48 H 3.315813 5.104014 4.705301 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469551567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071031340 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000008 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 127. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 127. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000111 0.000005693 0.000002217 2 9 0.000002850 0.000004302 0.000002052 3 9 -0.000002815 -0.000002388 -0.000001204 4 8 -0.000001039 -0.000001322 -0.000000662 5 7 0.000004766 -0.000001263 0.000000111 6 7 0.000004747 -0.000003626 -0.000000785 7 7 0.000007299 -0.000003117 -0.000000341 8 7 -0.000001473 0.000001257 0.000000301 9 7 -0.000003568 -0.000007518 -0.000003263 10 6 0.000006167 -0.000004852 -0.000000969 11 6 0.000006485 -0.000000777 0.000000262 12 6 0.000003102 0.000000546 0.000000627 13 6 0.000000220 0.000000660 0.000000405 14 6 -0.000001140 0.000003163 0.000001070 15 6 -0.000004052 0.000003385 0.000000817 16 6 -0.000000869 0.000003183 0.000001136 17 6 -0.000000309 0.000004073 0.000001542 18 6 -0.000001083 0.000001728 0.000000435 19 6 -0.000003566 -0.000005649 -0.000002980 20 6 -0.000001631 -0.000000241 -0.000000294 21 6 -0.000000880 -0.000000041 -0.000000003 22 6 -0.000001155 -0.000001979 -0.000000960 23 6 -0.000002524 -0.000004079 -0.000001784 24 6 -0.000003490 -0.000004248 -0.000001783 25 6 -0.000002804 -0.000002418 -0.000001266 26 6 0.000000213 0.000000794 0.000000426 27 6 -0.000001160 -0.000000883 -0.000000597 28 6 -0.000001332 -0.000000728 -0.000000516 29 6 -0.000000064 0.000000990 0.000000459 30 6 0.000001416 0.000002743 0.000001110 31 6 0.000001339 0.000002737 0.000001107 32 1 0.000006594 -0.000006685 -0.000001768 33 1 0.000006861 0.000000866 0.000001171 34 1 -0.000001342 -0.000001185 -0.000000615 35 1 -0.000000116 0.000004777 0.000001817 36 1 0.000000122 0.000004845 0.000001901 37 1 0.000000142 0.000001582 0.000000618 38 1 -0.000000817 -0.000001684 -0.000000789 39 1 -0.000004490 -0.000005824 -0.000002817 40 1 -0.000003533 -0.000002518 -0.000001427 41 1 -0.000002314 -0.000002254 -0.000001123 42 1 -0.000000191 0.000001049 0.000000398 43 1 0.000002418 0.000004146 0.000001920 44 1 0.000004048 0.000002376 0.000001396 45 1 0.000003139 0.000000062 0.000000425 46 1 -0.000005044 0.000001765 0.000000067 47 1 -0.000004998 0.000005052 0.000001339 48 1 -0.000004237 0.000003510 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007518 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000425 RMS 0.000000056 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 57 DE= -2.68D-11 DEPred=-1.25D-12 R= 2.15D+01 Trust test= 2.15D+01 RLast= 2.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00236 0.00299 0.00354 0.00685 Eigenvalues --- 0.00850 0.01134 0.01334 0.01684 0.01773 Eigenvalues --- 0.01827 0.01886 0.01944 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02240 Eigenvalues --- 0.02251 0.02257 0.02272 0.02275 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02551 Eigenvalues --- 0.02579 0.02650 0.03582 0.03827 0.04708 Eigenvalues --- 0.04834 0.04960 0.05382 0.05445 0.05604 Eigenvalues --- 0.05696 0.05933 0.05968 0.06554 0.06877 Eigenvalues --- 0.07524 0.08291 0.08470 0.09614 0.12736 Eigenvalues --- 0.15169 0.15523 0.15739 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16018 Eigenvalues --- 0.16031 0.16077 0.16157 0.16429 0.17078 Eigenvalues --- 0.19200 0.19470 0.20717 0.22058 0.22252 Eigenvalues --- 0.22798 0.22889 0.23106 0.23602 0.24025 Eigenvalues --- 0.24234 0.24629 0.24953 0.24998 0.25040 Eigenvalues --- 0.25201 0.25671 0.25815 0.26316 0.26410 Eigenvalues --- 0.29485 0.30048 0.30488 0.31407 0.32667 Eigenvalues --- 0.33729 0.34205 0.34827 0.34956 0.35002 Eigenvalues --- 0.35076 0.35159 0.35383 0.35845 0.35950 Eigenvalues --- 0.35983 0.35994 0.36034 0.36089 0.36176 Eigenvalues --- 0.36404 0.36490 0.36603 0.37152 0.38528 Eigenvalues --- 0.39161 0.40172 0.41440 0.42323 0.42915 Eigenvalues --- 0.43222 0.43897 0.46115 0.46359 0.46911 Eigenvalues --- 0.47185 0.47432 0.47628 0.47989 0.48340 Eigenvalues --- 0.48842 0.49420 0.50459 0.52281 0.52802 Eigenvalues --- 0.53483 0.53915 0.54532 0.55822 0.60178 Eigenvalues --- 0.63658 0.67421 1.28987 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-4.68687871D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11305971D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003878 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34745 -0.00000 0.00000 -0.00004 -0.00004 -1.34749 D15 2.79714 -0.00000 0.00000 -0.00004 -0.00004 2.79710 D16 0.75016 -0.00000 0.00000 -0.00004 -0.00004 0.75013 D17 1.70792 -0.00000 0.00000 -0.00004 -0.00004 1.70789 D18 -0.43067 -0.00000 0.00000 -0.00004 -0.00004 -0.43070 D19 -2.47764 -0.00000 0.00000 -0.00004 -0.00004 -2.47768 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D30 1.25010 -0.00000 0.00000 -0.00002 -0.00002 1.25008 D31 -2.92187 0.00000 0.00000 -0.00002 -0.00002 -2.92189 D32 -0.81065 -0.00000 0.00000 -0.00002 -0.00002 -0.81067 D33 -2.92535 -0.00000 0.00000 -0.00002 -0.00002 -2.92537 D34 -0.81414 -0.00000 0.00000 -0.00002 -0.00002 -0.81415 D35 1.29708 -0.00000 0.00000 -0.00002 -0.00002 1.29706 D36 -0.84155 -0.00000 0.00000 -0.00002 -0.00002 -0.84156 D37 1.26967 -0.00000 0.00000 -0.00002 -0.00002 1.26966 D38 -2.90230 -0.00000 0.00000 -0.00002 -0.00002 -2.90232 D39 -0.98069 -0.00000 0.00000 -0.00000 -0.00000 -0.98070 D40 1.14423 -0.00000 0.00000 -0.00000 -0.00000 1.14423 D41 -3.07578 -0.00000 0.00000 -0.00000 -0.00000 -3.07579 D42 -3.08319 -0.00000 0.00000 -0.00000 -0.00000 -3.08319 D43 -0.95826 -0.00000 0.00000 -0.00000 -0.00000 -0.95826 D44 1.10491 -0.00000 0.00000 -0.00000 -0.00000 1.10491 D45 1.07367 -0.00000 0.00000 -0.00000 -0.00000 1.07367 D46 -3.08459 -0.00000 0.00000 -0.00000 -0.00000 -3.08459 D47 -1.02142 -0.00000 0.00000 -0.00000 -0.00000 -1.02142 D48 0.08547 -0.00000 0.00000 0.00000 0.00000 0.08547 D49 -3.06281 -0.00000 0.00000 -0.00000 -0.00000 -3.06281 D50 2.17398 0.00000 0.00000 0.00000 0.00000 2.17398 D51 -0.97429 0.00000 0.00000 -0.00000 -0.00000 -0.97429 D52 -2.00620 -0.00000 0.00000 -0.00000 -0.00000 -2.00620 D53 1.12871 -0.00000 0.00000 -0.00000 -0.00000 1.12871 D54 1.02061 -0.00000 0.00000 -0.00000 -0.00000 1.02061 D55 3.11469 -0.00000 0.00000 -0.00000 -0.00000 3.11469 D56 -1.07335 -0.00000 0.00000 -0.00000 -0.00000 -1.07335 D57 -1.10457 0.00000 0.00000 0.00000 0.00000 -1.10457 D58 0.98952 0.00000 0.00000 0.00000 0.00000 0.98952 D59 3.08466 0.00000 0.00000 0.00000 0.00000 3.08466 D60 3.09660 -0.00000 0.00000 -0.00000 -0.00000 3.09659 D61 -1.09250 -0.00000 0.00000 -0.00000 -0.00000 -1.09250 D62 1.00264 -0.00000 0.00000 -0.00000 -0.00000 1.00264 D63 2.29997 -0.00000 0.00000 -0.00003 -0.00003 2.29994 D64 -0.85169 -0.00000 0.00000 -0.00002 -0.00002 -0.85171 D65 -1.84297 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000039 0.000004 NO Predicted change in Energy=-2.222740D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103205 6.706971 2 9 0 -1.697980 11.030850 3.033303 3 9 0 2.321148 9.169672 -0.074233 4 8 0 1.177309 8.315322 4.492349 5 7 0 1.079640 11.286676 4.980772 6 7 0 2.365433 11.070335 5.325547 7 7 0 2.158594 13.025050 4.211873 8 7 0 -0.480506 7.326303 6.511775 9 7 0 3.577042 4.014987 12.028580 10 6 0 2.968303 12.140093 4.844149 11 6 0 0.977269 12.448355 4.315547 12 6 0 0.046903 10.313816 5.240851 13 6 0 0.063478 9.133618 4.239507 14 6 0 -1.258130 8.319263 4.395884 15 6 0 -1.262498 7.089585 3.487099 16 6 0 -1.427897 7.895387 5.824328 17 6 0 -2.170519 7.374878 8.072301 18 6 0 -0.877199 7.027850 7.795480 19 6 0 2.820725 4.525137 11.313061 20 6 0 0.069103 6.385314 8.712489 21 6 0 -0.209358 6.270742 10.078595 22 6 0 0.686376 5.659831 10.934071 23 6 0 1.889806 5.153191 10.432551 24 6 0 2.181357 5.264825 9.070374 25 6 0 1.275697 5.875478 8.223210 26 6 0 0.192752 9.629656 2.811894 27 6 0 1.221334 9.171606 1.995015 28 6 0 1.317704 9.627934 0.693631 29 6 0 0.424061 10.533375 0.153375 30 6 0 -0.604307 11.000344 0.960170 31 6 0 -0.697950 10.542404 2.259033 32 1 0 4.028995 12.289448 4.960343 33 1 0 0.037513 12.824252 3.946748 34 1 0 0.991856 7.854083 5.328298 35 1 0 -2.085138 8.975080 4.125310 36 1 0 -2.727346 7.232252 8.982031 37 1 0 -1.127555 6.672538 10.482520 38 1 0 0.464505 5.577936 11.988011 39 1 0 3.110656 4.872280 8.683966 40 1 0 1.494885 5.956677 7.169167 41 1 0 1.937677 8.464729 2.381711 42 1 0 0.534551 10.864809 -0.868160 43 1 0 -1.328854 11.713556 0.596319 44 1 0 -0.907565 10.831536 5.209429 45 1 0 0.199116 9.921055 6.243298 46 1 0 -0.412073 6.452179 3.721672 47 1 0 -2.178024 6.518115 3.627617 48 1 0 -1.197667 7.387409 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647044 4.215472 4.784554 0.000000 5 N 5.382594 3.401949 5.619264 3.012813 0.000000 6 N 6.201947 4.665541 5.724693 3.113833 1.348680 7 N 7.487692 4.498780 5.767241 4.819038 2.185702 8 N 2.551101 5.225485 7.390723 2.793669 4.523558 9 N 9.328373 12.568342 13.214618 9.002576 10.430056 10 C 7.364362 5.126772 5.782101 4.237960 2.077026 11 C 6.297019 3.287921 5.641448 4.141647 1.342573 12 C 3.966831 2.903795 5.893333 2.414964 1.442444 13 C 3.993448 2.856074 4.868955 1.405047 2.493535 14 C 2.844646 3.066399 5.789333 2.437352 3.822669 15 C 3.752980 3.991134 5.463732 2.909573 5.033114 16 C 1.731166 4.206411 7.104376 2.955944 4.301182 17 C 1.711870 6.243471 9.474301 4.990835 5.951743 18 C 2.538386 6.275031 8.760662 4.097469 5.467119 19 C 8.171588 11.458508 12.308199 7.974235 9.425904 20 C 3.975443 7.546969 9.488458 4.771019 6.242615 21 C 4.688199 8.631962 10.857586 6.108133 7.266973 22 C 6.059625 9.846580 11.669371 6.984871 8.201086 23 C 6.749036 10.107817 11.256584 6.767032 8.246083 24 C 6.283986 9.205571 9.944407 5.592134 7.362154 25 C 4.971895 7.896566 8.988451 4.458905 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869898 27 C 6.352218 3.613479 2.343369 2.640425 3.661741 28 C 7.503055 4.066521 1.344068 4.021557 4.603008 29 C 7.740922 3.611721 2.347430 4.930907 4.929606 30 C 6.833826 2.344127 3.602726 4.781191 4.368399 31 C 5.531205 1.355778 4.055056 3.669359 3.334911 32 H 8.283843 6.172179 6.164146 4.913737 3.115231 33 H 6.208966 2.657557 5.893999 4.682656 2.125882 34 H 4.138771 4.753322 5.717091 0.972596 3.451257 35 H 2.844880 2.359780 6.090106 3.348665 4.011372 36 H 2.442369 7.132764 10.547834 6.047860 6.851392 37 H 4.410475 8.649342 11.383070 6.625201 7.512071 38 H 6.753046 10.705019 12.721848 8.011636 9.059222 39 H 7.106784 9.642664 9.787592 5.758647 7.680049 40 H 4.915171 7.283337 7.966988 3.581817 5.776711 41 H 6.501280 4.497506 2.583729 2.248394 3.931251 42 H 8.764869 4.498131 2.587612 5.970602 5.889406 43 H 7.269891 2.557583 4.499277 5.745250 5.020608 44 H 3.696823 2.323792 6.411199 3.345480 2.051444 45 H 3.624925 3.890334 6.706623 2.569253 2.057721 46 H 4.223803 4.805376 5.409636 2.567368 5.213722 47 H 3.538349 4.576946 6.401328 3.903328 5.931490 48 H 4.648439 3.724845 4.678737 3.271841 5.180264 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850184 6.688058 0.000000 9 N 9.806966 12.012250 7.606816 0.000000 10 C 1.318931 1.355932 6.152060 10.862963 0.000000 11 C 2.201372 1.318656 5.760551 11.720555 2.082946 12 C 2.440303 3.587314 3.289170 9.910116 3.468032 13 C 3.198336 4.419674 2.953898 9.960682 4.224038 14 C 4.643585 5.818272 2.463263 10.008184 5.715105 15 C 5.691058 6.889042 3.133083 10.287429 6.726730 16 C 4.971763 6.463464 1.301534 8.865646 6.189092 17 C 6.463429 8.097441 2.300813 7.744383 7.715940 18 C 5.740811 7.617393 1.376349 6.843738 7.045088 19 C 8.882412 11.095666 6.465060 1.159412 9.992806 20 C 6.220445 8.289005 2.455742 5.377783 7.515777 21 C 7.228907 9.254528 3.729602 4.819513 8.482113 22 C 7.971721 10.079773 4.867796 3.501345 9.180858 23 C 7.830728 10.036694 5.070826 2.586423 9.011670 24 C 6.910974 9.155689 4.228668 3.501573 8.108612 25 C 6.047356 8.245405 2.849237 4.820628 7.316309 26 C 3.621402 4.165714 4.409970 11.310404 4.258643 27 C 4.000822 4.543340 5.167449 11.524432 4.470054 28 C 4.963155 4.962411 6.510136 12.848769 5.124668 29 C 5.550551 5.068378 7.178636 13.908673 5.572977 30 C 5.280225 4.722989 6.658395 13.740036 5.398876 31 C 4.366524 4.258750 5.336329 12.503071 4.762021 32 H 2.094528 2.144695 6.882975 10.891784 1.077439 33 H 3.224364 2.146997 6.088937 12.467856 3.140531 34 H 3.497285 5.417249 1.961382 8.143441 4.744537 35 H 5.063422 5.866771 3.314894 10.914416 6.005939 36 H 7.350997 8.954514 3.340553 7.705684 8.581923 37 H 7.624694 9.511793 4.075892 5.620153 8.857847 38 H 8.841290 10.899439 5.825718 3.483151 10.018267 39 H 7.088739 9.347390 4.861799 3.484094 8.221044 40 H 5.505115 7.690773 2.492029 5.632001 6.768405 41 H 3.954533 4.918823 4.919457 10.749410 4.542477 42 H 6.461918 5.754207 8.247110 14.916525 6.338768 43 H 6.035486 5.191776 7.413522 14.629846 6.057356 44 H 3.283752 3.899737 3.763661 10.633808 4.107080 45 H 2.618405 4.195358 2.695682 8.930930 3.814466 46 H 5.622661 7.074691 2.924629 9.531929 6.711130 47 H 6.651968 7.841416 3.442834 10.486306 7.718243 48 H 5.879944 6.795549 4.132808 11.228143 6.761141 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439226 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866796 3.896901 2.549980 1.529058 0.000000 16 C 5.365702 2.892106 2.503812 1.499648 2.477763 17 C 7.054214 4.644504 4.772234 3.903890 4.682944 18 C 6.703048 4.263526 4.238404 3.656515 4.326015 19 C 10.730374 8.835985 8.881198 8.881430 9.192104 20 C 7.544424 5.242698 5.249836 4.912716 5.438184 21 C 8.531337 6.309982 6.508874 6.131033 6.725134 22 C 9.485438 7.381142 7.567852 7.321310 7.829412 23 C 9.563989 7.548648 7.585055 7.508320 7.869304 24 C 8.698352 6.686812 6.541426 6.558241 6.809027 25 C 7.652555 5.486642 5.287234 5.200076 5.508833 26 C 3.289605 2.527683 1.516853 2.516190 3.004266 27 C 4.022626 3.635848 2.525830 3.555054 3.567990 28 C 4.603145 4.771015 3.793503 4.696192 4.572102 29 C 4.614852 5.106160 4.334261 5.072568 5.081130 30 C 3.982043 4.384020 3.832056 4.406791 4.702405 31 C 3.266229 3.081931 2.546906 3.134054 3.707940 32 H 3.123147 4.454084 5.119003 6.635863 7.563657 33 H 1.077243 2.824373 3.702318 4.709070 5.898110 34 H 4.704595 2.636450 1.919521 2.479562 3.009415 35 H 4.634454 2.753587 2.157481 1.089609 2.153866 36 H 7.918837 5.584704 5.821978 4.936895 5.688621 37 H 8.707578 6.489480 6.815475 6.306813 7.009141 38 H 10.311755 8.253915 8.534812 8.253650 8.805290 39 H 9.001741 7.131054 6.870045 7.025357 7.144812 40 H 7.110060 4.979931 4.552449 4.566400 4.737538 41 H 4.531157 3.894719 2.722396 3.780375 3.654316 42 H 5.438238 6.153163 5.413612 6.115854 6.037382 43 H 4.437430 5.042188 4.676269 5.095382 5.453633 44 H 2.639267 1.086292 2.183255 2.663882 4.134561 45 H 3.272460 1.087350 2.157229 2.846444 4.213095 46 H 6.183614 4.175021 2.772078 2.157864 1.088362 47 H 6.752545 4.686168 3.498514 2.163464 1.088353 48 H 5.818352 4.236233 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015043 2.496366 3.708429 1.398897 22 C 5.964674 4.392375 3.763908 2.446755 2.417184 23 C 6.305752 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446543 2.417684 25 C 4.140542 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734839 27 C 4.828126 7.187928 6.530308 10.534406 7.363119 28 C 6.071581 8.466920 7.874915 11.877285 8.739317 29 C 6.522916 8.911641 8.507864 12.898896 9.517922 30 C 5.829158 8.135074 7.910539 12.682330 9.047122 31 C 4.500094 6.782018 6.560218 11.426461 7.714717 32 H 7.059172 8.501250 7.732603 10.104527 8.038541 33 H 5.474161 7.182706 7.017671 11.440461 8.010818 34 H 2.470416 4.214238 3.203594 7.088303 3.802828 35 H 2.117631 4.259891 4.326772 9.774111 5.691208 36 H 3.478420 1.076108 2.207425 6.598731 2.934294 37 H 4.825383 2.718494 2.721969 4.570563 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756307 4.032633 2.677026 4.580286 2.144395 41 H 4.847973 7.102666 6.268735 9.801488 6.920569 42 H 7.580110 9.971402 9.579872 13.921214 10.586376 43 H 6.474589 8.684632 8.601613 13.555108 9.809009 44 H 3.044638 4.662571 4.599631 9.535468 5.744058 45 H 2.631736 3.929813 3.455192 7.854378 4.314541 46 H 2.745161 4.782414 4.140489 8.473115 5.014405 47 H 2.699094 4.526513 4.395800 9.382191 5.560857 48 H 3.427876 5.713621 5.374977 10.150545 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999619 7.885105 6.674501 27 C 8.706674 9.619016 9.369447 8.139122 7.046832 28 C 10.083660 11.000501 10.732995 9.484326 8.412922 29 C 10.820409 11.834004 11.694283 10.505170 9.356470 30 C 10.279630 11.387082 11.407708 10.316565 9.085726 31 C 8.923641 10.050481 10.126524 9.085022 7.826039 32 H 8.965766 9.529447 9.243773 8.345745 7.704931 33 H 8.978251 10.028591 10.214784 9.380435 8.252678 34 H 5.149292 6.027666 5.844188 4.703436 3.517948 35 H 6.802469 8.064204 8.377846 7.511500 6.139668 36 H 2.909848 4.235146 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286456 9.087137 8.705435 7.418692 6.423827 42 H 11.894970 12.899904 12.734417 11.525896 10.396910 43 H 10.990498 12.148163 12.253556 11.212374 9.951699 44 H 6.707989 7.877735 8.206698 7.445577 6.197744 45 H 5.310474 6.356005 6.568165 5.796733 4.630957 46 H 6.362742 7.338468 7.212622 6.061709 4.842004 47 H 6.749219 7.894663 8.044712 7.085093 5.784518 48 H 7.780704 8.868330 8.852746 7.736721 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138782 5.137807 5.713106 6.259895 6.255450 33 H 3.393734 4.307263 4.736888 4.448282 3.557839 34 H 3.181747 3.591560 4.973214 5.854983 5.614912 35 H 2.709670 3.938215 4.876677 4.949812 4.038894 36 H 7.234992 8.256608 9.528867 9.938509 9.113510 37 H 8.326239 9.154255 10.513611 11.135745 10.472767 38 H 10.034511 10.646466 12.028859 12.830301 12.335240 39 H 8.101112 8.172871 9.469761 10.584743 10.536182 40 H 5.845695 6.097742 7.445944 8.444772 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898860 4.197623 5.176187 5.236966 4.263410 45 H 3.443761 4.433342 5.668859 6.124762 5.451770 46 H 3.360040 3.611738 4.716628 5.485255 5.324344 47 H 3.995957 4.611078 5.522623 5.912996 5.448140 48 H 2.664144 3.038887 3.795296 4.214912 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717800 0.000000 33 H 2.931913 4.152748 0.000000 34 H 4.416209 5.388142 5.246145 0.000000 35 H 2.804245 7.004636 4.399279 3.488797 0.000000 36 H 7.763650 9.348655 8.016794 5.250610 5.199771 37 H 9.098691 9.414570 9.050817 5.696838 6.828820 38 H 10.984092 10.350754 10.832975 7.057671 8.936629 39 H 9.377396 8.350036 9.752913 4.963967 8.038071 40 H 7.067308 7.169700 7.724734 2.691094 5.585014 41 H 3.358320 5.064724 5.006536 3.154337 4.414027 42 H 3.376735 6.943499 5.222050 6.904324 5.947150 43 H 2.129379 6.934184 3.784968 6.532446 4.530452 44 H 2.971931 5.153366 2.541348 3.533718 2.451208 45 H 4.131001 4.682225 3.705242 2.395420 3.255542 46 H 4.353272 7.438487 6.391877 2.552958 3.054030 47 H 4.500950 8.579716 6.691623 3.837351 2.508586 48 H 3.199568 7.595353 5.774843 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175920 8.844813 10.138284 7.348468 5.422741 42 H 10.993713 12.213750 13.900974 11.566756 9.466289 43 H 9.610309 11.099071 13.062642 11.485745 9.182456 44 H 5.522588 6.719461 8.685164 7.983185 5.777248 45 H 4.826437 5.503083 7.206583 6.318548 4.272299 46 H 5.800033 6.802172 8.358532 6.287294 3.970798 47 H 5.429687 6.936644 8.818338 7.499705 5.133035 48 H 6.718211 8.072416 9.857025 7.990500 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657593 6.246431 4.715531 0.000000 45 H 4.478318 7.181646 6.118508 1.767090 0.000000 46 H 3.371524 6.436921 6.187924 4.651634 4.331888 47 H 4.720231 6.816438 6.074740 4.766739 4.906382 48 H 3.315818 5.104006 4.705290 4.427656 4.776952 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704136 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 3134.6465061057 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6066540928 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000021 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 235. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2997 1675. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1090. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-15 for 1268 224. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000105 0.000005671 0.000002189 2 9 0.000002997 0.000004275 0.000001919 3 9 -0.000002601 -0.000002474 -0.000001392 4 8 -0.000001103 -0.000001277 -0.000000674 5 7 0.000004710 -0.000001306 0.000000058 6 7 0.000004473 -0.000003801 -0.000000952 7 7 0.000007519 -0.000003051 -0.000000208 8 7 -0.000001533 0.000001269 0.000000403 9 7 -0.000003692 -0.000007409 -0.000003351 10 6 0.000006244 -0.000004534 -0.000001178 11 6 0.000006450 -0.000001068 0.000000618 12 6 0.000003136 0.000000531 0.000000587 13 6 0.000000289 0.000000878 0.000000190 14 6 -0.000001069 0.000003250 0.000001095 15 6 -0.000004064 0.000003396 0.000000821 16 6 -0.000000916 0.000003117 0.000001077 17 6 -0.000000186 0.000003943 0.000001489 18 6 -0.000001060 0.000001696 0.000000616 19 6 -0.000002883 -0.000006114 -0.000002386 20 6 -0.000001652 -0.000000232 -0.000000287 21 6 -0.000000863 -0.000000026 -0.000000252 22 6 -0.000001644 -0.000001762 -0.000000855 23 6 -0.000002782 -0.000003935 -0.000001874 24 6 -0.000003391 -0.000004184 -0.000002323 25 6 -0.000003055 -0.000002276 -0.000001283 26 6 0.000000052 0.000000991 0.000000250 27 6 -0.000001392 -0.000000820 -0.000000336 28 6 -0.000001444 -0.000000729 -0.000000305 29 6 -0.000000047 0.000001075 0.000000280 30 6 0.000001323 0.000002721 0.000001390 31 6 0.000001551 0.000002471 0.000001300 32 1 0.000006571 -0.000006703 -0.000001803 33 1 0.000006843 0.000000892 0.000001200 34 1 -0.000001323 -0.000001246 -0.000000556 35 1 -0.000000117 0.000004748 0.000001833 36 1 0.000000135 0.000004891 0.000001870 37 1 0.000000186 0.000001540 0.000000632 38 1 -0.000000776 -0.000001719 -0.000000717 39 1 -0.000004381 -0.000005860 -0.000002796 40 1 -0.000003489 -0.000002532 -0.000001370 41 1 -0.000002298 -0.000002266 -0.000001190 42 1 -0.000000185 0.000001066 0.000000359 43 1 0.000002414 0.000004178 0.000001879 44 1 0.000004116 0.000002310 0.000001383 45 1 0.000003141 0.000000129 0.000000398 46 1 -0.000005058 0.000001769 0.000000068 47 1 -0.000004999 0.000005021 0.000001327 48 1 -0.000004250 0.000003496 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007519 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000407 RMS 0.000000064 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 58 DE= -1.96D-11 DEPred=-2.22D-11 R= 8.80D-01 Trust test= 8.80D-01 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00159 0.00239 0.00310 0.00355 0.00690 Eigenvalues --- 0.00845 0.01142 0.01336 0.01686 0.01779 Eigenvalues --- 0.01834 0.01898 0.01949 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02241 Eigenvalues --- 0.02252 0.02257 0.02272 0.02275 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02560 Eigenvalues --- 0.02582 0.02683 0.03580 0.03860 0.04709 Eigenvalues --- 0.04836 0.04987 0.05385 0.05456 0.05606 Eigenvalues --- 0.05697 0.05967 0.06000 0.06563 0.07010 Eigenvalues --- 0.07540 0.08307 0.08503 0.09615 0.12756 Eigenvalues --- 0.15197 0.15568 0.15763 0.15897 0.15982 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16020 Eigenvalues --- 0.16033 0.16078 0.16160 0.16440 0.17069 Eigenvalues --- 0.19226 0.19477 0.20723 0.22060 0.22272 Eigenvalues --- 0.22818 0.22918 0.23111 0.23606 0.24027 Eigenvalues --- 0.24239 0.24633 0.24953 0.25000 0.25074 Eigenvalues --- 0.25204 0.25671 0.25820 0.26398 0.26431 Eigenvalues --- 0.29526 0.30052 0.30514 0.31431 0.32661 Eigenvalues --- 0.33752 0.34183 0.34833 0.34959 0.35001 Eigenvalues --- 0.35079 0.35160 0.35383 0.35847 0.35950 Eigenvalues --- 0.35985 0.36000 0.36036 0.36090 0.36184 Eigenvalues --- 0.36403 0.36490 0.36609 0.37194 0.38538 Eigenvalues --- 0.39209 0.40206 0.41570 0.42365 0.42930 Eigenvalues --- 0.43240 0.43878 0.46113 0.46363 0.46900 Eigenvalues --- 0.47209 0.47450 0.47630 0.47989 0.48362 Eigenvalues --- 0.48847 0.49433 0.50460 0.52293 0.52775 Eigenvalues --- 0.53545 0.53944 0.54570 0.55848 0.60176 Eigenvalues --- 0.63689 0.67435 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.06432491D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47156 0.52844 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002007 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 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2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 0.00000 2.08362 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 -0.00000 0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 -0.00000 -0.00000 -0.00000 -3.12097 D5 1.24372 -0.00000 -0.00001 0.00000 -0.00001 1.24371 D6 -0.85110 0.00000 -0.00001 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D116 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.178029D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103187 6.706962 2 9 0 -1.697969 11.030859 3.033317 3 9 0 2.321138 9.169674 -0.074242 4 8 0 1.177307 8.315304 4.492340 5 7 0 1.079651 11.286665 4.980769 6 7 0 2.365452 11.070315 5.325508 7 7 0 2.158590 13.025051 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577044 4.015016 12.028598 10 6 0 2.968313 12.140081 4.844115 11 6 0 0.977266 12.448356 4.315567 12 6 0 0.046917 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258131 8.319262 4.395883 15 6 0 -1.262508 7.089587 3.487094 16 6 0 -1.427898 7.895382 5.824325 17 6 0 -2.170526 7.374861 8.072293 18 6 0 -0.877203 7.027843 7.795477 19 6 0 2.820726 4.525159 11.313075 20 6 0 0.069099 6.385313 8.712489 21 6 0 -0.209372 6.270728 10.078593 22 6 0 0.686363 5.659824 10.934073 23 6 0 1.889806 5.153206 10.432560 24 6 0 2.181366 5.264852 9.070387 25 6 0 1.275705 5.875498 8.223219 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221331 9.171603 1.995009 28 6 0 1.317700 9.627937 0.693628 29 6 0 0.424061 10.533388 0.153380 30 6 0 -0.604302 11.000358 0.960181 31 6 0 -0.697943 10.542412 2.259042 32 1 0 4.029007 12.289431 4.960285 33 1 0 0.037502 12.824263 3.946797 34 1 0 0.991856 7.854067 5.328289 35 1 0 -2.085135 8.975085 4.125313 36 1 0 -2.727356 7.232230 8.982021 37 1 0 -1.127579 6.672507 10.482513 38 1 0 0.464484 5.577919 11.988010 39 1 0 3.110675 4.872323 8.683984 40 1 0 1.494902 5.956706 7.169178 41 1 0 1.937670 8.464718 2.381699 42 1 0 0.534550 10.864827 -0.868154 43 1 0 -1.328845 11.713577 0.596336 44 1 0 -0.907551 10.831524 5.209444 45 1 0 0.199140 9.921037 6.243299 46 1 0 -0.412087 6.452175 3.721662 47 1 0 -2.178038 6.518122 3.627611 48 1 0 -1.197677 7.387414 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382609 3.401937 5.619259 3.012820 0.000000 6 N 6.201974 4.665520 5.724657 3.113831 1.348680 7 N 7.487703 4.498760 5.767248 4.819055 2.185702 8 N 2.551101 5.225478 7.390728 2.793670 4.523555 9 N 9.328374 12.568328 13.214633 9.002577 10.430041 10 C 7.364384 5.126748 5.782074 4.237967 2.077026 11 C 6.297024 3.287909 5.641469 4.141665 1.342573 12 C 3.966845 2.903794 5.893333 2.414965 1.442444 13 C 3.993454 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752971 3.991136 5.463735 2.909571 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301185 17 C 1.711870 6.243469 9.474304 4.990841 5.951755 18 C 2.538386 6.275026 8.760668 4.097473 5.467122 19 C 8.171588 11.458495 12.308212 7.974237 9.425890 20 C 3.975443 7.546961 9.488466 4.771022 6.242612 21 C 4.688198 8.631956 10.857597 6.108141 7.266981 22 C 6.059624 9.846572 11.669384 6.984878 8.201088 23 C 6.749036 10.107805 11.256596 6.767033 8.246072 24 C 6.283987 9.205558 9.944416 5.592129 7.362132 25 C 4.971896 7.896554 8.988458 4.458901 6.311311 26 C 5.204112 2.363733 3.615437 2.349629 2.869893 27 C 6.352220 3.613479 2.343370 2.640425 3.661737 28 C 7.503057 4.066521 1.344068 4.021558 4.603001 29 C 7.740923 3.611721 2.347430 4.930907 4.929595 30 C 6.833827 2.344127 3.602726 4.781191 4.368385 31 C 5.531208 1.355778 4.055056 3.669359 3.334899 32 H 8.283870 6.172152 6.164103 4.913741 3.115231 33 H 6.208960 2.657556 5.894045 4.682679 2.125883 34 H 4.138777 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132762 10.547838 6.047866 6.851406 37 H 4.410473 8.649340 11.383082 6.625213 7.512090 38 H 6.753044 10.705012 12.721863 8.011646 9.059230 39 H 7.106786 9.642648 9.787600 5.758638 7.680016 40 H 4.915173 7.283323 7.966992 3.581803 5.776680 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587612 5.970602 5.889395 43 H 7.269891 2.557583 4.499277 5.745250 5.020593 44 H 3.696829 2.323795 6.411203 3.345480 2.051443 45 H 3.624951 3.890335 6.706619 2.569250 2.057722 46 H 4.223795 4.805378 5.409640 2.567366 5.213724 47 H 3.538334 4.576948 6.401330 3.903327 5.931490 48 H 4.648431 3.724848 4.678739 3.271839 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688057 0.000000 9 N 9.806967 12.012239 7.606817 0.000000 10 C 1.318931 1.355931 6.152066 10.862965 0.000000 11 C 2.201372 1.318656 5.760545 11.720534 2.082946 12 C 2.440303 3.587315 3.289161 9.910094 3.468032 13 C 3.198327 4.419679 2.953895 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691050 6.889046 3.133091 10.287446 6.726726 16 C 4.971773 6.463466 1.301534 8.865647 6.189099 17 C 6.463459 8.097451 2.300813 7.744383 7.715965 18 C 5.740830 7.617397 1.376349 6.843739 7.045105 19 C 8.882415 11.095658 6.465061 1.159412 9.992810 20 C 6.220460 8.289006 2.455742 5.377784 7.515791 21 C 7.228939 9.254539 3.729603 4.819513 8.482142 22 C 7.971747 10.079779 4.867797 3.501345 9.180882 23 C 7.830735 10.036688 5.070827 2.586423 9.011677 24 C 6.910963 9.155673 4.228669 3.501574 8.108602 25 C 6.047346 8.245391 2.849237 4.820629 7.316301 26 C 3.621378 4.165714 4.409969 11.310402 4.258625 27 C 4.000793 4.543348 5.167452 11.524438 4.470035 28 C 4.963119 4.962413 6.510139 12.848777 5.124639 29 C 5.550514 5.068369 7.178637 13.908676 5.572941 30 C 5.280190 4.722972 6.658394 13.740033 5.398841 31 C 4.366496 4.258737 5.336327 12.503065 4.761994 32 H 2.094528 2.144695 6.882985 10.891797 1.077439 33 H 3.224364 2.146997 6.088926 12.467826 3.140531 34 H 3.497288 5.417261 1.961384 8.143442 4.744546 35 H 5.063416 5.866764 3.314894 10.914416 6.005932 36 H 7.351032 8.954526 3.340553 7.705683 8.581953 37 H 7.624741 9.511814 4.075893 5.620153 8.857890 38 H 8.841325 10.899451 5.825719 3.483151 10.018301 39 H 7.088711 9.347363 4.861799 3.484095 8.221020 40 H 5.505086 7.690749 2.492030 5.632001 6.768381 41 H 3.954510 4.918840 4.919461 10.749421 4.542467 42 H 6.461879 5.754195 8.247112 14.916530 6.338729 43 H 6.035452 5.191752 7.413520 14.629839 6.057317 44 H 3.283754 3.899734 3.763644 10.633778 4.107080 45 H 2.618412 4.195357 2.695673 8.930902 3.814470 46 H 5.622656 7.074700 2.924638 9.531951 6.711130 47 H 6.651963 7.841417 3.442843 10.486328 7.718240 48 H 5.879929 6.795550 4.132814 11.228160 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892106 2.503812 1.499648 2.477763 17 C 7.054215 4.644511 4.772238 3.903890 4.682941 18 C 6.703044 4.263522 4.238405 3.656516 4.326019 19 C 10.730355 8.835964 8.881194 8.881432 9.192120 20 C 7.544415 5.242687 5.249834 4.912718 5.438193 21 C 8.531334 6.309980 6.508877 6.131034 6.725138 22 C 9.485432 7.381134 7.567853 7.321311 7.829420 23 C 9.563972 7.548630 7.585052 7.508322 7.869318 24 C 8.698328 6.686785 6.541417 6.558243 6.809045 25 C 7.652534 5.486617 5.287225 5.200078 5.508849 26 C 3.289616 2.527682 1.516853 2.516190 3.004267 27 C 4.022645 3.635847 2.525830 3.555054 3.567991 28 C 4.603162 4.771014 3.793503 4.696192 4.572105 29 C 4.614861 5.106159 4.334260 5.072568 5.081134 30 C 3.982043 4.384018 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702334 4.709074 5.898123 34 H 4.704606 2.636447 1.919520 2.479562 3.009416 35 H 4.634449 2.753588 2.157481 1.089609 2.153866 36 H 7.918838 5.584712 5.821983 4.936895 5.688616 37 H 8.707585 6.489488 6.815482 6.306815 7.009140 38 H 10.311753 8.253912 8.534815 8.253652 8.805295 39 H 9.001710 7.131020 6.870032 7.025359 7.144834 40 H 7.110033 4.979898 4.552435 4.566402 4.737560 41 H 4.531180 3.894719 2.722396 3.780375 3.654316 42 H 5.438246 6.153162 5.413612 6.115855 6.037386 43 H 4.437423 5.042186 4.676268 5.095383 5.453638 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846449 4.213098 46 H 6.183625 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015041 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763908 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446543 2.417684 25 C 4.140543 3.761301 2.479088 3.709139 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828127 7.187931 6.530312 10.534413 7.363124 28 C 6.071582 8.466922 7.874919 11.877293 8.739322 29 C 6.522917 8.911642 8.507865 12.898899 9.517924 30 C 5.829158 8.135074 7.910538 12.682327 9.047121 31 C 4.500094 6.782018 6.560216 11.426455 7.714714 32 H 7.059182 8.501283 7.732627 10.104543 8.038564 33 H 5.474155 7.182694 7.017656 11.440433 8.010799 34 H 2.470419 4.214245 3.203598 7.088304 3.802832 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934294 37 H 4.825384 2.718492 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157530 5.876049 4.619403 2.667716 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102671 6.268741 9.801499 6.920577 42 H 7.580111 9.971404 9.579874 13.921218 10.586379 43 H 6.474588 8.684631 8.601611 13.555101 9.809005 44 H 3.044630 4.662567 4.599616 9.535439 5.744037 45 H 2.631744 3.929829 3.455191 7.854352 4.314529 46 H 2.745161 4.782411 4.140494 8.473135 5.014416 47 H 2.699094 4.526506 4.395804 9.382211 5.560868 48 H 3.427876 5.713618 5.374980 10.150561 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015547 9.053893 8.999618 7.885100 6.674496 27 C 8.706681 9.619025 9.369453 8.139124 7.046833 28 C 10.083668 11.000510 10.733002 9.484330 8.412925 29 C 10.820413 11.834009 11.694286 10.505170 9.356470 30 C 10.279630 11.387081 11.407705 10.316560 9.085721 31 C 8.923640 10.050479 10.126519 9.085014 7.826032 32 H 8.965807 9.529485 9.243792 8.345743 7.704930 33 H 8.978234 10.028570 10.214758 9.380406 8.252652 34 H 5.149300 6.027672 5.844189 4.703431 3.517943 35 H 6.802468 8.064203 8.377845 7.511499 6.139668 36 H 2.909845 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286468 9.087150 8.705445 7.418698 6.423831 42 H 11.894974 12.899909 12.734421 11.525898 10.396911 43 H 10.990496 12.148160 12.253550 11.212367 9.951693 44 H 6.707974 7.877716 8.206671 7.445544 6.197712 45 H 5.310472 6.355996 6.568141 5.796698 4.630925 46 H 6.362749 7.338479 7.212641 6.061732 4.842025 47 H 6.749223 7.894672 8.044730 7.085118 5.784541 48 H 7.780709 8.868338 8.852760 7.736738 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138758 5.137778 5.713064 6.259846 6.255405 33 H 3.393764 4.307302 4.736930 4.448320 3.557866 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949811 4.038893 36 H 7.234995 8.256611 9.528869 9.938510 9.113510 37 H 8.326246 9.154265 10.513620 11.135752 10.472770 38 H 10.034515 10.646476 12.028869 12.830307 12.335241 39 H 8.101105 8.172871 9.469763 10.584742 10.536175 40 H 5.845687 6.097739 7.445944 8.444770 8.270231 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360042 3.611741 4.716632 5.485260 5.324349 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795299 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388151 5.246156 0.000000 35 H 2.804244 7.004628 4.399276 3.488797 0.000000 36 H 7.763651 9.348694 8.016780 5.250617 5.199770 37 H 9.098693 9.414627 9.050806 5.696850 6.828819 38 H 10.984091 10.350803 10.832955 7.057680 8.936627 39 H 9.377386 8.350015 9.752880 4.963958 8.038071 40 H 7.067298 7.169679 7.724706 2.691079 5.585015 41 H 3.358320 5.064704 5.006576 3.154339 4.414026 42 H 3.376735 6.943445 5.222087 6.904325 5.947149 43 H 2.129379 6.934136 3.784985 6.532446 4.530452 44 H 2.971935 5.153366 2.541341 3.533712 2.451206 45 H 4.131001 4.682231 3.705235 2.395414 3.255550 46 H 4.353276 7.438485 6.391895 2.552960 3.054030 47 H 4.500952 8.579711 6.691630 3.837353 2.508586 48 H 3.199572 7.595337 5.774863 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175925 8.844826 10.138299 7.348472 5.422741 42 H 10.993714 12.213756 13.900980 11.566757 9.466289 43 H 9.610308 11.099071 13.062640 11.485736 9.182448 44 H 5.522585 6.719455 8.685148 7.983147 5.777213 45 H 4.826455 5.503096 7.206580 6.318504 4.272256 46 H 5.800029 6.802174 8.358541 6.287322 3.970826 47 H 5.429679 6.936640 8.818343 7.499736 5.133066 48 H 6.718206 8.072416 9.857031 7.990522 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371526 6.436927 6.187928 4.651632 4.331888 47 H 4.720231 6.816442 6.074744 4.766736 4.906387 48 H 3.315816 5.104011 4.705296 4.427656 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6467305289 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068785115 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000012 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3089 1576. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3299. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2723 401. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000128 0.000005701 0.000002179 2 9 0.000002863 0.000004302 0.000002032 3 9 -0.000002763 -0.000002409 -0.000001235 4 8 -0.000001083 -0.000001354 -0.000000632 5 7 0.000004909 -0.000001435 0.000000173 6 7 0.000004433 -0.000003548 -0.000000928 7 7 0.000007616 -0.000002912 -0.000000371 8 7 -0.000001565 0.000001321 0.000000194 9 7 -0.000003740 -0.000007397 -0.000003418 10 6 0.000006248 -0.000004883 -0.000000963 11 6 0.000006221 -0.000001085 0.000000464 12 6 0.000003154 0.000000655 0.000000602 13 6 0.000000283 0.000000802 0.000000438 14 6 -0.000001176 0.000003134 0.000001133 15 6 -0.000004043 0.000003377 0.000000819 16 6 -0.000000792 0.000003127 0.000001164 17 6 -0.000000320 0.000004048 0.000001558 18 6 -0.000001072 0.000001728 0.000000462 19 6 -0.000002938 -0.000006076 -0.000002405 20 6 -0.000001611 -0.000000245 -0.000000343 21 6 -0.000000875 -0.000000039 -0.000000019 22 6 -0.000001402 -0.000001864 -0.000000861 23 6 -0.000002825 -0.000003893 -0.000001981 24 6 -0.000003456 -0.000004212 -0.000002113 25 6 -0.000002858 -0.000002391 -0.000001292 26 6 0.000000114 0.000000842 0.000000436 27 6 -0.000001189 -0.000000874 -0.000000569 28 6 -0.000001421 -0.000000657 -0.000000527 29 6 -0.000000038 0.000000982 0.000000439 30 6 0.000001441 0.000002712 0.000001144 31 6 0.000001433 0.000002653 0.000001141 32 1 0.000006590 -0.000006669 -0.000001787 33 1 0.000006803 0.000000924 0.000001132 34 1 -0.000001313 -0.000001160 -0.000000658 35 1 -0.000000119 0.000004761 0.000001816 36 1 0.000000109 0.000004851 0.000001918 37 1 0.000000141 0.000001592 0.000000629 38 1 -0.000000781 -0.000001695 -0.000000751 39 1 -0.000004435 -0.000005864 -0.000002795 40 1 -0.000003530 -0.000002531 -0.000001401 41 1 -0.000002287 -0.000002273 -0.000001132 42 1 -0.000000195 0.000001045 0.000000422 43 1 0.000002410 0.000004156 0.000001910 44 1 0.000004099 0.000002334 0.000001403 45 1 0.000003125 0.000000090 0.000000357 46 1 -0.000005064 0.000001776 0.000000061 47 1 -0.000004988 0.000005049 0.000001330 48 1 -0.000004241 0.000003503 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007616 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000045 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 59 DE= -7.73D-12 DEPred=-2.18D-11 R= 3.55D-01 Trust test= 3.55D-01 RLast= 7.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00226 0.00240 0.00286 0.00347 0.00683 Eigenvalues --- 0.00847 0.01132 0.01329 0.01684 0.01772 Eigenvalues --- 0.01828 0.01887 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02240 Eigenvalues --- 0.02251 0.02257 0.02272 0.02275 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02551 Eigenvalues --- 0.02581 0.02656 0.03582 0.03823 0.04708 Eigenvalues --- 0.04835 0.04958 0.05380 0.05448 0.05604 Eigenvalues --- 0.05697 0.05942 0.05973 0.06549 0.06868 Eigenvalues --- 0.07523 0.08291 0.08456 0.09613 0.12743 Eigenvalues --- 0.15179 0.15519 0.15750 0.15894 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16028 0.16077 0.16159 0.16434 0.17080 Eigenvalues --- 0.19208 0.19467 0.20753 0.22058 0.22245 Eigenvalues --- 0.22795 0.22879 0.23105 0.23611 0.24021 Eigenvalues --- 0.24227 0.24632 0.24952 0.24998 0.25043 Eigenvalues --- 0.25210 0.25669 0.25815 0.26314 0.26419 Eigenvalues --- 0.29480 0.30046 0.30489 0.31416 0.32649 Eigenvalues --- 0.33728 0.34192 0.34827 0.34954 0.34998 Eigenvalues --- 0.35074 0.35151 0.35384 0.35845 0.35950 Eigenvalues --- 0.35986 0.35999 0.36035 0.36087 0.36177 Eigenvalues --- 0.36403 0.36491 0.36598 0.37173 0.38528 Eigenvalues --- 0.39165 0.40243 0.41470 0.42368 0.42910 Eigenvalues --- 0.43213 0.43917 0.46110 0.46351 0.46894 Eigenvalues --- 0.47184 0.47431 0.47629 0.47991 0.48354 Eigenvalues --- 0.48842 0.49430 0.50483 0.52252 0.52722 Eigenvalues --- 0.53471 0.53902 0.54548 0.55810 0.60184 Eigenvalues --- 0.63673 0.67438 1.29033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-2.86648089D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.26350814D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003465 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 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 0.000194 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.439392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103215 6.706972 2 9 0 -1.697984 11.030843 3.033298 3 9 0 2.321161 9.169682 -0.074226 4 8 0 1.177310 8.315324 4.492352 5 7 0 1.079631 11.286679 4.980774 6 7 0 2.365424 11.070342 5.325550 7 7 0 2.158579 13.025058 4.211879 8 7 0 -0.480507 7.326297 6.511772 9 7 0 3.577039 4.014974 12.028575 10 6 0 2.968291 12.140104 4.844154 11 6 0 0.977256 12.448359 4.315551 12 6 0 0.046897 10.313815 5.240851 13 6 0 0.063478 9.133617 4.239507 14 6 0 -1.258129 8.319259 4.395882 15 6 0 -1.262490 7.089580 3.487098 16 6 0 -1.427896 7.895384 5.824325 17 6 0 -2.170513 7.374889 8.072304 18 6 0 -0.877197 7.027852 7.795479 19 6 0 2.820723 4.525127 11.313057 20 6 0 0.069104 6.385313 8.712487 21 6 0 -0.209342 6.270770 10.078599 22 6 0 0.686390 5.659856 10.934074 23 6 0 1.889805 5.153185 10.432547 24 6 0 2.181341 5.264790 9.070365 25 6 0 1.275683 5.875447 8.223202 26 6 0 0.192754 9.629656 2.811895 27 6 0 1.221340 9.171611 1.995018 28 6 0 1.317712 9.627939 0.693635 29 6 0 0.424067 10.533377 0.153376 30 6 0 -0.604305 11.000341 0.960169 31 6 0 -0.697950 10.542401 2.259031 32 1 0 4.028982 12.289462 4.960349 33 1 0 0.037499 12.824252 3.946751 34 1 0 0.991857 7.854083 5.328299 35 1 0 -2.085137 8.975073 4.125305 36 1 0 -2.727338 7.232268 8.982036 37 1 0 -1.127527 6.672592 10.482529 38 1 0 0.464532 5.577983 11.988018 39 1 0 3.110628 4.872221 8.683952 40 1 0 1.494859 5.956624 7.169154 41 1 0 1.937685 8.464736 2.381716 42 1 0 0.534559 10.864812 -0.868158 43 1 0 -1.328854 11.713550 0.596315 44 1 0 -0.907573 10.831532 5.209426 45 1 0 0.199109 9.921055 6.243299 46 1 0 -0.412065 6.452176 3.721674 47 1 0 -2.178015 6.518107 3.627613 48 1 0 -1.197656 7.387403 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647041 4.215472 4.784554 0.000000 5 N 5.382579 3.401950 5.619262 3.012813 0.000000 6 N 6.201933 4.665541 5.724688 3.113833 1.348680 7 N 7.487677 4.498781 5.767240 4.819040 2.185702 8 N 2.551101 5.225485 7.390723 2.793669 4.523561 9 N 9.328373 12.568345 13.214615 9.002575 10.430064 10 C 7.364348 5.126771 5.782097 4.237961 2.077026 11 C 6.297003 3.287922 5.641449 4.141649 1.342573 12 C 3.966818 2.903796 5.893332 2.414964 1.442444 13 C 3.993442 2.856074 4.868955 1.405047 2.493535 14 C 2.844647 3.066398 5.789335 2.437352 3.822669 15 C 3.752988 3.991134 5.463736 2.909572 5.033114 16 C 1.731165 4.206410 7.104377 2.955944 4.301180 17 C 1.711870 6.243465 9.474300 4.990831 5.951730 18 C 2.538386 6.275029 8.760661 4.097466 5.467114 19 C 8.171588 11.458511 12.308195 7.974234 9.425910 20 C 3.975442 7.546969 9.488456 4.771017 6.242614 21 C 4.688200 8.631953 10.857578 6.108122 7.266953 22 C 6.059625 9.846573 11.669363 6.984862 8.201070 23 C 6.749036 10.107818 11.256581 6.767030 8.246087 24 C 6.283985 9.205581 9.944410 5.592141 7.362178 25 C 4.971894 7.896576 8.988455 4.458914 6.311355 26 C 5.204105 2.363733 3.615437 2.349629 2.869898 27 C 6.352216 3.613479 2.343369 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021557 4.603006 29 C 7.740921 3.611721 2.347430 4.930907 4.929604 30 C 6.833823 2.344127 3.602726 4.781191 4.368398 31 C 5.531200 1.355778 4.055055 3.669359 3.334910 32 H 8.283829 6.172179 6.164141 4.913738 3.115231 33 H 6.208949 2.657558 5.894001 4.682658 2.125882 34 H 4.138768 4.753323 5.717091 0.972596 3.451259 35 H 2.844880 2.359780 6.090107 3.348665 4.011372 36 H 2.442370 7.132757 10.547834 6.047855 6.851376 37 H 4.410476 8.649324 11.383057 6.625183 7.512033 38 H 6.753047 10.705007 12.721836 8.011623 9.059195 39 H 7.106783 9.642680 9.787600 5.758662 7.680088 40 H 4.915168 7.283354 7.966999 3.581839 5.776755 41 H 6.501280 4.497506 2.583729 2.248394 3.931249 42 H 8.764868 4.498131 2.587612 5.970602 5.889405 43 H 7.269886 2.557583 4.499277 5.745250 5.020607 44 H 3.696808 2.323792 6.411198 3.345480 2.051443 45 H 3.624910 3.890334 6.706622 2.569253 2.057721 46 H 4.223810 4.805377 5.409641 2.567368 5.213723 47 H 3.538362 4.576945 6.401332 3.903328 5.931490 48 H 4.648447 3.724845 4.678740 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688061 0.000000 9 N 9.806976 12.012259 7.606816 0.000000 10 C 1.318931 1.355932 6.152064 10.862974 0.000000 11 C 2.201372 1.318656 5.760553 11.720563 2.082946 12 C 2.440303 3.587314 3.289173 9.910121 3.468032 13 C 3.198336 4.419675 2.953898 9.960682 4.224038 14 C 4.643585 5.818273 2.463263 10.008183 5.715105 15 C 5.691058 6.889044 3.133079 10.287423 6.726730 16 C 4.971762 6.463462 1.301534 8.865645 6.189090 17 C 6.463417 8.097427 2.300813 7.744383 7.715927 18 C 5.740807 7.617388 1.376348 6.843739 7.045084 19 C 8.882420 11.095674 6.465060 1.159412 9.992815 20 C 6.220444 8.289004 2.455742 5.377784 7.515776 21 C 7.228885 9.254504 3.729600 4.819513 8.482089 22 C 7.971704 10.079754 4.867795 3.501345 9.180839 23 C 7.830733 10.036700 5.070825 2.586423 9.011676 24 C 6.911003 9.155718 4.228669 3.501574 8.108643 25 C 6.047385 8.245432 2.849238 4.820629 7.316338 26 C 3.621400 4.165715 4.409970 11.310404 4.258642 27 C 4.000819 4.543341 5.167450 11.524430 4.470052 28 C 4.963151 4.962411 6.510136 12.848766 5.124665 29 C 5.550548 5.068378 7.178636 13.908672 5.572974 30 C 5.280222 4.722989 6.658395 13.740036 5.398874 31 C 4.366523 4.258750 5.336330 12.503072 4.762020 32 H 2.094528 2.144695 6.882979 10.891796 1.077439 33 H 3.224364 2.146997 6.088939 12.467863 3.140531 34 H 3.497287 5.417252 1.961382 8.143440 4.744540 35 H 5.063422 5.866771 3.314894 10.914416 6.005939 36 H 7.350982 8.954496 3.340554 7.705683 8.581906 37 H 7.624654 9.511749 4.075889 5.620154 8.857803 38 H 8.841260 10.899406 5.825716 3.483151 10.018235 39 H 7.088787 9.347438 4.861800 3.484094 8.221096 40 H 5.505168 7.690823 2.492032 5.632002 6.768459 41 H 3.954530 4.918824 4.919457 10.749407 4.542475 42 H 6.461914 5.754206 8.247110 14.916524 6.338765 43 H 6.035484 5.191776 7.413522 14.629847 6.057354 44 H 3.283752 3.899737 3.763664 10.633814 4.107080 45 H 2.618405 4.195357 2.695686 8.930936 3.814466 46 H 5.622662 7.074694 2.924623 9.531920 6.711132 47 H 6.651968 7.841417 3.442831 10.486300 7.718244 48 H 5.879943 6.795550 4.132804 11.228135 6.761141 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439227 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866797 3.896901 2.549980 1.529057 0.000000 16 C 5.365700 2.892104 2.503811 1.499647 2.477763 17 C 7.054200 4.644493 4.772229 3.903890 4.682949 18 C 6.703043 4.263522 4.238402 3.656515 4.326015 19 C 10.730380 8.835989 8.881199 8.881429 9.192098 20 C 7.544422 5.242697 5.249834 4.912715 5.438182 21 C 8.531315 6.309966 6.508865 6.131030 6.725136 22 C 9.485421 7.381130 7.567844 7.321307 7.829412 23 C 9.563993 7.548650 7.585055 7.508318 7.869298 24 C 8.698376 6.686829 6.541434 6.558241 6.809016 25 C 7.652579 5.486660 5.287243 5.200076 5.508822 26 C 3.289606 2.527682 1.516853 2.516190 3.004267 27 C 4.022627 3.635847 2.525830 3.555055 3.567992 28 C 4.603146 4.771014 3.793503 4.696193 4.572106 29 C 4.614853 5.106160 4.334261 5.072569 5.081133 30 C 3.982044 4.384019 3.832056 4.406791 4.702407 31 C 3.266230 3.081931 2.546906 3.134054 3.707941 32 H 3.123147 4.454084 5.119003 6.635863 7.563658 33 H 1.077243 2.824372 3.702319 4.709069 5.898112 34 H 4.704598 2.636452 1.919521 2.479561 3.009413 35 H 4.634454 2.753587 2.157482 1.089609 2.153867 36 H 7.918820 5.584691 5.821973 4.936896 5.688628 37 H 8.707537 6.489450 6.815457 6.306809 7.009147 38 H 10.311726 8.253895 8.534800 8.253647 8.805292 39 H 9.001782 7.131083 6.870059 7.025358 7.144798 40 H 7.110104 4.979966 4.552468 4.566402 4.737520 41 H 4.531158 3.894718 2.722396 3.780377 3.654319 42 H 5.438239 6.153163 5.413612 6.115855 6.037385 43 H 4.437431 5.042188 4.676269 5.095382 5.453635 44 H 2.639266 1.086292 2.183255 2.663881 4.134560 45 H 3.272459 1.087350 2.157229 2.846444 4.213094 46 H 6.183616 4.175021 2.772078 2.157864 1.088362 47 H 6.752546 4.686168 3.498514 2.163464 1.088353 48 H 5.818354 4.236233 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598187 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015044 2.496365 3.708430 1.398897 22 C 5.964673 4.392376 3.763908 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140542 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258274 6.734838 27 C 4.828126 7.187926 6.530307 10.534405 7.363117 28 C 6.071581 8.466918 7.874914 11.877283 8.739316 29 C 6.522916 8.911639 8.507862 12.898895 9.517920 30 C 5.829158 8.135071 7.910537 12.682330 9.047121 31 C 4.500094 6.782014 6.560216 11.426461 7.714716 32 H 7.059171 8.501237 7.732599 10.104538 8.038541 33 H 5.474158 7.182692 7.017665 11.440467 8.010816 34 H 2.470415 4.214234 3.203591 7.088302 3.802826 35 H 2.117631 4.259891 4.326772 9.774111 5.691208 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718497 2.721968 4.570564 2.155806 38 H 6.851477 5.050263 4.634625 2.667530 3.396653 39 H 6.157530 5.876046 4.619403 2.667716 3.397224 40 H 3.756308 4.032630 2.677025 4.580287 2.144395 41 H 4.847974 7.102665 6.268734 9.801485 6.920567 42 H 7.580110 9.971401 9.579871 13.921212 10.586374 43 H 6.474588 8.684628 8.601611 13.555108 9.809008 44 H 3.044635 4.662560 4.599627 9.535473 5.744057 45 H 2.631734 3.929800 3.455187 7.854384 4.314540 46 H 2.745161 4.782418 4.140488 8.473106 5.014400 47 H 2.699095 4.526522 4.395802 9.382185 5.560856 48 H 3.427876 5.713626 5.374976 10.150538 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053882 8.999618 7.885112 6.674509 27 C 8.706665 9.619008 9.369445 8.139127 7.046838 28 C 10.083651 11.000493 10.732993 9.484331 8.412927 29 C 10.820400 11.833996 11.694281 10.505175 9.356476 30 C 10.279621 11.387074 11.407707 10.316572 9.085733 31 C 8.923632 10.050473 10.126524 9.085030 7.826047 32 H 8.965741 9.529427 9.243781 8.345779 7.704963 33 H 8.978230 10.028575 10.214787 9.380456 8.252698 34 H 5.149282 6.027657 5.844186 4.703442 3.517957 35 H 6.802467 8.064202 8.377845 7.511501 6.139670 36 H 2.909851 4.235148 5.267313 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286448 9.087129 8.705432 7.418696 6.423832 42 H 11.894961 12.899896 12.734415 11.525901 10.396916 43 H 10.990489 12.148155 12.253555 11.212381 9.951706 44 H 6.707974 7.877724 8.206701 7.445593 6.197760 45 H 5.310455 6.355992 6.568169 5.796753 4.630979 46 H 6.362743 7.338467 7.212614 6.061694 4.841990 47 H 6.749227 7.894668 8.044707 7.085079 5.784503 48 H 7.780705 8.868329 8.852740 7.736710 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138781 5.137805 5.713102 6.259891 6.255448 33 H 3.393737 4.307265 4.736890 4.448285 3.557841 34 H 3.181747 3.591560 4.973214 5.854983 5.614912 35 H 2.709670 3.938216 4.876678 4.949812 4.038894 36 H 7.234988 8.256606 9.528865 9.938507 9.113507 37 H 8.326223 9.154240 10.513597 11.135730 10.472751 38 H 10.034498 10.646454 12.028847 12.830289 12.335228 39 H 8.101126 8.172882 9.469771 10.584754 10.536195 40 H 5.845712 6.097757 7.445958 8.444785 8.270252 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898859 4.197623 5.176186 5.236966 4.263409 45 H 3.443760 4.433341 5.668859 6.124761 5.451770 46 H 3.360042 3.611742 4.716632 5.485259 5.324347 47 H 3.995957 4.611081 5.522626 5.912998 5.448141 48 H 2.664145 3.038889 3.795299 4.214915 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717799 0.000000 33 H 2.931915 4.152749 0.000000 34 H 4.416209 5.388144 5.246147 0.000000 35 H 2.804245 7.004636 4.399278 3.488797 0.000000 36 H 7.763646 9.348638 8.016777 5.250606 5.199771 37 H 9.098674 9.414525 9.050779 5.696823 6.828816 38 H 10.984079 10.350719 10.832948 7.057660 8.936626 39 H 9.377410 8.350093 9.752948 4.963980 8.038074 40 H 7.067324 7.169758 7.724772 2.691117 5.585017 41 H 3.358320 5.064721 5.006538 3.154337 4.414028 42 H 3.376735 6.943495 5.222052 6.904324 5.947151 43 H 2.129379 6.934181 3.784969 6.532446 4.530452 44 H 2.971930 5.153365 2.541347 3.533719 2.451207 45 H 4.131001 4.682226 3.705240 2.395421 3.255543 46 H 4.353274 7.438489 6.391879 2.552956 3.054030 47 H 4.500950 8.579717 6.691623 3.837350 2.508586 48 H 3.199569 7.595353 5.774845 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263650 0.000000 38 H 4.686216 2.449351 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466019 0.000000 41 H 8.175918 8.844799 10.138272 7.348478 5.422756 42 H 10.993711 12.213735 13.900962 11.566767 9.466302 43 H 9.610305 11.099054 13.062630 11.485759 9.182470 44 H 5.522575 6.719432 8.685146 7.983211 5.777278 45 H 4.826422 5.503049 7.206561 6.318580 4.272339 46 H 5.800039 6.802178 8.358534 6.287275 3.970775 47 H 5.429699 6.936661 8.818349 7.499684 5.133009 48 H 6.718217 8.072420 9.857026 7.990486 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657592 6.246430 4.715530 0.000000 45 H 4.478318 7.181645 6.118507 1.767090 0.000000 46 H 3.371529 6.436926 6.187926 4.651634 4.331887 47 H 4.720234 6.816440 6.074740 4.766738 4.906382 48 H 3.315819 5.104010 4.705292 4.427655 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467017580 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068497425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000014 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000085 0.000005658 0.000002220 2 9 0.000002994 0.000004266 0.000001931 3 9 -0.000002629 -0.000002470 -0.000001369 4 8 -0.000000993 -0.000001281 -0.000000723 5 7 0.000004791 -0.000001054 -0.000000009 6 7 0.000004624 -0.000003884 -0.000000859 7 7 0.000007303 -0.000003144 -0.000000220 8 7 -0.000001436 0.000001219 0.000000407 9 7 -0.000003612 -0.000007470 -0.000003284 10 6 0.000006208 -0.000004561 -0.000001136 11 6 0.000006438 -0.000001008 0.000000470 12 6 0.000003115 0.000000530 0.000000600 13 6 0.000000135 0.000000759 0.000000177 14 6 -0.000001046 0.000003262 0.000001054 15 6 -0.000004066 0.000003408 0.000000805 16 6 -0.000000959 0.000003206 0.000001091 17 6 -0.000000186 0.000003972 0.000001465 18 6 -0.000001074 0.000001698 0.000000684 19 6 -0.000003177 -0.000005905 -0.000002655 20 6 -0.000001649 -0.000000251 -0.000000252 21 6 -0.000000864 -0.000000006 -0.000000290 22 6 -0.000001564 -0.000001820 -0.000000884 23 6 -0.000002646 -0.000004010 -0.000001850 24 6 -0.000003370 -0.000004200 -0.000002156 25 6 -0.000003073 -0.000002279 -0.000001242 26 6 0.000000181 0.000000909 0.000000249 27 6 -0.000001370 -0.000000833 -0.000000343 28 6 -0.000001379 -0.000000786 -0.000000281 29 6 -0.000000056 0.000001070 0.000000280 30 6 0.000001267 0.000002775 0.000001370 31 6 0.000001439 0.000002573 0.000001293 32 1 0.000006595 -0.000006719 -0.000001789 33 1 0.000006924 0.000000894 0.000001235 34 1 -0.000001365 -0.000001264 -0.000000523 35 1 -0.000000112 0.000004747 0.000001827 36 1 0.000000131 0.000004885 0.000001851 37 1 0.000000198 0.000001506 0.000000623 38 1 -0.000000788 -0.000001726 -0.000000721 39 1 -0.000004406 -0.000005841 -0.000002792 40 1 -0.000003478 -0.000002525 -0.000001390 41 1 -0.000002317 -0.000002252 -0.000001196 42 1 -0.000000183 0.000001073 0.000000333 43 1 0.000002428 0.000004166 0.000001884 44 1 0.000004084 0.000002339 0.000001394 45 1 0.000003140 0.000000080 0.000000461 46 1 -0.000005035 0.000001761 0.000000073 47 1 -0.000005001 0.000005034 0.000001339 48 1 -0.000004249 0.000003498 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000052 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 60 DE= 3.68D-11 DEPred=-1.44D-11 R=-2.56D+00 Trust test=-2.56D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00173 0.00238 0.00312 0.00350 0.00690 Eigenvalues --- 0.00846 0.01141 0.01341 0.01685 0.01778 Eigenvalues --- 0.01832 0.01896 0.01947 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02239 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02277 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02560 Eigenvalues --- 0.02582 0.02667 0.03581 0.03854 0.04710 Eigenvalues --- 0.04836 0.04975 0.05383 0.05452 0.05603 Eigenvalues --- 0.05697 0.05960 0.05975 0.06560 0.06969 Eigenvalues --- 0.07543 0.08330 0.08504 0.09610 0.12753 Eigenvalues --- 0.15151 0.15565 0.15767 0.15896 0.15981 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16021 Eigenvalues --- 0.16028 0.16077 0.16160 0.16442 0.17071 Eigenvalues --- 0.19219 0.19474 0.20713 0.22059 0.22260 Eigenvalues --- 0.22821 0.22909 0.23113 0.23610 0.24025 Eigenvalues --- 0.24234 0.24633 0.24951 0.25002 0.25059 Eigenvalues --- 0.25207 0.25666 0.25830 0.26393 0.26432 Eigenvalues --- 0.29533 0.30052 0.30516 0.31427 0.32648 Eigenvalues --- 0.33737 0.34164 0.34839 0.34959 0.35000 Eigenvalues --- 0.35079 0.35169 0.35384 0.35848 0.35950 Eigenvalues --- 0.35986 0.35999 0.36035 0.36089 0.36182 Eigenvalues --- 0.36405 0.36492 0.36618 0.37183 0.38518 Eigenvalues --- 0.39177 0.40188 0.41508 0.42369 0.42928 Eigenvalues --- 0.43241 0.43882 0.46124 0.46367 0.46898 Eigenvalues --- 0.47189 0.47426 0.47627 0.47986 0.48353 Eigenvalues --- 0.48845 0.49432 0.50487 0.52302 0.52752 Eigenvalues --- 0.53529 0.53916 0.54547 0.55820 0.60173 Eigenvalues --- 0.63669 0.67380 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-5.00227155D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41348 0.58652 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 0.00000 0.00000 2.49190 R13 2.45954 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-0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.865370D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103200 6.706967 2 9 0 -1.697975 11.030852 3.033309 3 9 0 2.321149 9.169678 -0.074235 4 8 0 1.177309 8.315312 4.492345 5 7 0 1.079642 11.286671 4.980771 6 7 0 2.365440 11.070327 5.325524 7 7 0 2.158583 13.025055 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.014998 12.028588 10 6 0 2.968302 12.140091 4.844130 11 6 0 0.977260 12.448358 4.315561 12 6 0 0.046909 10.313808 5.240854 13 6 0 0.063480 9.133612 4.239506 14 6 0 -1.258130 8.319260 4.395882 15 6 0 -1.262500 7.089584 3.487096 16 6 0 -1.427897 7.895383 5.824325 17 6 0 -2.170521 7.374874 8.072298 18 6 0 -0.877201 7.027847 7.795478 19 6 0 2.820725 4.525145 11.313067 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209359 6.270747 10.078595 22 6 0 0.686375 5.659839 10.934073 23 6 0 1.889805 5.153196 10.432555 24 6 0 2.181355 5.264823 9.070377 25 6 0 1.275695 5.875474 8.223211 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221335 9.171606 1.995013 28 6 0 1.317706 9.627938 0.693631 29 6 0 0.424065 10.533383 0.153379 30 6 0 -0.604302 11.000351 0.960176 31 6 0 -0.697945 10.542407 2.259037 32 1 0 4.028996 12.289445 4.960309 33 1 0 0.037498 12.824259 3.946780 34 1 0 0.991856 7.854073 5.328293 35 1 0 -2.085136 8.975079 4.125309 36 1 0 -2.727348 7.232248 8.982028 37 1 0 -1.127555 6.672545 10.482520 38 1 0 0.464506 5.577949 11.988014 39 1 0 3.110653 4.872276 8.683970 40 1 0 1.494882 5.956668 7.169167 41 1 0 1.937677 8.464725 2.381707 42 1 0 0.534555 10.864821 -0.868155 43 1 0 -1.328848 11.713566 0.596328 44 1 0 -0.907561 10.831526 5.209437 45 1 0 0.199128 9.921044 6.243299 46 1 0 -0.412077 6.452175 3.721667 47 1 0 -2.178028 6.518115 3.627612 48 1 0 -1.197668 7.387409 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382595 3.401941 5.619260 3.012818 0.000000 6 N 6.201957 4.665527 5.724668 3.113832 1.348680 7 N 7.487690 4.498767 5.767245 4.819050 2.185702 8 N 2.551101 5.225481 7.390726 2.793670 4.523558 9 N 9.328374 12.568335 13.214625 9.002576 10.430051 10 C 7.364368 5.126756 5.782082 4.237965 2.077026 11 C 6.297014 3.287913 5.641462 4.141659 1.342573 12 C 3.966833 2.903795 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789334 2.437352 3.822669 15 C 3.752979 3.991135 5.463736 2.909571 5.033114 16 C 1.731165 4.206409 7.104378 2.955945 4.301183 17 C 1.711870 6.243467 9.474303 4.990836 5.951744 18 C 2.538386 6.275027 8.760665 4.097470 5.467119 19 C 8.171588 11.458502 12.308205 7.974235 9.425899 20 C 3.975443 7.546964 9.488462 4.771020 6.242613 21 C 4.688199 8.631954 10.857588 6.108133 7.266968 22 C 6.059624 9.846572 11.669375 6.984871 8.201080 23 C 6.749036 10.107811 11.256589 6.767032 8.246079 24 C 6.283986 9.205567 9.944413 5.592134 7.362153 25 C 4.971895 7.896563 8.988457 4.458907 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613479 2.343369 2.640425 3.661738 28 C 7.503056 4.066521 1.344068 4.021558 4.603002 29 C 7.740922 3.611721 2.347430 4.930907 4.929598 30 C 6.833825 2.344127 3.602726 4.781191 4.368389 31 C 5.531204 1.355778 4.055056 3.669359 3.334903 32 H 8.283852 6.172161 6.164116 4.913740 3.115231 33 H 6.208953 2.657556 5.894030 4.682671 2.125883 34 H 4.138773 4.753322 5.717092 0.972596 3.451262 35 H 2.844880 2.359780 6.090106 3.348664 4.011370 36 H 2.442369 7.132760 10.547836 6.047861 6.851392 37 H 4.410475 8.649332 11.383071 6.625200 7.512065 38 H 6.753046 10.705009 12.721851 8.011635 9.059214 39 H 7.106784 9.642662 9.787600 5.758649 7.680049 40 H 4.915171 7.283337 7.966995 3.581819 5.776715 41 H 6.501282 4.497506 2.583729 2.248395 3.931251 42 H 8.764869 4.498131 2.587612 5.970602 5.889398 43 H 7.269889 2.557583 4.499277 5.745250 5.020598 44 H 3.696818 2.323794 6.411201 3.345480 2.051443 45 H 3.624933 3.890335 6.706620 2.569251 2.057721 46 H 4.223802 4.805377 5.409641 2.567367 5.213724 47 H 3.538346 4.576947 6.401331 3.903327 5.931490 48 H 4.648438 3.724847 4.678740 3.271839 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688060 0.000000 9 N 9.806973 12.012249 7.606817 0.000000 10 C 1.318931 1.355931 6.152066 10.862972 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289166 9.910105 3.468032 13 C 3.198330 4.419677 2.953897 9.960679 4.224036 14 C 4.643583 5.818272 2.463263 10.008185 5.715103 15 C 5.691053 6.889045 3.133086 10.287436 6.726727 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463442 8.097440 2.300813 7.744383 7.715949 18 C 5.740822 7.617393 1.376349 6.843739 7.045097 19 C 8.882419 11.095666 6.465061 1.159412 9.992815 20 C 6.220455 8.289006 2.455742 5.377784 7.515786 21 C 7.228917 9.254524 3.729602 4.819513 8.482120 22 C 7.971729 10.079769 4.867796 3.501345 9.180865 23 C 7.830736 10.036694 5.070826 2.586424 9.011679 24 C 6.910983 9.155694 4.228669 3.501574 8.108623 25 C 6.047366 8.245411 2.849238 4.820629 7.316320 26 C 3.621385 4.165715 4.409969 11.310403 4.258631 27 C 4.000802 4.543346 5.167451 11.524434 4.470041 28 C 4.963130 4.962412 6.510138 12.848772 5.124648 29 C 5.550525 5.068372 7.178637 13.908674 5.572952 30 C 5.280201 4.722978 6.658394 13.740034 5.398852 31 C 4.366505 4.258741 5.336328 12.503068 4.762003 32 H 2.094528 2.144695 6.882985 10.891800 1.077439 33 H 3.224364 2.146997 6.088931 12.467841 3.140531 34 H 3.497289 5.417259 1.961383 8.143441 4.744545 35 H 5.063418 5.866767 3.314894 10.914416 6.005934 36 H 7.351011 8.954512 3.340553 7.705684 8.581933 37 H 7.624704 9.511785 4.075891 5.620153 8.857853 38 H 8.841298 10.899431 5.825718 3.483151 10.018273 39 H 7.088747 9.347398 4.861800 3.484095 8.221057 40 H 5.505124 7.690784 2.492031 5.632002 6.768418 41 H 3.954516 4.918835 4.919460 10.749414 4.542470 42 H 6.461891 5.754199 8.247111 14.916527 6.338741 43 H 6.035463 5.191760 7.413521 14.629842 6.057330 44 H 3.283753 3.899735 3.763652 10.633792 4.107080 45 H 2.618410 4.195357 2.695679 8.930916 3.814469 46 H 5.622658 7.074698 2.924632 9.531938 6.711131 47 H 6.651965 7.841418 3.442837 10.486316 7.718241 48 H 5.879934 6.795551 4.132810 11.228149 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866800 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054207 4.644502 4.772234 3.903890 4.682945 18 C 6.703043 4.263522 4.238404 3.656515 4.326017 19 C 10.730366 8.835975 8.881196 8.881431 9.192111 20 C 7.544418 5.242691 5.249834 4.912717 5.438188 21 C 8.531325 6.309973 6.508871 6.131032 6.725137 22 C 9.485426 7.381131 7.567849 7.321309 7.829416 23 C 9.563981 7.548638 7.585053 7.508320 7.869309 24 C 8.698350 6.686804 6.541425 6.558242 6.809032 25 C 7.652555 5.486636 5.287233 5.200077 5.508837 26 C 3.289613 2.527682 1.516853 2.516190 3.004267 27 C 4.022638 3.635847 2.525830 3.555055 3.567992 28 C 4.603156 4.771014 3.793503 4.696193 4.572106 29 C 4.614858 5.106159 4.334260 5.072569 5.081134 30 C 3.982043 4.384018 3.832055 4.406792 4.702409 31 C 3.266229 3.081930 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118999 6.635860 7.563653 33 H 1.077243 2.824373 3.702329 4.709072 5.898119 34 H 4.704604 2.636450 1.919521 2.479562 3.009414 35 H 4.634450 2.753588 2.157481 1.089609 2.153866 36 H 7.918828 5.584702 5.821978 4.936895 5.688622 37 H 8.707562 6.489470 6.815471 6.306812 7.009143 38 H 10.311740 8.253904 8.534808 8.253650 8.805294 39 H 9.001743 7.131048 6.870044 7.025358 7.144818 40 H 7.110066 4.979928 4.552450 4.566402 4.737542 41 H 4.531172 3.894718 2.722396 3.780376 3.654317 42 H 5.438243 6.153162 5.413612 6.115855 6.037386 43 H 4.437426 5.042187 4.676268 5.095383 5.453637 44 H 2.639263 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183622 4.175021 2.772078 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818358 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015043 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534409 7.363121 28 C 6.071582 8.466921 7.874917 11.877288 8.739319 29 C 6.522917 8.911641 8.507864 12.898897 9.517922 30 C 5.829158 8.135072 7.910538 12.682328 9.047121 31 C 4.500094 6.782016 6.560216 11.426458 7.714715 32 H 7.059178 8.501264 7.732617 10.104544 8.038557 33 H 5.474156 7.182691 7.017659 11.440447 8.010805 34 H 2.470417 4.214240 3.203595 7.088303 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634625 2.667530 3.396653 39 H 6.157530 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268738 9.801493 6.920573 42 H 7.580111 9.971403 9.579873 13.921215 10.586377 43 H 6.474588 8.684630 8.601611 13.555104 9.809006 44 H 3.044631 4.662562 4.599620 9.535453 5.744045 45 H 2.631740 3.929816 3.455189 7.854365 4.314534 46 H 2.745161 4.782414 4.140492 8.473122 5.014409 47 H 2.699094 4.526514 4.395803 9.382200 5.560862 48 H 3.427876 5.713622 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015540 9.053888 8.999618 7.885105 6.674502 27 C 8.706674 9.619017 9.369449 8.139125 7.046835 28 C 10.083660 11.000502 10.732998 9.484331 8.412926 29 C 10.820407 11.834003 11.694283 10.505173 9.356473 30 C 10.279625 11.387078 11.407705 10.316565 9.085726 31 C 8.923636 10.050476 10.126521 9.085021 7.826039 32 H 8.965781 9.529462 9.243790 8.345762 7.704948 33 H 8.978230 10.028570 10.214769 9.380428 8.252672 34 H 5.149292 6.027666 5.844188 4.703436 3.517949 35 H 6.802468 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235146 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087140 8.705439 7.418697 6.423832 42 H 11.894968 12.899903 12.734418 11.525899 10.396913 43 H 10.990493 12.148157 12.253552 11.212373 9.951699 44 H 6.707972 7.877718 8.206683 7.445565 6.197733 45 H 5.310464 6.355993 6.568153 5.796722 4.630949 46 H 6.362747 7.338474 7.212629 6.061715 4.842009 47 H 6.749225 7.894670 8.044720 7.085100 5.784524 48 H 7.780707 8.868334 8.852751 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138766 5.137787 5.713077 6.259861 6.255420 33 H 3.393754 4.307289 4.736916 4.448308 3.557858 34 H 3.181747 3.591561 4.973215 5.854983 5.614912 35 H 2.709670 3.938215 4.876676 4.949811 4.038894 36 H 7.234991 8.256609 9.528867 9.938508 9.113508 37 H 8.326236 9.154254 10.513610 11.135742 10.472761 38 H 10.034507 10.646466 12.028859 12.830299 12.335234 39 H 8.101114 8.172876 9.469767 10.584747 10.536184 40 H 5.845698 6.097747 7.445950 8.444777 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197625 5.176190 5.236969 4.263412 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360042 3.611741 4.716632 5.485260 5.324348 47 H 3.995958 4.611080 5.522626 5.912999 5.448143 48 H 2.664145 3.038889 3.795300 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717778 0.000000 33 H 2.931928 4.152748 0.000000 34 H 4.416209 5.388150 5.246154 0.000000 35 H 2.804244 7.004631 4.399277 3.488797 0.000000 36 H 7.763648 9.348671 8.016775 5.250612 5.199771 37 H 9.098684 9.414584 9.050791 5.696838 6.828817 38 H 10.984085 10.350769 10.832949 7.057671 8.936627 39 H 9.377396 8.350054 9.752911 4.963968 8.038072 40 H 7.067310 7.169717 7.724736 2.691096 5.585016 41 H 3.358320 5.064710 5.006563 3.154338 4.414027 42 H 3.376735 6.943462 5.222075 6.904325 5.947150 43 H 2.129379 6.934151 3.784980 6.532446 4.530452 44 H 2.971933 5.153366 2.541343 3.533715 2.451207 45 H 4.131001 4.682229 3.705236 2.395417 3.255548 46 H 4.353275 7.438486 6.391889 2.552958 3.054030 47 H 4.500952 8.579713 6.691627 3.837351 2.508586 48 H 3.199571 7.595343 5.774857 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844814 10.138287 7.348475 5.422748 42 H 10.993712 12.213747 13.900972 11.566761 9.466295 43 H 9.610306 11.099063 13.062635 11.485746 9.182458 44 H 5.522579 6.719443 8.685145 7.983175 5.777241 45 H 4.826440 5.503074 7.206571 6.318537 4.272293 46 H 5.800034 6.802176 8.358538 6.287301 3.970803 47 H 5.429688 6.936649 8.818346 7.499712 5.133040 48 H 6.718211 8.072418 9.857029 7.990506 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715533 0.000000 45 H 4.478316 7.181643 6.118507 1.767090 0.000000 46 H 3.371527 6.436927 6.187928 4.651632 4.331888 47 H 4.720233 6.816442 6.074743 4.766736 4.906385 48 H 3.315818 5.104011 4.705295 4.427656 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6467500950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068980776 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1338 257. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000062 0.000005699 0.000002224 2 9 0.000002908 0.000004288 0.000001998 3 9 -0.000002719 -0.000002430 -0.000001286 4 8 -0.000001062 -0.000001355 -0.000000657 5 7 0.000004626 -0.000001271 0.000000070 6 7 0.000004654 -0.000003765 -0.000000838 7 7 0.000007449 -0.000003174 -0.000000224 8 7 -0.000001449 0.000001233 0.000000394 9 7 -0.000003620 -0.000007471 -0.000003300 10 6 0.000006221 -0.000004553 -0.000001154 11 6 0.000006476 -0.000000898 0.000000421 12 6 0.000003109 0.000000549 0.000000595 13 6 0.000000265 0.000000828 0.000000315 14 6 -0.000001118 0.000003178 0.000001043 15 6 -0.000004039 0.000003379 0.000000799 16 6 -0.000000888 0.000003171 0.000001107 17 6 -0.000000178 0.000004005 0.000001512 18 6 -0.000001118 0.000001712 0.000000542 19 6 -0.000003230 -0.000005883 -0.000002689 20 6 -0.000001647 -0.000000229 -0.000000314 21 6 -0.000000840 -0.000000035 -0.000000161 22 6 -0.000001403 -0.000001869 -0.000000881 23 6 -0.000002697 -0.000003976 -0.000001854 24 6 -0.000003431 -0.000004219 -0.000002074 25 6 -0.000002963 -0.000002345 -0.000001241 26 6 0.000000122 0.000000888 0.000000334 27 6 -0.000001294 -0.000000847 -0.000000455 28 6 -0.000001380 -0.000000723 -0.000000447 29 6 -0.000000064 0.000001028 0.000000379 30 6 0.000001360 0.000002736 0.000001257 31 6 0.000001486 0.000002586 0.000001199 32 1 0.000006561 -0.000006718 -0.000001777 33 1 0.000006862 0.000000884 0.000001193 34 1 -0.000001332 -0.000001185 -0.000000608 35 1 -0.000000127 0.000004761 0.000001827 36 1 0.000000126 0.000004861 0.000001869 37 1 0.000000162 0.000001564 0.000000629 38 1 -0.000000781 -0.000001705 -0.000000762 39 1 -0.000004435 -0.000005850 -0.000002792 40 1 -0.000003509 -0.000002532 -0.000001398 41 1 -0.000002290 -0.000002270 -0.000001157 42 1 -0.000000185 0.000001055 0.000000384 43 1 0.000002419 0.000004164 0.000001895 44 1 0.000004100 0.000002340 0.000001406 45 1 0.000003137 0.000000072 0.000000426 46 1 -0.000005057 0.000001772 0.000000067 47 1 -0.000005006 0.000005043 0.000001339 48 1 -0.000004243 0.000003504 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000018 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 61 DE= 2.68D-11 DEPred=-1.87D-11 R=-1.44D+00 Trust test=-1.44D+00 RLast= 5.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00210 0.00233 0.00292 0.00345 0.00687 Eigenvalues --- 0.00845 0.01135 0.01332 0.01684 0.01775 Eigenvalues --- 0.01829 0.01890 0.01947 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02276 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02556 Eigenvalues --- 0.02583 0.02664 0.03581 0.03831 0.04709 Eigenvalues --- 0.04833 0.04968 0.05383 0.05450 0.05604 Eigenvalues --- 0.05697 0.05954 0.05977 0.06553 0.06910 Eigenvalues --- 0.07526 0.08292 0.08466 0.09612 0.12748 Eigenvalues --- 0.15143 0.15540 0.15757 0.15895 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16017 Eigenvalues --- 0.16028 0.16077 0.16161 0.16438 0.17071 Eigenvalues --- 0.19213 0.19470 0.20776 0.22059 0.22258 Eigenvalues --- 0.22802 0.22892 0.23106 0.23608 0.24030 Eigenvalues --- 0.24239 0.24633 0.24953 0.25000 0.25054 Eigenvalues --- 0.25215 0.25672 0.25814 0.26369 0.26424 Eigenvalues --- 0.29490 0.30047 0.30506 0.31413 0.32643 Eigenvalues --- 0.33723 0.34190 0.34831 0.34955 0.34999 Eigenvalues --- 0.35075 0.35152 0.35382 0.35846 0.35949 Eigenvalues --- 0.35987 0.36000 0.36036 0.36086 0.36179 Eigenvalues --- 0.36404 0.36491 0.36609 0.37204 0.38536 Eigenvalues --- 0.39182 0.40223 0.41472 0.42379 0.42919 Eigenvalues --- 0.43221 0.43907 0.46114 0.46353 0.46906 Eigenvalues --- 0.47182 0.47414 0.47627 0.47990 0.48346 Eigenvalues --- 0.48843 0.49446 0.50494 0.52234 0.52768 Eigenvalues --- 0.53506 0.53896 0.54543 0.55817 0.60178 Eigenvalues --- 0.63661 0.67445 1.29042 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-2.81625082D-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= 2.10243335D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24372 -0.00000 0.00000 -0.00000 -0.00000 1.24372 D6 -0.85110 0.00000 0.00000 -0.00000 -0.00000 -0.85110 D7 -2.93436 0.00000 0.00000 -0.00000 -0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-7.448424D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103201 6.706966 2 9 0 -1.697974 11.030850 3.033311 3 9 0 2.321151 9.169683 -0.074235 4 8 0 1.177310 8.315310 4.492344 5 7 0 1.079640 11.286671 4.980771 6 7 0 2.365440 11.070327 5.325517 7 7 0 2.158575 13.025060 4.211879 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577039 4.014996 12.028589 10 6 0 2.968298 12.140095 4.844125 11 6 0 0.977253 12.448360 4.315566 12 6 0 0.046909 10.313805 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258128 8.319258 4.395881 15 6 0 -1.262497 7.089581 3.487094 16 6 0 -1.427897 7.895381 5.824324 17 6 0 -2.170519 7.374876 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820722 4.525143 11.313068 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209355 6.270757 10.078597 22 6 0 0.686378 5.659848 10.934075 23 6 0 1.889804 5.153196 10.432555 24 6 0 2.181349 5.264813 9.070376 25 6 0 1.275690 5.875464 8.223210 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995013 28 6 0 1.317708 9.627942 0.693632 29 6 0 0.424066 10.533387 0.153380 30 6 0 -0.604301 11.000353 0.960178 31 6 0 -0.697944 10.542407 2.259039 32 1 0 4.028992 12.289450 4.960300 33 1 0 0.037489 12.824261 3.946790 34 1 0 0.991858 7.854071 5.328292 35 1 0 -2.085135 8.975076 4.125307 36 1 0 -2.727347 7.232252 8.982028 37 1 0 -1.127548 6.672563 10.482522 38 1 0 0.464512 5.577966 11.988017 39 1 0 3.110644 4.872258 8.683968 40 1 0 1.494874 5.956651 7.169165 41 1 0 1.937679 8.464727 2.381706 42 1 0 0.534557 10.864826 -0.868153 43 1 0 -1.328847 11.713568 0.596330 44 1 0 -0.907561 10.831522 5.209440 45 1 0 0.199131 9.921041 6.243299 46 1 0 -0.412075 6.452173 3.721667 47 1 0 -2.178025 6.518112 3.627609 48 1 0 -1.197664 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382591 3.401938 5.619259 3.012820 0.000000 6 N 6.201956 4.665523 5.724660 3.113832 1.348680 7 N 7.487685 4.498763 5.767247 4.819054 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523559 9 N 9.328373 12.568334 13.214628 9.002577 10.430053 10 C 7.364366 5.126751 5.782076 4.237967 2.077026 11 C 6.297007 3.287910 5.641466 4.141663 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752981 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955945 4.301182 17 C 1.711870 6.243464 9.474303 4.990836 5.951740 18 C 2.538386 6.275025 8.760666 4.097470 5.467118 19 C 8.171588 11.458500 12.308208 7.974236 9.425901 20 C 3.975442 7.546962 9.488464 4.771020 6.242613 21 C 4.688199 8.631949 10.857588 6.108130 7.266962 22 C 6.059624 9.846567 11.669375 6.984869 8.201075 23 C 6.749036 10.107809 11.256592 6.767032 8.246080 24 C 6.283986 9.205569 9.944418 5.592138 7.362161 25 C 4.971895 7.896565 8.988462 4.458911 6.311339 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740921 3.611721 2.347430 4.930907 4.929595 30 C 6.833823 2.344127 3.602726 4.781191 4.368386 31 C 5.531202 1.355778 4.055056 3.669359 3.334900 32 H 8.283851 6.172156 6.164107 4.913742 3.115231 33 H 6.208943 2.657556 5.894039 4.682676 2.125883 34 H 4.138773 4.753322 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442370 7.132755 10.547837 6.047861 6.851388 37 H 4.410474 8.649324 11.383068 6.625196 7.512052 38 H 6.753046 10.705002 12.721850 8.011632 9.059205 39 H 7.106784 9.642666 9.787608 5.758654 7.680061 40 H 4.915170 7.283342 7.967003 3.581828 5.776729 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764867 4.498131 2.587612 5.970603 5.889395 43 H 7.269886 2.557583 4.499277 5.745250 5.020594 44 H 3.696811 2.323795 6.411202 3.345480 2.051443 45 H 3.624932 3.890335 6.706619 2.569250 2.057722 46 H 4.223803 4.805379 5.409645 2.567366 5.213725 47 H 3.538350 4.576947 6.401333 3.903327 5.931490 48 H 4.648440 3.724849 4.678741 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688062 0.000000 9 N 9.806980 12.012254 7.606816 0.000000 10 C 1.318931 1.355931 6.152070 10.862980 0.000000 11 C 2.201372 1.318656 5.760549 11.720548 2.082946 12 C 2.440303 3.587315 3.289165 9.910104 3.468032 13 C 3.198329 4.419678 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463263 10.008185 5.715103 15 C 5.691052 6.889046 3.133085 10.287435 6.726727 16 C 4.971770 6.463464 1.301534 8.865646 6.189097 17 C 6.463443 8.097436 2.300813 7.744383 7.715948 18 C 5.740825 7.617392 1.376348 6.843739 7.045099 19 C 8.882425 11.095670 6.465061 1.159412 9.992822 20 C 6.220459 8.289006 2.455742 5.377784 7.515790 21 C 7.228915 9.254517 3.729601 4.819513 8.482117 22 C 7.971729 10.079763 4.867795 3.501345 9.180864 23 C 7.830742 10.036698 5.070826 2.586424 9.011685 24 C 6.910995 9.155706 4.228669 3.501574 8.108637 25 C 6.047378 8.245422 2.849238 4.820629 7.316334 26 C 3.621380 4.165715 4.409970 11.310403 4.258628 27 C 4.000796 4.543347 5.167452 11.524436 4.470037 28 C 4.963122 4.962412 6.510139 12.848774 5.124642 29 C 5.550517 5.068369 7.178637 13.908675 5.572945 30 C 5.280194 4.722974 6.658395 13.740034 5.398844 31 C 4.366499 4.258738 5.336328 12.503068 4.761997 32 H 2.094528 2.144695 6.882989 10.891811 1.077439 33 H 3.224364 2.146997 6.088930 12.467840 3.140531 34 H 3.497291 5.417263 1.961384 8.143442 4.744549 35 H 5.063417 5.866765 3.314894 10.914416 6.005933 36 H 7.351012 8.954506 3.340553 7.705683 8.581931 37 H 7.624696 9.511770 4.075890 5.620154 8.857843 38 H 8.841294 10.899421 5.825717 3.483151 10.018268 39 H 7.088765 9.347416 4.861800 3.484094 8.221077 40 H 5.505144 7.690802 2.492032 5.632002 6.768439 41 H 3.954511 4.918838 4.919461 10.749417 4.542468 42 H 6.461882 5.754196 8.247112 14.916529 6.338732 43 H 6.035456 5.191755 7.413521 14.629842 6.057321 44 H 3.283754 3.899734 3.763649 10.633789 4.107080 45 H 2.618411 4.195357 2.695679 8.930914 3.814470 46 H 5.622657 7.074701 2.924630 9.531937 6.711132 47 H 6.651964 7.841418 3.442837 10.486316 7.718241 48 H 5.879931 6.795551 4.132809 11.228148 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054201 4.644498 4.772233 3.903890 4.682946 18 C 6.703040 4.263519 4.238403 3.656515 4.326017 19 C 10.730367 8.835973 8.881196 8.881431 9.192110 20 C 7.544416 5.242689 5.249833 4.912716 5.438188 21 C 8.531316 6.309965 6.508868 6.131031 6.725138 22 C 9.485419 7.381125 7.567846 7.321308 7.829417 23 C 9.563981 7.548636 7.585053 7.508320 7.869309 24 C 8.698357 6.686807 6.541427 6.558243 6.809030 25 C 7.652562 5.486640 5.287236 5.200078 5.508835 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022642 3.635847 2.525830 3.555055 3.567993 28 C 4.603160 4.771013 3.793503 4.696193 4.572107 29 C 4.614860 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406792 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702332 4.709072 5.898122 34 H 4.704607 2.636449 1.919521 2.479562 3.009413 35 H 4.634449 2.753588 2.157482 1.089609 2.153866 36 H 7.918820 5.584698 5.821977 4.936895 5.688623 37 H 8.707546 6.489458 6.815465 6.306810 7.009146 38 H 10.311728 8.253895 8.534804 8.253649 8.805296 39 H 9.001757 7.131054 6.870049 7.025359 7.144815 40 H 7.110081 4.979937 4.552456 4.566403 4.737538 41 H 4.531177 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153162 5.413612 6.115856 6.037389 43 H 4.437424 5.042186 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183625 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828128 7.187929 6.530310 10.534411 7.363122 28 C 6.071582 8.466920 7.874917 11.877290 8.739320 29 C 6.522917 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910537 12.682328 9.047120 31 C 4.500093 6.782014 6.560215 11.426457 7.714714 32 H 7.059179 8.501265 7.732620 10.104555 8.038563 33 H 5.474153 7.182681 7.017654 11.440445 8.010801 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801496 6.920575 42 H 7.580111 9.971402 9.579873 13.921217 10.586377 43 H 6.474587 8.684627 8.601609 13.555104 9.809005 44 H 3.044628 4.662555 4.599614 9.535449 5.744040 45 H 2.631740 3.929813 3.455187 7.854363 4.314531 46 H 2.745161 4.782415 4.140491 8.473121 5.014409 47 H 2.699095 4.526517 4.395804 9.382200 5.560864 48 H 3.427876 5.713623 5.374979 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885108 6.674505 27 C 8.706672 9.619016 9.369451 8.139130 7.046840 28 C 10.083659 11.000501 10.732999 9.484335 8.412930 29 C 10.820405 11.834001 11.694284 10.505176 9.356477 30 C 10.279622 11.387075 11.407705 10.316568 9.085729 31 C 8.923632 10.050472 10.126521 9.085023 7.826041 32 H 8.965780 9.529463 9.243800 8.345779 7.704964 33 H 8.978218 10.028560 10.214767 9.380433 8.252677 34 H 5.149290 6.027664 5.844188 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909849 4.235146 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087141 8.705442 7.418702 6.423837 42 H 11.894966 12.899901 12.734419 11.525903 10.396917 43 H 10.990488 12.148153 12.253551 11.212376 9.951701 44 H 6.707962 7.877709 8.206679 7.445565 6.197733 45 H 5.310456 6.355986 6.568150 5.796724 4.630952 46 H 6.362748 7.338474 7.212628 6.061712 4.842006 47 H 6.749229 7.894674 8.044720 7.085098 5.784521 48 H 7.780708 8.868334 8.852750 7.736723 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138761 5.137781 5.713068 6.259850 6.255410 33 H 3.393760 4.307297 4.736925 4.448315 3.557863 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113506 37 H 8.326230 9.154250 10.513606 11.135737 10.472754 38 H 10.034503 10.646463 12.028857 12.830295 12.335229 39 H 8.101119 8.172882 9.469774 10.584754 10.536190 40 H 5.845705 6.097755 7.445958 8.444784 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360044 3.611744 4.716636 5.485263 5.324351 47 H 3.995958 4.611081 5.522627 5.913001 5.448144 48 H 2.664146 3.038889 3.795301 4.214919 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717771 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416209 5.388153 5.246157 0.000000 35 H 2.804244 7.004629 4.399276 3.488797 0.000000 36 H 7.763646 9.348671 8.016764 5.250612 5.199770 37 H 9.098677 9.414576 9.050773 5.696835 6.828815 38 H 10.984080 10.350765 10.832935 7.057669 8.936625 39 H 9.377401 8.350078 9.752922 4.963973 8.038073 40 H 7.067316 7.169740 7.724748 2.691104 5.585018 41 H 3.358320 5.064706 5.006571 3.154338 4.414027 42 H 3.376735 6.943450 5.222082 6.904325 5.947149 43 H 2.129379 6.934141 3.784983 6.532446 4.530451 44 H 2.971934 5.153366 2.541341 3.533714 2.451206 45 H 4.131001 4.682231 3.705235 2.395416 3.255550 46 H 4.353277 7.438487 6.391894 2.552956 3.054030 47 H 4.500952 8.579712 6.691629 3.837351 2.508586 48 H 3.199573 7.595340 5.774861 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844811 10.138286 7.348482 5.422756 42 H 10.993711 12.213742 13.900968 11.566768 9.466302 43 H 9.610303 11.099056 13.062629 11.485751 9.182464 44 H 5.522571 6.719429 8.685134 7.983179 5.777247 45 H 4.826437 5.503062 7.206561 6.318543 4.272302 46 H 5.800035 6.802178 8.358540 6.287297 3.970798 47 H 5.429692 6.936655 8.818350 7.499708 5.133034 48 H 6.718213 8.072419 9.857030 7.990503 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371530 6.436931 6.187930 4.651631 4.331887 47 H 4.720233 6.816443 6.074744 4.766735 4.906386 48 H 3.315817 5.104014 4.705298 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468629344 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070109146 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000005676 0.000002215 2 9 0.000002859 0.000004304 0.000002040 3 9 -0.000002751 -0.000002424 -0.000001251 4 8 -0.000001034 -0.000001349 -0.000000668 5 7 0.000004620 -0.000001240 0.000000083 6 7 0.000004767 -0.000003776 -0.000000809 7 7 0.000007383 -0.000003205 -0.000000237 8 7 -0.000001426 0.000001244 0.000000373 9 7 -0.000003656 -0.000007442 -0.000003333 10 6 0.000006173 -0.000004600 -0.000001115 11 6 0.000006498 -0.000000821 0.000000347 12 6 0.000003132 0.000000533 0.000000620 13 6 0.000000252 0.000000763 0.000000372 14 6 -0.000001113 0.000003181 0.000001052 15 6 -0.000004053 0.000003364 0.000000790 16 6 -0.000000925 0.000003215 0.000001103 17 6 -0.000000186 0.000004008 0.000001514 18 6 -0.000001127 0.000001715 0.000000557 19 6 -0.000003070 -0.000005989 -0.000002544 20 6 -0.000001666 -0.000000221 -0.000000352 21 6 -0.000000858 -0.000000046 -0.000000128 22 6 -0.000001478 -0.000001868 -0.000000847 23 6 -0.000002754 -0.000003938 -0.000001924 24 6 -0.000003399 -0.000004193 -0.000002137 25 6 -0.000002939 -0.000002337 -0.000001250 26 6 0.000000128 0.000000854 0.000000401 27 6 -0.000001233 -0.000000876 -0.000000517 28 6 -0.000001396 -0.000000683 -0.000000513 29 6 -0.000000062 0.000001000 0.000000434 30 6 0.000001392 0.000002733 0.000001206 31 6 0.000001464 0.000002647 0.000001101 32 1 0.000006575 -0.000006728 -0.000001768 33 1 0.000006848 0.000000889 0.000001185 34 1 -0.000001340 -0.000001185 -0.000000611 35 1 -0.000000128 0.000004764 0.000001820 36 1 0.000000115 0.000004853 0.000001874 37 1 0.000000148 0.000001542 0.000000624 38 1 -0.000000788 -0.000001729 -0.000000757 39 1 -0.000004421 -0.000005832 -0.000002783 40 1 -0.000003501 -0.000002511 -0.000001401 41 1 -0.000002291 -0.000002279 -0.000001141 42 1 -0.000000188 0.000001048 0.000000403 43 1 0.000002429 0.000004156 0.000001905 44 1 0.000004068 0.000002367 0.000001408 45 1 0.000003132 0.000000075 0.000000413 46 1 -0.000005047 0.000001770 0.000000071 47 1 -0.000004999 0.000005055 0.000001343 48 1 -0.000004242 0.000003511 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000183 RMS 0.000000036 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 62 Trust test= 0.00D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00183 0.00236 0.00314 0.00362 0.00687 Eigenvalues --- 0.00848 0.01137 0.01339 0.01684 0.01776 Eigenvalues --- 0.01829 0.01890 0.01946 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02228 0.02238 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02277 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02559 Eigenvalues --- 0.02583 0.02656 0.03583 0.03842 0.04711 Eigenvalues --- 0.04837 0.04964 0.05381 0.05450 0.05601 Eigenvalues --- 0.05697 0.05943 0.05968 0.06555 0.06912 Eigenvalues --- 0.07539 0.08321 0.08480 0.09607 0.12748 Eigenvalues --- 0.15106 0.15562 0.15763 0.15895 0.15982 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16019 Eigenvalues --- 0.16029 0.16077 0.16161 0.16447 0.17075 Eigenvalues --- 0.19209 0.19476 0.20730 0.22058 0.22250 Eigenvalues --- 0.22819 0.22890 0.23112 0.23610 0.24022 Eigenvalues --- 0.24230 0.24639 0.24952 0.25001 0.25045 Eigenvalues --- 0.25212 0.25667 0.25826 0.26419 0.26445 Eigenvalues --- 0.29518 0.30046 0.30516 0.31419 0.32653 Eigenvalues --- 0.33731 0.34172 0.34838 0.34957 0.34999 Eigenvalues --- 0.35077 0.35159 0.35383 0.35847 0.35950 Eigenvalues --- 0.35985 0.35999 0.36037 0.36088 0.36175 Eigenvalues --- 0.36404 0.36492 0.36611 0.37190 0.38524 Eigenvalues --- 0.39165 0.40231 0.41505 0.42371 0.42916 Eigenvalues --- 0.43206 0.43923 0.46114 0.46353 0.46919 Eigenvalues --- 0.47205 0.47421 0.47630 0.47984 0.48343 Eigenvalues --- 0.48843 0.49445 0.50505 0.52277 0.52800 Eigenvalues --- 0.53505 0.53879 0.54538 0.55807 0.60177 Eigenvalues --- 0.63643 0.67390 1.29075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-2.70911821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.83245482D-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 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -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 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.380318D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103175 6.706959 2 9 0 -1.697965 11.030865 3.033322 3 9 0 2.321129 9.169667 -0.074246 4 8 0 1.177305 8.315300 4.492337 5 7 0 1.079659 11.286662 4.980767 6 7 0 2.365461 11.070306 5.325501 7 7 0 2.158602 13.025044 4.211871 8 7 0 -0.480507 7.326307 6.511778 9 7 0 3.577048 4.015029 12.028604 10 6 0 2.968324 12.140070 4.844106 11 6 0 0.977276 12.448354 4.315566 12 6 0 0.046923 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258133 8.319266 4.395885 15 6 0 -1.262516 7.089592 3.487094 16 6 0 -1.427899 7.895384 5.824327 17 6 0 -2.170532 7.374848 8.072290 18 6 0 -0.877206 7.027841 7.795477 19 6 0 2.820729 4.525169 11.313080 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209385 6.270706 10.078590 22 6 0 0.686351 5.659805 10.934071 23 6 0 1.889807 5.153212 10.432564 24 6 0 2.181379 5.264881 9.070395 25 6 0 1.275717 5.875523 8.223225 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995007 28 6 0 1.317694 9.627934 0.693626 29 6 0 0.424057 10.533387 0.153380 30 6 0 -0.604303 11.000361 0.960183 31 6 0 -0.697943 10.542415 2.259044 32 1 0 4.029020 12.289416 4.960273 33 1 0 0.037513 12.824265 3.946801 34 1 0 0.991855 7.854066 5.328288 35 1 0 -2.085136 8.975091 4.125318 36 1 0 -2.727365 7.232211 8.982015 37 1 0 -1.127603 6.672464 10.482506 38 1 0 0.464463 5.577883 11.988005 39 1 0 3.110698 4.872372 8.683996 40 1 0 1.494923 5.956748 7.169188 41 1 0 1.937664 8.464712 2.381695 42 1 0 0.534544 10.864826 -0.868154 43 1 0 -1.328845 11.713582 0.596340 44 1 0 -0.907544 10.831527 5.209446 45 1 0 0.199146 9.921038 6.243299 46 1 0 -0.412095 6.452179 3.721658 47 1 0 -2.178046 6.518129 3.627614 48 1 0 -1.197689 7.387421 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849547 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647054 4.215471 4.784554 0.000000 5 N 5.382624 3.401936 5.619259 3.012820 0.000000 6 N 6.201989 4.665519 5.724654 3.113830 1.348680 7 N 7.487719 4.498760 5.767248 4.819055 2.185702 8 N 2.551101 5.225477 7.390728 2.793670 4.523552 9 N 9.328375 12.568326 13.214636 9.002578 10.430034 10 C 7.364400 5.126747 5.782071 4.237966 2.077026 11 C 6.297040 3.287909 5.641470 4.141666 1.342573 12 C 3.966859 2.903794 5.893333 2.414965 1.442444 13 C 3.993459 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752963 3.991134 5.463732 2.909571 5.033114 16 C 1.731166 4.206410 7.104377 2.955946 4.301187 17 C 1.711870 6.243475 9.474305 4.990844 5.951768 18 C 2.538386 6.275028 8.760669 4.097475 5.467126 19 C 8.171589 11.458493 12.308215 7.974238 9.425885 20 C 3.975443 7.546961 9.488468 4.771024 6.242613 21 C 4.688198 8.631963 10.857604 6.108150 7.266997 22 C 6.059624 9.846577 11.669391 6.984885 8.201100 23 C 6.749037 10.107804 11.256599 6.767034 8.246068 24 C 6.283988 9.205549 9.944413 5.592123 7.362112 25 C 4.971897 7.896546 8.988454 4.458893 6.311292 26 C 5.204115 2.363733 3.615437 2.349629 2.869892 27 C 6.352222 3.613478 2.343369 2.640425 3.661737 28 C 7.503058 4.066521 1.344068 4.021557 4.603001 29 C 7.740925 3.611721 2.347430 4.930907 4.929594 30 C 6.833831 2.344127 3.602726 4.781191 4.368385 31 C 5.531213 1.355778 4.055056 3.669359 3.334898 32 H 8.283885 6.172151 6.164098 4.913739 3.115231 33 H 6.208975 2.657558 5.894049 4.682681 2.125883 34 H 4.138780 4.753321 5.717094 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442368 7.132769 10.547839 6.047871 6.851423 37 H 4.410473 8.649354 11.383092 6.625227 7.512121 38 H 6.753044 10.705021 12.721872 8.011656 9.059250 39 H 7.106787 9.642634 9.787593 5.758626 7.679983 40 H 4.915175 7.283309 7.966982 3.581784 5.776644 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889395 43 H 7.269896 2.557583 4.499277 5.745250 5.020592 44 H 3.696845 2.323794 6.411202 3.345480 2.051443 45 H 3.624966 3.890335 6.706620 2.569252 2.057722 46 H 4.223788 4.805376 5.409635 2.567365 5.213723 47 H 3.538320 4.576947 6.401328 3.903326 5.931490 48 H 4.648423 3.724845 4.678738 3.271840 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850187 6.688054 0.000000 9 N 9.806960 12.012230 7.606818 0.000000 10 C 1.318931 1.355931 6.152063 10.862957 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289158 9.910089 3.468032 13 C 3.198326 4.419678 2.953894 9.960676 4.224033 14 C 4.643580 5.818272 2.463265 10.008189 5.715101 15 C 5.691049 6.889045 3.133096 10.287454 6.726724 16 C 4.971774 6.463468 1.301534 8.865648 6.189101 17 C 6.463474 8.097466 2.300813 7.744384 7.715980 18 C 5.740836 7.617402 1.376349 6.843740 7.045110 19 C 8.882409 11.095650 6.465062 1.159412 9.992804 20 C 6.220462 8.289007 2.455742 5.377785 7.515793 21 C 7.228959 9.254557 3.729604 4.819513 8.482163 22 C 7.971762 10.079794 4.867798 3.501346 9.180899 23 C 7.830731 10.036683 5.070827 2.586424 9.011673 24 C 6.910939 9.155649 4.228668 3.501574 8.108577 25 C 6.047324 8.245369 2.849236 4.820630 7.316278 26 C 3.621375 4.165714 4.409968 11.310402 4.258623 27 C 4.000790 4.543347 5.167452 11.524440 4.470032 28 C 4.963116 4.962412 6.510139 12.848779 5.124636 29 C 5.550511 5.068368 7.178637 13.908677 5.572939 30 C 5.280188 4.722971 6.658393 13.740032 5.398838 31 C 4.366494 4.258736 5.336326 12.503064 4.761991 32 H 2.094528 2.144695 6.882982 10.891788 1.077439 33 H 3.224364 2.146997 6.088924 12.467818 3.140531 34 H 3.497285 5.417260 1.961384 8.143442 4.744544 35 H 5.063416 5.866764 3.314893 10.914416 6.005931 36 H 7.351050 8.954544 3.340553 7.705685 8.581972 37 H 7.624776 9.511850 4.075895 5.620153 8.857928 38 H 8.841350 10.899476 5.825721 3.483152 10.018329 39 H 7.088671 9.347323 4.861798 3.484095 8.220977 40 H 5.505043 7.690709 2.492028 5.632002 6.768337 41 H 3.954507 4.918840 4.919461 10.749424 4.542465 42 H 6.461876 5.754195 8.247111 14.916532 6.338726 43 H 6.035450 5.191751 7.413519 14.629838 6.057315 44 H 3.283754 3.899734 3.763641 10.633773 4.107080 45 H 2.618414 4.195358 2.695669 8.930896 3.814471 46 H 5.622654 7.074698 2.924646 9.531963 6.711128 47 H 6.651962 7.841417 3.442847 10.486337 7.718238 48 H 5.879928 6.795549 4.132819 11.228169 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892108 2.503813 1.499648 2.477763 17 C 7.054228 4.644522 4.772242 3.903889 4.682936 18 C 6.703048 4.263526 4.238407 3.656517 4.326019 19 C 10.730348 8.835960 8.881193 8.881434 9.192128 20 C 7.544415 5.242688 5.249835 4.912718 5.438196 21 C 8.531350 6.309992 6.508885 6.131036 6.725138 22 C 9.485443 7.381143 7.567859 7.321313 7.829422 23 C 9.563967 7.548626 7.585051 7.508323 7.869324 24 C 8.698307 6.686770 6.541410 6.558244 6.809056 25 C 7.652515 5.486602 5.287217 5.200078 5.508859 26 C 3.289617 2.527682 1.516853 2.516189 3.004266 27 C 4.022646 3.635847 2.525830 3.555053 3.567989 28 C 4.603163 4.771014 3.793503 4.696192 4.572103 29 C 4.614862 5.106159 4.334260 5.072568 5.081131 30 C 3.982044 4.384017 3.832055 4.406791 4.702407 31 C 3.266229 3.081929 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118995 6.635857 7.563648 33 H 1.077243 2.824373 3.702336 4.709075 5.898125 34 H 4.704605 2.636446 1.919520 2.479563 3.009420 35 H 4.634449 2.753588 2.157481 1.089609 2.153866 36 H 7.918855 5.584725 5.821988 4.936894 5.688610 37 H 8.707616 6.489512 6.815495 6.306818 7.009136 38 H 10.311774 8.253927 8.534825 8.253655 8.805295 39 H 9.001676 7.130997 6.870020 7.025359 7.144849 40 H 7.109998 4.979870 4.552418 4.566401 4.737576 41 H 4.531182 3.894719 2.722396 3.780375 3.654314 42 H 5.438247 6.153162 5.413612 6.115854 6.037383 43 H 4.437424 5.042186 4.676268 5.095382 5.453635 44 H 2.639261 1.086292 2.183255 2.663879 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213099 46 H 6.183624 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258274 6.734840 27 C 4.828127 7.187933 6.530313 10.534414 7.363125 28 C 6.071582 8.466924 7.874920 11.877295 8.739323 29 C 6.522917 8.911644 8.507867 12.898900 9.517925 30 C 5.829158 8.135077 7.910539 12.682327 9.047121 31 C 4.500095 6.782022 6.560218 11.426455 7.714715 32 H 7.059183 8.501298 7.732632 10.104536 8.038566 33 H 5.474158 7.182706 7.017660 11.440426 8.010799 34 H 2.470419 4.214248 3.203601 7.088305 3.802833 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050259 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667717 3.397224 40 H 3.756308 4.032638 2.677027 4.580286 2.144395 41 H 4.847975 7.102672 6.268742 9.801502 6.920579 42 H 7.580110 9.971405 9.579875 13.921220 10.586379 43 H 6.474589 8.684635 8.601612 13.555101 9.809006 44 H 3.044632 4.662579 4.599621 9.535435 5.744038 45 H 2.631746 3.929843 3.455196 7.854347 4.314530 46 H 2.745162 4.782408 4.140497 8.473146 5.014422 47 H 2.699092 4.526497 4.395802 9.382219 5.560869 48 H 3.427876 5.713614 5.374981 10.150570 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015554 9.053899 8.999618 7.885094 6.674490 27 C 8.706688 9.619031 9.369454 8.139119 7.046828 28 C 10.083675 11.000516 10.733004 9.484326 8.412920 29 C 10.820420 11.834015 11.694286 10.505165 9.356465 30 C 10.279637 11.387087 11.407705 10.316554 9.085715 31 C 8.923647 10.050484 10.126519 9.085008 7.826025 32 H 8.965830 9.529503 9.243787 8.345716 7.704905 33 H 8.978247 10.028580 10.214752 9.380388 8.252634 34 H 5.149307 6.027679 5.844190 4.703425 3.517935 35 H 6.802469 8.064204 8.377845 7.511498 6.139666 36 H 2.909844 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087157 8.705447 7.418694 6.423827 42 H 11.894981 12.899915 12.734422 11.525893 10.396906 43 H 10.990503 12.148165 12.253549 11.212361 9.951686 44 H 6.707986 7.877724 8.206668 7.445531 6.197699 45 H 5.310487 6.356006 6.568138 5.796681 4.630907 46 H 6.362751 7.338484 7.212651 6.061747 4.842040 47 H 6.749217 7.894669 8.044736 7.085131 5.784554 48 H 7.780710 8.868341 8.852768 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138755 5.137774 5.713059 6.259841 6.255402 33 H 3.393766 4.307305 4.736934 4.448324 3.557870 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949811 4.038893 36 H 7.234998 8.256614 9.528871 9.938512 9.113514 37 H 8.326259 9.154277 10.513632 11.135763 10.472782 38 H 10.034524 10.646485 12.028879 12.830316 12.335250 39 H 8.101094 8.172861 9.469755 10.584732 10.536165 40 H 5.845673 6.097727 7.445933 8.444758 8.270219 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370987 2.159106 1.079828 44 H 2.898862 4.197626 5.176191 5.236970 4.263413 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360039 3.611736 4.716627 5.485255 5.324345 47 H 3.995957 4.611078 5.522623 5.912997 5.448142 48 H 2.664145 3.038887 3.795297 4.214914 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717764 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388147 5.246156 0.000000 35 H 2.804244 7.004627 4.399278 3.488798 0.000000 36 H 7.763655 9.348714 8.016795 5.250621 5.199769 37 H 9.098706 9.414667 9.050834 5.696862 6.828822 38 H 10.984100 10.350834 10.832973 7.057689 8.936629 39 H 9.377374 8.349968 9.752850 4.963947 8.038069 40 H 7.067285 7.169632 7.724676 2.691060 5.585013 41 H 3.358320 5.064700 5.006579 3.154339 4.414026 42 H 3.376735 6.943441 5.222091 6.904325 5.947149 43 H 2.129379 6.934133 3.784989 6.532446 4.530452 44 H 2.971934 5.153366 2.541340 3.533711 2.451206 45 H 4.131001 4.682233 3.705234 2.395413 3.255550 46 H 4.353272 7.438481 6.391895 2.552964 3.054030 47 H 4.500952 8.579708 6.691632 3.837355 2.508587 48 H 3.199570 7.595335 5.774864 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263631 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844837 10.138308 7.348464 5.422729 42 H 10.993715 12.213767 13.900990 11.566748 9.466278 43 H 9.610312 11.099083 13.062649 11.485725 9.182436 44 H 5.522599 6.719479 8.685163 7.983126 5.777189 45 H 4.826471 5.503123 7.206597 6.318478 4.272224 46 H 5.800025 6.802172 8.358543 6.287341 3.970848 47 H 5.429667 6.936627 8.818337 7.499755 5.133089 48 H 6.718200 8.072413 9.857032 7.990536 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246435 4.715534 0.000000 45 H 4.478316 7.181643 6.118506 1.767090 0.000000 46 H 3.371522 6.436921 6.187924 4.651632 4.331890 47 H 4.720230 6.816440 6.074743 4.766736 4.906388 48 H 3.315817 5.104008 4.705292 4.427656 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6465402080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6066881937 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000012 -0.000013 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2816. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 830. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000175 0.000005697 0.000002210 2 9 0.000002954 0.000004305 0.000001964 3 9 -0.000002740 -0.000002402 -0.000001304 4 8 -0.000001122 -0.000001293 -0.000000550 5 7 0.000004837 -0.000001148 0.000000076 6 7 0.000004499 -0.000003738 -0.000000902 7 7 0.000007249 -0.000002993 -0.000000313 8 7 -0.000001490 0.000001335 0.000000186 9 7 -0.000003654 -0.000007449 -0.000003340 10 6 0.000006289 -0.000004861 -0.000001001 11 6 0.000006410 -0.000001014 0.000000430 12 6 0.000003172 0.000000580 0.000000582 13 6 0.000000242 0.000000857 0.000000225 14 6 -0.000001120 0.000003202 0.000001166 15 6 -0.000004052 0.000003422 0.000000862 16 6 -0.000000943 0.000003054 0.000001070 17 6 -0.000000369 0.000004077 0.000001564 18 6 -0.000001069 0.000001638 0.000000510 19 6 -0.000003295 -0.000005848 -0.000002723 20 6 -0.000001572 -0.000000273 -0.000000120 21 6 -0.000000877 -0.000000029 -0.000000212 22 6 -0.000001394 -0.000001821 -0.000000968 23 6 -0.000002578 -0.000004041 -0.000001798 24 6 -0.000003510 -0.000004228 -0.000002051 25 6 -0.000002911 -0.000002359 -0.000001256 26 6 0.000000269 0.000000837 0.000000195 27 6 -0.000001361 -0.000000832 -0.000000378 28 6 -0.000001243 -0.000000900 -0.000000319 29 6 -0.000000070 0.000001098 0.000000271 30 6 0.000001255 0.000002786 0.000001311 31 6 0.000001423 0.000002548 0.000001318 32 1 0.000006642 -0.000006661 -0.000001776 33 1 0.000006898 0.000000866 0.000001198 34 1 -0.000001315 -0.000001164 -0.000000653 35 1 -0.000000089 0.000004747 0.000001834 36 1 0.000000142 0.000004849 0.000001912 37 1 0.000000197 0.000001592 0.000000627 38 1 -0.000000780 -0.000001698 -0.000000712 39 1 -0.000004432 -0.000005862 -0.000002797 40 1 -0.000003525 -0.000002546 -0.000001391 41 1 -0.000002326 -0.000002206 -0.000001182 42 1 -0.000000166 0.000001070 0.000000327 43 1 0.000002411 0.000004173 0.000001890 44 1 0.000004079 0.000002313 0.000001404 45 1 0.000003160 0.000000048 0.000000402 46 1 -0.000005071 0.000001765 0.000000053 47 1 -0.000005000 0.000005029 0.000001328 48 1 -0.000004229 0.000003479 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007449 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000047 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 63 DE= 6.46D-11 DEPred=-1.38D-11 R=-4.68D+00 Trust test=-4.68D+00 RLast= 9.45D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00204 0.00236 0.00287 0.00351 0.00692 Eigenvalues --- 0.00845 0.01135 0.01334 0.01685 0.01775 Eigenvalues --- 0.01830 0.01891 0.01948 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02239 Eigenvalues --- 0.02252 0.02257 0.02272 0.02277 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02549 Eigenvalues --- 0.02584 0.02669 0.03581 0.03839 0.04710 Eigenvalues --- 0.04838 0.04976 0.05384 0.05451 0.05602 Eigenvalues --- 0.05697 0.05947 0.05978 0.06553 0.06961 Eigenvalues --- 0.07528 0.08296 0.08473 0.09611 0.12746 Eigenvalues --- 0.15082 0.15547 0.15756 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16029 0.16077 0.16162 0.16438 0.17079 Eigenvalues --- 0.19225 0.19471 0.20742 0.22059 0.22270 Eigenvalues --- 0.22809 0.22909 0.23109 0.23608 0.24035 Eigenvalues --- 0.24245 0.24644 0.24953 0.25000 0.25069 Eigenvalues --- 0.25219 0.25670 0.25812 0.26395 0.26436 Eigenvalues --- 0.29503 0.30043 0.30500 0.31404 0.32640 Eigenvalues --- 0.33722 0.34179 0.34833 0.34956 0.34997 Eigenvalues --- 0.35074 0.35152 0.35383 0.35846 0.35950 Eigenvalues --- 0.35987 0.36002 0.36035 0.36085 0.36181 Eigenvalues --- 0.36407 0.36492 0.36610 0.37202 0.38538 Eigenvalues --- 0.39177 0.40208 0.41467 0.42380 0.42926 Eigenvalues --- 0.43244 0.43859 0.46119 0.46354 0.46903 Eigenvalues --- 0.47162 0.47401 0.47630 0.47996 0.48338 Eigenvalues --- 0.48843 0.49448 0.50512 0.52257 0.52789 Eigenvalues --- 0.53505 0.53869 0.54543 0.55827 0.60185 Eigenvalues --- 0.63678 0.67435 1.29072 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-4.24251592D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.04243682D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004006 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 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0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000040 0.000004 NO Predicted change in Energy=-1.943392D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103200 6.706963 2 9 0 -1.697973 11.030850 3.033314 3 9 0 2.321153 9.169689 -0.074236 4 8 0 1.177311 8.315306 4.492342 5 7 0 1.079639 11.286668 4.980771 6 7 0 2.365441 11.070325 5.325509 7 7 0 2.158567 13.025063 4.211883 8 7 0 -0.480506 7.326293 6.511771 9 7 0 3.577037 4.014999 12.028594 10 6 0 2.968296 12.140096 4.844119 11 6 0 0.977247 12.448362 4.315573 12 6 0 0.046911 10.313800 5.240855 13 6 0 0.063483 9.133607 4.239504 14 6 0 -1.258127 8.319255 4.395878 15 6 0 -1.262496 7.089578 3.487091 16 6 0 -1.427896 7.895377 5.824321 17 6 0 -2.170519 7.374876 8.072296 18 6 0 -0.877200 7.027846 7.795476 19 6 0 2.820720 4.525145 11.313071 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209351 6.270768 10.078598 22 6 0 0.686381 5.659860 10.934078 23 6 0 1.889802 5.153197 10.432557 24 6 0 2.181344 5.264804 9.070376 25 6 0 1.275686 5.875455 8.223209 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221339 9.171609 1.995012 28 6 0 1.317709 9.627946 0.693632 29 6 0 0.424067 10.533393 0.153382 30 6 0 -0.604300 11.000357 0.960181 31 6 0 -0.697943 10.542408 2.259041 32 1 0 4.028990 12.289452 4.960289 33 1 0 0.037481 12.824263 3.946805 34 1 0 0.991860 7.854067 5.328290 35 1 0 -2.085133 8.975073 4.125305 36 1 0 -2.727345 7.232253 8.982027 37 1 0 -1.127540 6.672582 10.482523 38 1 0 0.464518 5.577985 11.988021 39 1 0 3.110636 4.872241 8.683968 40 1 0 1.494867 5.956633 7.169163 41 1 0 1.937681 8.464728 2.381703 42 1 0 0.534558 10.864834 -0.868150 43 1 0 -1.328846 11.713573 0.596335 44 1 0 -0.907560 10.831515 5.209444 45 1 0 0.199136 9.921034 6.243299 46 1 0 -0.412075 6.452168 3.721665 47 1 0 -2.178025 6.518111 3.627604 48 1 0 -1.197660 7.387404 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382589 3.401934 5.619257 3.012822 0.000000 6 N 6.201957 4.665517 5.724650 3.113832 1.348680 7 N 7.487680 4.498757 5.767249 4.819059 2.185702 8 N 2.551101 5.225478 7.390730 2.793671 4.523559 9 N 9.328373 12.568331 13.214635 9.002579 10.430052 10 C 7.364365 5.126744 5.782069 4.237970 2.077026 11 C 6.297000 3.287906 5.641471 4.141669 1.342573 12 C 3.966826 2.903793 5.893331 2.414965 1.442444 13 C 3.993446 2.856073 4.868955 1.405046 2.493536 14 C 2.844646 3.066397 5.789336 2.437351 3.822668 15 C 3.752982 3.991137 5.463740 2.909570 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301182 17 C 1.711870 6.243459 9.474305 4.990836 5.951737 18 C 2.538386 6.275021 8.760668 4.097471 5.467116 19 C 8.171588 11.458497 12.308214 7.974238 9.425900 20 C 3.975442 7.546958 9.488467 4.771021 6.242611 21 C 4.688198 8.631941 10.857589 6.108128 7.266953 22 C 6.059624 9.846560 11.669377 6.984868 8.201067 23 C 6.749035 10.107805 11.256597 6.767034 8.246079 24 C 6.283986 9.205569 9.944426 5.592142 7.362166 25 C 4.971895 7.896566 8.988469 4.458915 6.311345 26 C 5.204106 2.363733 3.615437 2.349629 2.869892 27 C 6.352218 3.613478 2.343370 2.640426 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740919 3.611721 2.347430 4.930908 4.929592 30 C 6.833821 2.344127 3.602726 4.781191 4.368382 31 C 5.531199 1.355778 4.055056 3.669359 3.334896 32 H 8.283852 6.172148 6.164095 4.913744 3.115231 33 H 6.208933 2.657554 5.894051 4.682682 2.125882 34 H 4.138774 4.753321 5.717094 0.972596 3.451265 35 H 2.844879 2.359778 6.090105 3.348664 4.011368 36 H 2.442370 7.132750 10.547838 6.047861 6.851384 37 H 4.410474 8.649312 11.383066 6.625191 7.512038 38 H 6.753045 10.704993 12.721850 8.011630 9.059194 39 H 7.106784 9.642669 9.787619 5.758661 7.680071 40 H 4.915170 7.283347 7.967013 3.581836 5.776742 41 H 6.501283 4.497505 2.583729 2.248396 3.931251 42 H 8.764866 4.498131 2.587613 5.970603 5.889392 43 H 7.269883 2.557583 4.499278 5.745250 5.020589 44 H 3.696804 2.323796 6.411203 3.345479 2.051443 45 H 3.624932 3.890336 6.706618 2.569249 2.057722 46 H 4.223803 4.805380 5.409650 2.567367 5.213727 47 H 3.538352 4.576947 6.401335 3.903327 5.931490 48 H 4.648441 3.724851 4.678742 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688062 0.000000 9 N 9.806984 12.012256 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862985 0.000000 11 C 2.201372 1.318656 5.760548 11.720546 2.082946 12 C 2.440303 3.587314 3.289163 9.910100 3.468032 13 C 3.198327 4.419680 2.953896 9.960679 4.224034 14 C 4.643582 5.818272 2.463263 10.008185 5.715103 15 C 5.691050 6.889048 3.133086 10.287438 6.726726 16 C 4.971772 6.463463 1.301534 8.865646 6.189098 17 C 6.463444 8.097431 2.300813 7.744382 7.715948 18 C 5.740827 7.617390 1.376349 6.843739 7.045101 19 C 8.882430 11.095672 6.465061 1.159412 9.992827 20 C 6.220462 8.289005 2.455742 5.377784 7.515793 21 C 7.228911 9.254507 3.729600 4.819513 8.482112 22 C 7.971726 10.079755 4.867795 3.501345 9.180860 23 C 7.830746 10.036698 5.070826 2.586424 9.011690 24 C 6.911006 9.155714 4.228670 3.501574 8.108649 25 C 6.047389 8.245430 2.849239 4.820629 7.316345 26 C 3.621374 4.165715 4.409970 11.310404 4.258623 27 C 4.000788 4.543349 5.167454 11.524440 4.470031 28 C 4.963112 4.962412 6.510140 12.848778 5.124634 29 C 5.550507 5.068366 7.178638 13.908678 5.572935 30 C 5.280184 4.722969 6.658394 13.740035 5.398834 31 C 4.366491 4.258734 5.336327 12.503067 4.761989 32 H 2.094528 2.144695 6.882993 10.891821 1.077439 33 H 3.224364 2.146997 6.088927 12.467835 3.140531 34 H 3.497292 5.417266 1.961386 8.143443 4.744551 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351013 8.954500 3.340553 7.705681 8.581931 37 H 7.624687 9.511753 4.075888 5.620154 8.857831 38 H 8.841288 10.899408 5.825716 3.483151 10.018260 39 H 7.088780 9.347432 4.861802 3.484095 8.221096 40 H 5.505161 7.690819 2.492034 5.632002 6.768458 41 H 3.954505 4.918842 4.919464 10.749422 4.542465 42 H 6.461871 5.754193 8.247113 14.916532 6.338721 43 H 6.035446 5.191747 7.413520 14.629841 6.057310 44 H 3.283754 3.899733 3.763643 10.633781 4.107080 45 H 2.618413 4.195357 2.695677 8.930908 3.814471 46 H 5.622658 7.074706 2.924631 9.531939 6.711134 47 H 6.651963 7.841418 3.442840 10.486321 7.718240 48 H 5.879926 6.795552 4.132809 11.228150 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503811 1.499647 2.477763 17 C 7.054194 4.644494 4.772232 3.903890 4.682948 18 C 6.703036 4.263515 4.238402 3.656515 4.326019 19 C 10.730365 8.835969 8.881195 8.881431 9.192113 20 C 7.544412 5.242684 5.249832 4.912717 5.438190 21 C 8.531303 6.309955 6.508864 6.131030 6.725141 22 C 9.485408 7.381116 7.567843 7.321308 7.829421 23 C 9.563978 7.548632 7.585052 7.508320 7.869311 24 C 8.698362 6.686808 6.541430 6.558244 6.809032 25 C 7.652567 5.486641 5.287239 5.200079 5.508836 26 C 3.289618 2.527682 1.516853 2.516191 3.004270 27 C 4.022647 3.635846 2.525830 3.555056 3.567995 28 C 4.603164 4.771013 3.793503 4.696194 4.572110 29 C 4.614862 5.106158 4.334260 5.072570 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266228 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824372 3.702335 4.709073 5.898125 34 H 4.704610 2.636448 1.919521 2.479563 3.009414 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918812 5.584693 5.821975 4.936895 5.688625 37 H 8.707527 6.489444 6.815458 6.306808 7.009149 38 H 10.311713 8.253883 8.534799 8.253648 8.805300 39 H 9.001768 7.131059 6.870054 7.025362 7.144816 40 H 7.110094 4.979944 4.552463 4.566406 4.737538 41 H 4.531184 3.894718 2.722396 3.780378 3.654320 42 H 5.438246 6.153161 5.413612 6.115856 6.037391 43 H 4.437421 5.042185 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183254 2.663876 4.134557 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183629 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140544 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828128 7.187929 6.530311 10.534414 7.363123 28 C 6.071583 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911639 8.507864 12.898901 9.517923 30 C 5.829157 8.135068 7.910535 12.682329 9.047119 31 C 4.500092 6.782011 6.560213 11.426457 7.714712 32 H 7.059182 8.501267 7.732624 10.104564 8.038568 33 H 5.474150 7.182671 7.017646 11.440440 8.010794 34 H 2.470419 4.214241 3.203597 7.088305 3.802830 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478421 1.076108 2.207425 6.598730 2.934292 37 H 4.825379 2.718495 2.721967 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157532 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677026 4.580287 2.144395 41 H 4.847978 7.102671 6.268741 9.801501 6.920578 42 H 7.580111 9.971401 9.579873 13.921220 10.586378 43 H 6.474586 8.684624 8.601607 13.555103 9.809003 44 H 3.044623 4.662546 4.599607 9.535441 5.744032 45 H 2.631741 3.929811 3.455183 7.854357 4.314526 46 H 2.745160 4.782416 4.140492 8.473124 5.014410 47 H 2.699096 4.526521 4.395808 9.382205 5.560868 48 H 3.427877 5.713625 5.374980 10.150552 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053883 8.999618 7.885112 6.674509 27 C 8.706671 9.619016 9.369453 8.139135 7.046845 28 C 10.083658 11.000501 10.733003 9.484341 8.412936 29 C 10.820402 11.833999 11.694286 10.505181 9.356481 30 C 10.279617 11.387071 11.407705 10.316571 9.085733 31 C 8.923626 10.050468 10.126519 9.085026 7.826044 32 H 8.965778 9.529463 9.243807 8.345795 7.704978 33 H 8.978202 10.028546 10.214761 9.380435 8.252679 34 H 5.149288 6.027663 5.844189 4.703442 3.517957 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909849 4.235145 5.267311 5.289035 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087142 8.705446 7.418709 6.423843 42 H 11.894963 12.899900 12.734421 11.525908 10.396922 43 H 10.990482 12.148148 12.253550 11.212378 9.951704 44 H 6.707949 7.877697 8.206671 7.445563 6.197731 45 H 5.310445 6.355976 6.568144 5.796723 4.630952 46 H 6.362751 7.338478 7.212631 6.061713 4.842007 47 H 6.749236 7.894680 8.044725 7.085101 5.784523 48 H 7.780710 8.868336 8.852752 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138755 5.137773 5.713057 6.259837 6.255398 33 H 3.393767 4.307307 4.736935 4.448324 3.557869 34 H 3.181748 3.591562 4.973216 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234989 8.256609 9.528867 9.938506 9.113503 37 H 8.326223 9.154246 10.513601 11.135731 10.472746 38 H 10.034499 10.646462 12.028855 12.830291 12.335223 39 H 8.101126 8.172891 9.469783 10.584762 10.536196 40 H 5.845712 6.097764 7.445967 8.444792 8.270254 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611749 4.716641 5.485268 5.324355 47 H 3.995959 4.611083 5.522629 5.913002 5.448145 48 H 2.664146 3.038889 3.795302 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717761 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388156 5.246159 0.000000 35 H 2.804243 7.004627 4.399274 3.488798 0.000000 36 H 7.763643 9.348674 8.016751 5.250613 5.199770 37 H 9.098668 9.414568 9.050749 5.696831 6.828812 38 H 10.984073 10.350761 10.832916 7.057667 8.936623 39 H 9.377407 8.350100 9.752930 4.963978 8.038075 40 H 7.067322 7.169762 7.724759 2.691112 5.585020 41 H 3.358320 5.064701 5.006580 3.154340 4.414027 42 H 3.376736 6.943435 5.222091 6.904326 5.947149 43 H 2.129379 6.934128 3.784987 6.532446 4.530450 44 H 2.971935 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682232 3.705233 2.395414 3.255553 46 H 4.353280 7.438489 6.391899 2.552958 3.054030 47 H 4.500953 8.579712 6.691629 3.837353 2.508585 48 H 3.199575 7.595335 5.774866 3.652637 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844809 10.138286 7.348492 5.422766 42 H 10.993710 12.213736 13.900965 11.566777 9.466310 43 H 9.610299 11.099046 13.062622 11.485757 9.182470 44 H 5.522562 6.719410 8.685118 7.983180 5.777250 45 H 4.826434 5.503048 7.206548 6.318545 4.272308 46 H 5.800036 6.802181 8.358544 6.287298 3.970796 47 H 5.429696 6.936663 8.818359 7.499709 5.133033 48 H 6.718215 8.072422 9.857032 7.990503 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371535 6.436936 6.187934 4.651630 4.331887 47 H 4.720235 6.816445 6.074744 4.766734 4.906387 48 H 3.315816 5.104016 4.705301 4.427656 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470372612 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071852376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000021 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.36D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000092 0.000005640 0.000002231 2 9 0.000002896 0.000004264 0.000002012 3 9 -0.000002726 -0.000002441 -0.000001266 4 8 -0.000000880 -0.000001361 -0.000000756 5 7 0.000004717 -0.000001353 0.000000184 6 7 0.000004531 -0.000003699 -0.000000936 7 7 0.000007629 -0.000003062 -0.000000283 8 7 -0.000001421 0.000001209 0.000000296 9 7 -0.000003610 -0.000007484 -0.000003291 10 6 0.000006192 -0.000004552 -0.000001074 11 6 0.000006376 -0.000001132 0.000000428 12 6 0.000003172 0.000000702 0.000000642 13 6 0.000000033 0.000000706 0.000000360 14 6 -0.000001055 0.000003233 0.000001017 15 6 -0.000004089 0.000003385 0.000000777 16 6 -0.000000897 0.000003279 0.000001203 17 6 -0.000000265 0.000004039 0.000001499 18 6 -0.000001100 0.000001777 0.000000561 19 6 -0.000003246 -0.000005838 -0.000002712 20 6 -0.000001657 -0.000000251 -0.000000414 21 6 -0.000000895 -0.000000026 -0.000000016 22 6 -0.000001397 -0.000001934 -0.000000830 23 6 -0.000002651 -0.000004016 -0.000001860 24 6 -0.000003376 -0.000004206 -0.000002014 25 6 -0.000002914 -0.000002348 -0.000001308 26 6 0.000000136 0.000000810 0.000000438 27 6 -0.000001246 -0.000000883 -0.000000487 28 6 -0.000001443 -0.000000614 -0.000000551 29 6 -0.000000040 0.000000968 0.000000449 30 6 0.000001387 0.000002734 0.000001232 31 6 0.000001410 0.000002704 0.000001096 32 1 0.000006554 -0.000006731 -0.000001791 33 1 0.000006823 0.000000980 0.000001178 34 1 -0.000001381 -0.000001242 -0.000000568 35 1 -0.000000111 0.000004741 0.000001816 36 1 0.000000105 0.000004857 0.000001870 37 1 0.000000145 0.000001525 0.000000623 38 1 -0.000000800 -0.000001710 -0.000000784 39 1 -0.000004448 -0.000005825 -0.000002800 40 1 -0.000003501 -0.000002509 -0.000001419 41 1 -0.000002276 -0.000002306 -0.000001131 42 1 -0.000000190 0.000001045 0.000000413 43 1 0.000002441 0.000004150 0.000001898 44 1 0.000004096 0.000002382 0.000001428 45 1 0.000003119 0.000000067 0.000000398 46 1 -0.000005015 0.000001759 0.000000078 47 1 -0.000004983 0.000005064 0.000001345 48 1 -0.000004242 0.000003502 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007629 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000175 RMS 0.000000045 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 64 DE= -1.02D-10 DEPred=-1.94D-11 R= 5.24D+00 Trust test= 5.24D+00 RLast= 1.08D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00180 0.00235 0.00314 0.00354 0.00686 Eigenvalues --- 0.00848 0.01138 0.01344 0.01685 0.01776 Eigenvalues --- 0.01828 0.01892 0.01948 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02279 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02561 Eigenvalues --- 0.02585 0.02668 0.03584 0.03846 0.04714 Eigenvalues --- 0.04838 0.04965 0.05379 0.05452 0.05603 Eigenvalues --- 0.05697 0.05947 0.05973 0.06560 0.06933 Eigenvalues --- 0.07549 0.08325 0.08473 0.09614 0.12759 Eigenvalues --- 0.15119 0.15560 0.15776 0.15895 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16029 0.16078 0.16163 0.16449 0.17075 Eigenvalues --- 0.19219 0.19486 0.20747 0.22058 0.22247 Eigenvalues --- 0.22828 0.22886 0.23114 0.23610 0.24025 Eigenvalues --- 0.24244 0.24635 0.24956 0.25000 0.25048 Eigenvalues --- 0.25220 0.25671 0.25835 0.26436 0.26438 Eigenvalues --- 0.29519 0.30055 0.30506 0.31396 0.32644 Eigenvalues --- 0.33736 0.34183 0.34841 0.34957 0.35000 Eigenvalues --- 0.35077 0.35157 0.35385 0.35848 0.35950 Eigenvalues --- 0.35988 0.36003 0.36036 0.36088 0.36184 Eigenvalues --- 0.36406 0.36492 0.36613 0.37205 0.38523 Eigenvalues --- 0.39179 0.40258 0.41493 0.42382 0.42921 Eigenvalues --- 0.43240 0.43907 0.46115 0.46350 0.46909 Eigenvalues --- 0.47185 0.47405 0.47626 0.47989 0.48353 Eigenvalues --- 0.48842 0.49466 0.50525 0.52263 0.52764 Eigenvalues --- 0.53508 0.53868 0.54554 0.55799 0.60176 Eigenvalues --- 0.63647 0.67397 1.29082 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.94289774D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.79794596D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79713 0.00000 0.00000 0.00001 0.00001 2.79714 D16 0.75015 0.00000 0.00000 0.00001 0.00001 0.75016 D17 1.70791 0.00000 0.00000 0.00001 0.00001 1.70792 D18 -0.43068 -0.00000 0.00000 0.00001 0.00001 -0.43067 D19 -2.47766 -0.00000 0.00000 0.00001 0.00001 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 -0.00000 0.00000 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0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.755875D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103173 6.706957 2 9 0 -1.697962 11.030865 3.033326 3 9 0 2.321130 9.169671 -0.074247 4 8 0 1.177305 8.315295 4.492335 5 7 0 1.079660 11.286659 4.980765 6 7 0 2.365464 11.070302 5.325485 7 7 0 2.158595 13.025048 4.211873 8 7 0 -0.480507 7.326305 6.511777 9 7 0 3.577048 4.015036 12.028608 10 6 0 2.968323 12.140070 4.844093 11 6 0 0.977270 12.448357 4.315575 12 6 0 0.046926 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239505 14 6 0 -1.258133 8.319264 4.395883 15 6 0 -1.262517 7.089591 3.487092 16 6 0 -1.427900 7.895381 5.824325 17 6 0 -2.170534 7.374846 8.072288 18 6 0 -0.877207 7.027839 7.795476 19 6 0 2.820728 4.525174 11.313083 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209385 6.270710 10.078590 22 6 0 0.686351 5.659811 10.934072 23 6 0 1.889806 5.153215 10.432566 24 6 0 2.181377 5.264879 9.070396 25 6 0 1.275715 5.875519 8.223226 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221327 9.171599 1.995007 28 6 0 1.317695 9.627937 0.693626 29 6 0 0.424059 10.533392 0.153383 30 6 0 -0.604300 11.000366 0.960188 31 6 0 -0.697940 10.542416 2.259047 32 1 0 4.029020 12.289414 4.960250 33 1 0 0.037503 12.824270 3.946822 34 1 0 0.991855 7.854060 5.328286 35 1 0 -2.085135 8.975090 4.125317 36 1 0 -2.727366 7.232209 8.982013 37 1 0 -1.127602 6.672470 10.482506 38 1 0 0.464464 5.577892 11.988007 39 1 0 3.110695 4.872368 8.683998 40 1 0 1.494920 5.956741 7.169188 41 1 0 1.937664 8.464710 2.381693 42 1 0 0.534547 10.864834 -0.868150 43 1 0 -1.328841 11.713589 0.596346 44 1 0 -0.907541 10.831521 5.209452 45 1 0 0.199154 9.921031 6.243299 46 1 0 -0.412097 6.452176 3.721656 47 1 0 -2.178047 6.518128 3.627610 48 1 0 -1.197688 7.387420 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647054 4.215471 4.784554 0.000000 5 N 5.382625 3.401931 5.619256 3.012824 0.000000 6 N 6.201995 4.665510 5.724637 3.113828 1.348680 7 N 7.487718 4.498752 5.767250 4.819063 2.185702 8 N 2.551101 5.225474 7.390729 2.793670 4.523552 9 N 9.328374 12.568321 13.214639 9.002578 10.430031 10 C 7.364404 5.126736 5.782058 4.237969 2.077026 11 C 6.297036 3.287904 5.641479 4.141674 1.342573 12 C 3.966860 2.903793 5.893332 2.414966 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789333 2.437350 3.822668 15 C 3.752962 3.991135 5.463734 2.909569 5.033113 16 C 1.731166 4.206408 7.104378 2.955946 4.301187 17 C 1.711870 6.243472 9.474306 4.990845 5.951769 18 C 2.538386 6.275024 8.760670 4.097476 5.467127 19 C 8.171589 11.458488 12.308218 7.974238 9.425882 20 C 3.975443 7.546957 9.488470 4.771024 6.242613 21 C 4.688198 8.631957 10.857605 6.108149 7.266994 22 C 6.059624 9.846571 11.669392 6.984885 8.201096 23 C 6.749037 10.107799 11.256602 6.767034 8.246066 24 C 6.283988 9.205547 9.944417 5.592124 7.362113 25 C 4.971897 7.896544 8.988458 4.458894 6.311293 26 C 5.204115 2.363733 3.615437 2.349629 2.869890 27 C 6.352222 3.613478 2.343370 2.640425 3.661735 28 C 7.503058 4.066521 1.344068 4.021557 4.602997 29 C 7.740925 3.611721 2.347430 4.930907 4.929589 30 C 6.833830 2.344127 3.602726 4.781191 4.368378 31 C 5.531212 1.355778 4.055056 3.669358 3.334893 32 H 8.283891 6.172139 6.164077 4.913741 3.115231 33 H 6.208967 2.657558 5.894068 4.682691 2.125883 34 H 4.138782 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442368 7.132766 10.547840 6.047872 6.851423 37 H 4.410473 8.649347 11.383093 6.625226 7.512116 38 H 6.753044 10.705014 12.721873 8.011656 9.059246 39 H 7.106787 9.642633 9.787598 5.758627 7.679985 40 H 4.915175 7.283309 7.966987 3.581787 5.776648 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889389 43 H 7.269894 2.557584 4.499277 5.745250 5.020585 44 H 3.696842 2.323795 6.411204 3.345480 2.051442 45 H 3.624971 3.890335 6.706617 2.569251 2.057723 46 H 4.223787 4.805377 5.409639 2.567364 5.213725 47 H 3.538319 4.576948 6.401330 3.903325 5.931490 48 H 4.648423 3.724848 4.678739 3.271838 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806965 12.012230 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862963 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289155 9.910083 3.468032 13 C 3.198322 4.419681 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008189 5.715100 15 C 5.691045 6.889046 3.133096 10.287457 6.726722 16 C 4.971778 6.463468 1.301534 8.865648 6.189104 17 C 6.463482 8.097465 2.300813 7.744384 7.715986 18 C 5.740843 7.617403 1.376349 6.843740 7.045116 19 C 8.882414 11.095651 6.465062 1.159412 9.992810 20 C 6.220469 8.289008 2.455743 5.377785 7.515799 21 C 7.228965 9.254555 3.729604 4.819513 8.482168 22 C 7.971768 10.079791 4.867798 3.501345 9.180904 23 C 7.830737 10.036684 5.070828 2.586424 9.011679 24 C 6.910946 9.155654 4.228669 3.501574 8.108586 25 C 6.047331 8.245374 2.849237 4.820630 7.316286 26 C 3.621364 4.165714 4.409968 11.310401 4.258615 27 C 4.000776 4.543350 5.167453 11.524441 4.470023 28 C 4.963099 4.962412 6.510140 12.848780 5.124623 29 C 5.550493 5.068363 7.178637 13.908677 5.572922 30 C 5.280172 4.722963 6.658392 13.740030 5.398822 31 C 4.366481 4.258730 5.336325 12.503061 4.761979 32 H 2.094528 2.144695 6.882988 10.891800 1.077439 33 H 3.224364 2.146997 6.088920 12.467809 3.140531 34 H 3.497288 5.417266 1.961384 8.143442 4.744549 35 H 5.063413 5.866762 3.314893 10.914416 6.005928 36 H 7.351060 8.954543 3.340553 7.705685 8.581978 37 H 7.624782 9.511844 4.075895 5.620153 8.857931 38 H 8.841356 10.899472 5.825720 3.483151 10.018333 39 H 7.088678 9.347331 4.861799 3.484095 8.220987 40 H 5.505051 7.690718 2.492029 5.632002 6.768347 41 H 3.954496 4.918846 4.919463 10.749426 4.542460 42 H 6.461857 5.754189 8.247112 14.916532 6.338708 43 H 6.035435 5.191740 7.413518 14.629835 6.057298 44 H 3.283755 3.899732 3.763635 10.633763 4.107080 45 H 2.618417 4.195357 2.695667 8.930887 3.814473 46 H 5.622651 7.074703 2.924646 9.531966 6.711128 47 H 6.651959 7.841418 3.442849 10.486342 7.718237 48 H 5.879921 6.795550 4.132819 11.228172 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054224 4.644521 4.772242 3.903889 4.682936 18 C 6.703045 4.263523 4.238406 3.656517 4.326020 19 C 10.730344 8.835954 8.881191 8.881434 9.192130 20 C 7.544412 5.242684 5.249834 4.912719 5.438198 21 C 8.531343 6.309986 6.508882 6.131036 6.725140 22 C 9.485436 7.381136 7.567857 7.321313 7.829424 23 C 9.563963 7.548621 7.585050 7.508324 7.869327 24 C 8.698307 6.686766 6.541410 6.558244 6.809058 25 C 7.652515 5.486599 5.287217 5.200079 5.508861 26 C 3.289622 2.527682 1.516853 2.516189 3.004267 27 C 4.022654 3.635846 2.525830 3.555053 3.567990 28 C 4.603170 4.771013 3.793503 4.696192 4.572105 29 C 4.614865 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384016 3.832055 4.406791 4.702409 31 C 3.266229 3.081928 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824373 3.702343 4.709077 5.898131 34 H 4.704610 2.636446 1.919520 2.479564 3.009419 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918849 5.584724 5.821988 4.936894 5.688610 37 H 8.707605 6.489505 6.815493 6.306817 7.009138 38 H 10.311764 8.253920 8.534822 8.253654 8.805297 39 H 9.001679 7.130993 6.870020 7.025360 7.144851 40 H 7.110003 4.979869 4.552420 4.566403 4.737577 41 H 4.531192 3.894719 2.722396 3.780375 3.654315 42 H 5.438250 6.153160 5.413612 6.115855 6.037386 43 H 4.437420 5.042185 4.676268 5.095383 5.453638 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846452 4.213100 46 H 6.183629 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818364 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258272 6.734839 27 C 4.828127 7.187934 6.530314 10.534415 7.363126 28 C 6.071582 8.466924 7.874920 11.877296 8.739325 29 C 6.522917 8.911644 8.507866 12.898900 9.517925 30 C 5.829158 8.135076 7.910538 12.682325 9.047120 31 C 4.500094 6.782021 6.560216 11.426452 7.714713 32 H 7.059187 8.501307 7.732641 10.104547 8.038577 33 H 5.474155 7.182696 7.017653 11.440417 8.010791 34 H 2.470420 4.214249 3.203601 7.088304 3.802834 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050259 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667717 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801504 6.920581 42 H 7.580111 9.971405 9.579875 13.921220 10.586380 43 H 6.474588 8.684633 8.601610 13.555098 9.809004 44 H 3.044628 4.662573 4.599613 9.535425 5.744030 45 H 2.631748 3.929844 3.455194 7.854339 4.314525 46 H 2.745162 4.782407 4.140498 8.473149 5.014424 47 H 2.699093 4.526498 4.395804 9.382223 5.560872 48 H 3.427876 5.713614 5.374982 10.150572 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015552 9.053897 8.999617 7.885094 6.674490 27 C 8.706688 9.619031 9.369455 8.139122 7.046830 28 C 10.083674 11.000516 10.733005 9.484329 8.412922 29 C 10.820419 11.834013 11.694287 10.505167 9.356467 30 C 10.279634 11.387084 11.407703 10.316554 9.085715 31 C 8.923644 10.050481 10.126516 9.085007 7.826025 32 H 8.965840 9.529514 9.243799 8.345728 7.704917 33 H 8.978234 10.028567 10.214744 9.380384 8.252632 34 H 5.149307 6.027678 5.844190 4.703426 3.517936 35 H 6.802469 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286476 9.087158 8.705450 7.418697 6.423830 42 H 11.894980 12.899914 12.734422 11.525895 10.396909 43 H 10.990499 12.148161 12.253547 11.212360 9.951686 44 H 6.707975 7.877713 8.206658 7.445523 6.197693 45 H 5.310481 6.355998 6.568130 5.796675 4.630903 46 H 6.362753 7.338486 7.212653 6.061749 4.842042 47 H 6.749221 7.894674 8.044740 7.085135 5.784557 48 H 7.780711 8.868342 8.852769 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138744 5.137760 5.713040 6.259819 6.255381 33 H 3.393779 4.307322 4.736952 4.448340 3.557882 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234998 8.256614 9.528871 9.938512 9.113512 37 H 8.326256 9.154275 10.513630 11.135761 10.472778 38 H 10.034522 10.646485 12.028878 12.830314 12.335246 39 H 8.101095 8.172864 9.469759 10.584735 10.536166 40 H 5.845675 6.097730 7.445937 8.444762 8.270221 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360040 3.611739 4.716631 5.485259 5.324348 47 H 3.995957 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795299 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717749 0.000000 33 H 2.931948 4.152748 0.000000 34 H 4.416208 5.388152 5.246162 0.000000 35 H 2.804244 7.004623 4.399277 3.488798 0.000000 36 H 7.763654 9.348725 8.016783 5.250622 5.199769 37 H 9.098702 9.414676 9.050817 5.696862 6.828820 38 H 10.984096 10.350844 10.832957 7.057689 8.936628 39 H 9.377374 8.349982 9.752851 4.963948 8.038069 40 H 7.067286 7.169645 7.724679 2.691062 5.585014 41 H 3.358320 5.064690 5.006596 3.154340 4.414026 42 H 3.376735 6.943416 5.222107 6.904326 5.947149 43 H 2.129379 6.934112 3.784996 6.532446 4.530451 44 H 2.971936 5.153367 2.541336 3.533710 2.451206 45 H 4.131000 4.682235 3.705231 2.395411 3.255554 46 H 4.353275 7.438480 6.391903 2.552963 3.054030 47 H 4.500953 8.579706 6.691635 3.837355 2.508586 48 H 3.199572 7.595327 5.774873 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844838 10.138309 7.348468 5.422733 42 H 10.993715 12.213765 13.900988 11.566751 9.466282 43 H 9.610310 11.099078 13.062644 11.485726 9.182438 44 H 5.522593 6.719467 8.685150 7.983120 5.777185 45 H 4.826473 5.503118 7.206589 6.318472 4.272222 46 H 5.800024 6.802174 8.358546 6.287344 3.970849 47 H 5.429668 6.936631 8.818342 7.499759 5.133091 48 H 6.718200 8.072414 9.857034 7.990538 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181641 6.118506 1.767090 0.000000 46 H 3.371524 6.436926 6.187928 4.651631 4.331890 47 H 4.720230 6.816442 6.074745 4.766735 4.906390 48 H 3.315816 5.104011 4.705296 4.427656 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467720843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069200654 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000013 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2023 81. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000120 0.000005724 0.000002199 2 9 0.000002882 0.000004336 0.000002011 3 9 -0.000002765 -0.000002400 -0.000001269 4 8 -0.000001100 -0.000001334 -0.000000507 5 7 0.000004688 -0.000001142 0.000000077 6 7 0.000004793 -0.000003818 -0.000000776 7 7 0.000007165 -0.000003148 -0.000000240 8 7 -0.000001486 0.000001306 0.000000357 9 7 -0.000003645 -0.000007459 -0.000003335 10 6 0.000006200 -0.000004778 -0.000001080 11 6 0.000006500 -0.000000779 0.000000250 12 6 0.000003103 0.000000461 0.000000595 13 6 0.000000304 0.000000896 0.000000307 14 6 -0.000001082 0.000003202 0.000001139 15 6 -0.000004062 0.000003364 0.000000835 16 6 -0.000000989 0.000003039 0.000001075 17 6 -0.000000185 0.000004044 0.000001538 18 6 -0.000001124 0.000001609 0.000000521 19 6 -0.000003211 -0.000005907 -0.000002642 20 6 -0.000001639 -0.000000202 -0.000000239 21 6 -0.000000825 -0.000000059 -0.000000181 22 6 -0.000001404 -0.000001812 -0.000000955 23 6 -0.000002687 -0.000003974 -0.000001864 24 6 -0.000003530 -0.000004212 -0.000002100 25 6 -0.000002884 -0.000002378 -0.000001217 26 6 0.000000219 0.000000856 0.000000267 27 6 -0.000001255 -0.000000868 -0.000000480 28 6 -0.000001349 -0.000000781 -0.000000430 29 6 -0.000000049 0.000001043 0.000000363 30 6 0.000001345 0.000002744 0.000001250 31 6 0.000001440 0.000002598 0.000001155 32 1 0.000006608 -0.000006687 -0.000001756 33 1 0.000006916 0.000000854 0.000001212 34 1 -0.000001320 -0.000001133 -0.000000682 35 1 -0.000000124 0.000004770 0.000001830 36 1 0.000000144 0.000004854 0.000001909 37 1 0.000000167 0.000001600 0.000000632 38 1 -0.000000779 -0.000001700 -0.000000738 39 1 -0.000004431 -0.000005863 -0.000002797 40 1 -0.000003524 -0.000002548 -0.000001387 41 1 -0.000002322 -0.000002221 -0.000001157 42 1 -0.000000176 0.000001056 0.000000376 43 1 0.000002407 0.000004169 0.000001900 44 1 0.000004078 0.000002319 0.000001406 45 1 0.000003173 0.000000046 0.000000403 46 1 -0.000005074 0.000001777 0.000000059 47 1 -0.000005003 0.000005042 0.000001335 48 1 -0.000004229 0.000003492 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007459 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000228 RMS 0.000000045 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 65 DE= 3.32D-11 DEPred=-1.76D-11 R=-1.89D+00 Trust test=-1.89D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00206 0.00236 0.00286 0.00350 0.00693 Eigenvalues --- 0.00844 0.01135 0.01340 0.01685 0.01775 Eigenvalues --- 0.01829 0.01890 0.01949 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02252 0.02257 0.02272 0.02279 0.02282 Eigenvalues --- 0.02297 0.02313 0.02315 0.02324 0.02549 Eigenvalues --- 0.02585 0.02666 0.03581 0.03834 0.04712 Eigenvalues --- 0.04838 0.04976 0.05382 0.05449 0.05601 Eigenvalues --- 0.05697 0.05944 0.05978 0.06550 0.06938 Eigenvalues --- 0.07529 0.08303 0.08471 0.09611 0.12746 Eigenvalues --- 0.15058 0.15543 0.15761 0.15897 0.15982 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16015 Eigenvalues --- 0.16028 0.16077 0.16164 0.16444 0.17085 Eigenvalues --- 0.19224 0.19477 0.20740 0.22058 0.22271 Eigenvalues --- 0.22808 0.22903 0.23112 0.23612 0.24033 Eigenvalues --- 0.24249 0.24646 0.24955 0.25000 0.25069 Eigenvalues --- 0.25223 0.25681 0.25820 0.26400 0.26438 Eigenvalues --- 0.29492 0.30041 0.30500 0.31397 0.32633 Eigenvalues --- 0.33722 0.34186 0.34838 0.34955 0.34997 Eigenvalues --- 0.35074 0.35148 0.35382 0.35846 0.35950 Eigenvalues --- 0.35987 0.36002 0.36037 0.36084 0.36179 Eigenvalues --- 0.36408 0.36492 0.36618 0.37213 0.38542 Eigenvalues --- 0.39175 0.40239 0.41473 0.42378 0.42924 Eigenvalues --- 0.43226 0.43882 0.46119 0.46351 0.46909 Eigenvalues --- 0.47150 0.47384 0.47628 0.47996 0.48336 Eigenvalues --- 0.48843 0.49452 0.50528 0.52262 0.52793 Eigenvalues --- 0.53499 0.53857 0.54534 0.55829 0.60186 Eigenvalues --- 0.63657 0.67441 1.29071 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.10754762D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.05917936D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004153 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -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 0.000042 0.000004 NO Predicted change in Energy=-1.992446D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103203 6.706965 2 9 0 -1.697974 11.030848 3.033313 3 9 0 2.321154 9.169689 -0.074235 4 8 0 1.177312 8.315308 4.492343 5 7 0 1.079637 11.286670 4.980771 6 7 0 2.365439 11.070328 5.325512 7 7 0 2.158566 13.025064 4.211882 8 7 0 -0.480506 7.326293 6.511771 9 7 0 3.577036 4.014994 12.028592 10 6 0 2.968294 12.140098 4.844121 11 6 0 0.977246 12.448362 4.315571 12 6 0 0.046909 10.313801 5.240855 13 6 0 0.063483 9.133608 4.239504 14 6 0 -1.258127 8.319255 4.395879 15 6 0 -1.262494 7.089578 3.487092 16 6 0 -1.427896 7.895378 5.824322 17 6 0 -2.170517 7.374879 8.072297 18 6 0 -0.877199 7.027847 7.795476 19 6 0 2.820720 4.525142 11.313070 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209349 6.270770 10.078599 22 6 0 0.686383 5.659861 10.934078 23 6 0 1.889802 5.153195 10.432556 24 6 0 2.181342 5.264799 9.070375 25 6 0 1.275684 5.875451 8.223208 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221339 9.171610 1.995013 28 6 0 1.317710 9.627946 0.693632 29 6 0 0.424068 10.533391 0.153382 30 6 0 -0.604300 11.000355 0.960180 31 6 0 -0.697944 10.542407 2.259040 32 1 0 4.028988 12.289455 4.960293 33 1 0 0.037480 12.824262 3.946800 34 1 0 0.991860 7.854069 5.328291 35 1 0 -2.085133 8.975072 4.125305 36 1 0 -2.727344 7.232256 8.982029 37 1 0 -1.127537 6.672587 10.482524 38 1 0 0.464521 5.577988 11.988022 39 1 0 3.110632 4.872234 8.683966 40 1 0 1.494864 5.956628 7.169161 41 1 0 1.937682 8.464729 2.381704 42 1 0 0.534558 10.864832 -0.868151 43 1 0 -1.328847 11.713570 0.596333 44 1 0 -0.907562 10.831516 5.209443 45 1 0 0.199133 9.921036 6.243299 46 1 0 -0.412073 6.452169 3.721667 47 1 0 -2.178023 6.518110 3.627605 48 1 0 -1.197658 7.387403 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849525 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647045 4.215471 4.784556 0.000000 5 N 5.382586 3.401935 5.619257 3.012821 0.000000 6 N 6.201954 4.665519 5.724653 3.113832 1.348680 7 N 7.487678 4.498758 5.767248 4.819058 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523560 9 N 9.328373 12.568333 13.214633 9.002579 10.430055 10 C 7.364362 5.126746 5.782071 4.237969 2.077026 11 C 6.296999 3.287907 5.641470 4.141667 1.342573 12 C 3.966824 2.903794 5.893332 2.414965 1.442444 13 C 3.993445 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789336 2.437351 3.822668 15 C 3.752983 3.991137 5.463740 2.909570 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301182 17 C 1.711870 6.243459 9.474304 4.990836 5.951735 18 C 2.538386 6.275022 8.760668 4.097470 5.467116 19 C 8.171588 11.458499 12.308213 7.974238 9.425903 20 C 3.975442 7.546959 9.488466 4.771021 6.242612 21 C 4.688198 8.631941 10.857588 6.108127 7.266952 22 C 6.059624 9.846561 11.669375 6.984867 8.201067 23 C 6.749035 10.107807 11.256596 6.767034 8.246081 24 C 6.283986 9.205571 9.944426 5.592143 7.362170 25 C 4.971894 7.896567 8.988469 4.458916 6.311349 26 C 5.204105 2.363733 3.615437 2.349630 2.869892 27 C 6.352218 3.613479 2.343370 2.640426 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740919 3.611721 2.347430 4.930908 4.929593 30 C 6.833820 2.344127 3.602726 4.781191 4.368383 31 C 5.531199 1.355778 4.055056 3.669359 3.334897 32 H 8.283849 6.172150 6.164098 4.913743 3.115231 33 H 6.208933 2.657554 5.894047 4.682681 2.125882 34 H 4.138773 4.753321 5.717094 0.972596 3.451264 35 H 2.844879 2.359778 6.090105 3.348664 4.011369 36 H 2.442370 7.132750 10.547838 6.047860 6.851382 37 H 4.410474 8.649312 11.383064 6.625190 7.512035 38 H 6.753045 10.704994 12.721849 8.011629 9.059193 39 H 7.106784 9.642671 9.787619 5.758663 7.680077 40 H 4.915170 7.283349 7.967013 3.581838 5.776747 41 H 6.501283 4.497506 2.583729 2.248396 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889393 43 H 7.269883 2.557583 4.499277 5.745251 5.020591 44 H 3.696802 2.323796 6.411203 3.345479 2.051443 45 H 3.624929 3.890336 6.706618 2.569249 2.057722 46 H 4.223805 4.805381 5.409650 2.567367 5.213726 47 H 3.538355 4.576947 6.401335 3.903327 5.931490 48 H 4.648443 3.724852 4.678741 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688063 0.000000 9 N 9.806986 12.012259 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862988 0.000000 11 C 2.201372 1.318656 5.760549 11.720550 2.082946 12 C 2.440303 3.587314 3.289164 9.910103 3.468032 13 C 3.198327 4.419679 2.953897 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008185 5.715103 15 C 5.691051 6.889047 3.133085 10.287435 6.726727 16 C 4.971771 6.463463 1.301534 8.865646 6.189097 17 C 6.463441 8.097430 2.300813 7.744382 7.715946 18 C 5.740826 7.617390 1.376348 6.843739 7.045100 19 C 8.882431 11.095675 6.465061 1.159412 9.992829 20 C 6.220462 8.289006 2.455742 5.377784 7.515793 21 C 7.228909 9.254506 3.729600 4.819513 8.482110 22 C 7.971725 10.079755 4.867795 3.501345 9.180859 23 C 7.830747 10.036700 5.070826 2.586424 9.011691 24 C 6.911009 9.155718 4.228670 3.501574 8.108653 25 C 6.047392 8.245434 2.849239 4.820629 7.316348 26 C 3.621376 4.165715 4.409970 11.310405 4.258624 27 C 4.000790 4.543348 5.167454 11.524439 4.470033 28 C 4.963115 4.962412 6.510140 12.848778 5.124636 29 C 5.550510 5.068367 7.178638 13.908678 5.572937 30 C 5.280187 4.722970 6.658395 13.740036 5.398837 31 C 4.366493 4.258735 5.336327 12.503068 4.761991 32 H 2.094528 2.144695 6.882993 10.891823 1.077439 33 H 3.224364 2.146997 6.088928 12.467839 3.140531 34 H 3.497292 5.417265 1.961386 8.143443 4.744550 35 H 5.063417 5.866763 3.314894 10.914416 6.005931 36 H 7.351010 8.954498 3.340553 7.705681 8.581928 37 H 7.624682 9.511750 4.075888 5.620154 8.857827 38 H 8.841285 10.899407 5.825716 3.483151 10.018257 39 H 7.088786 9.347438 4.861801 3.484095 8.221102 40 H 5.505167 7.690825 2.492033 5.632002 6.768464 41 H 3.954507 4.918841 4.919463 10.749421 4.542466 42 H 6.461874 5.754193 8.247113 14.916532 6.338724 43 H 6.035449 5.191749 7.413520 14.629842 6.057313 44 H 3.283754 3.899734 3.763645 10.633785 4.107080 45 H 2.618412 4.195357 2.695678 8.930911 3.814470 46 H 5.622658 7.074705 2.924629 9.531936 6.711134 47 H 6.651964 7.841418 3.442838 10.486318 7.718241 48 H 5.879927 6.795551 4.132808 11.228147 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477763 17 C 7.054193 4.644493 4.772231 3.903890 4.682948 18 C 6.703036 4.263516 4.238402 3.656515 4.326018 19 C 10.730368 8.835972 8.881196 8.881431 9.192110 20 C 7.544414 5.242686 5.249833 4.912716 5.438189 21 C 8.531304 6.309955 6.508863 6.131030 6.725141 22 C 9.485409 7.381116 7.567843 7.321307 7.829419 23 C 9.563981 7.548634 7.585053 7.508320 7.869309 24 C 8.698367 6.686812 6.541431 6.558244 6.809029 25 C 7.652571 5.486644 5.287240 5.200079 5.508833 26 C 3.289617 2.527682 1.516853 2.516191 3.004270 27 C 4.022646 3.635846 2.525830 3.555056 3.567995 28 C 4.603162 4.771013 3.793503 4.696194 4.572110 29 C 4.614861 5.106158 4.334260 5.072570 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266228 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118997 6.635860 7.563651 33 H 1.077243 2.824373 3.702334 4.709072 5.898124 34 H 4.704609 2.636448 1.919521 2.479563 3.009414 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918811 5.584692 5.821975 4.936895 5.688626 37 H 8.707526 6.489443 6.815457 6.306808 7.009149 38 H 10.311713 8.253883 8.534798 8.253647 8.805299 39 H 9.001774 7.131064 6.870056 7.025361 7.144812 40 H 7.110099 4.979949 4.552465 4.566405 4.737534 41 H 4.531182 3.894718 2.722396 3.780378 3.654320 42 H 5.438245 6.153161 5.413612 6.115856 6.037391 43 H 4.437422 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183254 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183629 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828128 7.187929 6.530311 10.534414 7.363123 28 C 6.071583 8.466920 7.874918 11.877294 8.739322 29 C 6.522917 8.911638 8.507864 12.898901 9.517923 30 C 5.829157 8.135068 7.910535 12.682329 9.047119 31 C 4.500092 6.782011 6.560213 11.426458 7.714712 32 H 7.059181 8.501264 7.732622 10.104565 8.038567 33 H 5.474150 7.182671 7.017648 11.440444 8.010796 34 H 2.470419 4.214241 3.203596 7.088305 3.802830 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934292 37 H 4.825379 2.718495 2.721967 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157532 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677025 4.580287 2.144395 41 H 4.847978 7.102670 6.268741 9.801500 6.920577 42 H 7.580111 9.971401 9.579873 13.921220 10.586378 43 H 6.474586 8.684624 8.601607 13.555104 9.809004 44 H 3.044623 4.662546 4.599608 9.535445 5.744034 45 H 2.631740 3.929809 3.455183 7.854360 4.314527 46 H 2.745160 4.782416 4.140491 8.473121 5.014408 47 H 2.699096 4.526522 4.395807 9.382202 5.560866 48 H 3.427877 5.713625 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053882 8.999619 7.885113 6.674510 27 C 8.706670 9.619015 9.369453 8.139135 7.046845 28 C 10.083657 11.000500 10.733002 9.484341 8.412936 29 C 10.820402 11.833999 11.694286 10.505182 9.356482 30 C 10.279617 11.387071 11.407705 10.316572 9.085734 31 C 8.923627 10.050468 10.126520 9.085027 7.826045 32 H 8.965775 9.529461 9.243808 8.345798 7.704981 33 H 8.978204 10.028548 10.214764 9.380439 8.252684 34 H 5.149288 6.027662 5.844189 4.703443 3.517958 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909849 4.235145 5.267311 5.289035 4.294294 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286458 9.087141 8.705445 7.418709 6.423844 42 H 11.894963 12.899899 12.734421 11.525909 10.396923 43 H 10.990483 12.148149 12.253551 11.212379 9.951705 44 H 6.707950 7.877698 8.206674 7.445567 6.197735 45 H 5.310445 6.355977 6.568147 5.796728 4.630957 46 H 6.362750 7.338476 7.212627 6.061709 4.842003 47 H 6.749235 7.894679 8.044722 7.085097 5.784519 48 H 7.780709 8.868335 8.852750 7.736721 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138757 5.137776 5.713060 6.259841 6.255401 33 H 3.393765 4.307304 4.736932 4.448321 3.557867 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938215 4.876675 4.949810 4.038892 36 H 7.234988 8.256609 9.528867 9.938506 9.113503 37 H 8.326222 9.154245 10.513600 11.135730 10.472745 38 H 10.034498 10.646460 12.028854 12.830291 12.335223 39 H 8.101127 8.172892 9.469784 10.584763 10.536198 40 H 5.845714 6.097765 7.445967 8.444793 8.270255 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360047 3.611749 4.716641 5.485268 5.324356 47 H 3.995959 4.611083 5.522628 5.913002 5.448145 48 H 2.664146 3.038889 3.795302 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717764 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388155 5.246158 0.000000 35 H 2.804243 7.004628 4.399274 3.488798 0.000000 36 H 7.763642 9.348670 8.016752 5.250612 5.199770 37 H 9.098668 9.414562 9.050749 5.696829 6.828812 38 H 10.984073 10.350757 10.832917 7.057666 8.936623 39 H 9.377408 8.350106 9.752936 4.963979 8.038075 40 H 7.067324 7.169768 7.724764 2.691114 5.585020 41 H 3.358320 5.064702 5.006577 3.154340 4.414027 42 H 3.376735 6.943439 5.222088 6.904326 5.947149 43 H 2.129379 6.934131 3.784985 6.532446 4.530450 44 H 2.971935 5.153366 2.541340 3.533712 2.451206 45 H 4.131001 4.682231 3.705234 2.395414 3.255552 46 H 4.353281 7.438489 6.391898 2.552957 3.054030 47 H 4.500953 8.579712 6.691629 3.837353 2.508585 48 H 3.199575 7.595336 5.774865 3.652636 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263648 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844808 10.138284 7.348492 5.422767 42 H 10.993710 12.213735 13.900964 11.566777 9.466311 43 H 9.610299 11.099045 13.062622 11.485759 9.182472 44 H 5.522561 6.719410 8.685120 7.983185 5.777255 45 H 4.826432 5.503046 7.206548 6.318551 4.272314 46 H 5.800036 6.802181 8.358542 6.287293 3.970791 47 H 5.429697 6.936664 8.818358 7.499704 5.133028 48 H 6.718215 8.072421 9.857031 7.990500 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371535 6.436936 6.187934 4.651631 4.331886 47 H 4.720235 6.816445 6.074744 4.766734 4.906387 48 H 3.315816 5.104016 4.705301 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469984407 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071464174 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000012 0.000016 -0.000019 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2901. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2901. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000107 0.000005633 0.000002248 2 9 0.000002921 0.000004264 0.000002004 3 9 -0.000002714 -0.000002443 -0.000001277 4 8 -0.000000898 -0.000001324 -0.000000771 5 7 0.000004767 -0.000001328 0.000000175 6 7 0.000004498 -0.000003693 -0.000000963 7 7 0.000007629 -0.000003050 -0.000000290 8 7 -0.000001444 0.000001240 0.000000219 9 7 -0.000003649 -0.000007452 -0.000003329 10 6 0.000006165 -0.000004572 -0.000001062 11 6 0.000006396 -0.000001149 0.000000474 12 6 0.000003194 0.000000690 0.000000628 13 6 0.000000009 0.000000674 0.000000329 14 6 -0.000001064 0.000003245 0.000001028 15 6 -0.000004079 0.000003409 0.000000802 16 6 -0.000000844 0.000003237 0.000001204 17 6 -0.000000363 0.000004041 0.000001521 18 6 -0.000001069 0.000001793 0.000000520 19 6 -0.000003201 -0.000005877 -0.000002664 20 6 -0.000001620 -0.000000283 -0.000000335 21 6 -0.000000922 -0.000000016 -0.000000057 22 6 -0.000001420 -0.000001918 -0.000000843 23 6 -0.000002623 -0.000004028 -0.000001856 24 6 -0.000003372 -0.000004211 -0.000002024 25 6 -0.000002935 -0.000002328 -0.000001324 26 6 0.000000163 0.000000810 0.000000423 27 6 -0.000001254 -0.000000884 -0.000000467 28 6 -0.000001404 -0.000000672 -0.000000494 29 6 -0.000000036 0.000000991 0.000000407 30 6 0.000001354 0.000002754 0.000001242 31 6 0.000001372 0.000002695 0.000001151 32 1 0.000006570 -0.000006724 -0.000001796 33 1 0.000006809 0.000000971 0.000001176 34 1 -0.000001382 -0.000001261 -0.000000545 35 1 -0.000000101 0.000004747 0.000001814 36 1 0.000000106 0.000004865 0.000001873 37 1 0.000000165 0.000001518 0.000000619 38 1 -0.000000803 -0.000001714 -0.000000753 39 1 -0.000004435 -0.000005826 -0.000002801 40 1 -0.000003500 -0.000002507 -0.000001408 41 1 -0.000002291 -0.000002290 -0.000001142 42 1 -0.000000189 0.000001054 0.000000388 43 1 0.000002438 0.000004151 0.000001902 44 1 0.000004076 0.000002378 0.000001413 45 1 0.000003122 0.000000075 0.000000407 46 1 -0.000005020 0.000001756 0.000000076 47 1 -0.000004985 0.000005057 0.000001342 48 1 -0.000004244 0.000003502 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007629 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000045 Search for a local minimum. Step number 66 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 66 DE= 2.41D-11 DEPred=-1.99D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.13D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00174 0.00234 0.00315 0.00355 0.00688 Eigenvalues --- 0.00848 0.01139 0.01347 0.01685 0.01775 Eigenvalues --- 0.01829 0.01893 0.01949 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02280 0.02283 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02561 Eigenvalues --- 0.02587 0.02669 0.03584 0.03847 0.04716 Eigenvalues --- 0.04840 0.04967 0.05379 0.05453 0.05601 Eigenvalues --- 0.05697 0.05951 0.05974 0.06558 0.06944 Eigenvalues --- 0.07554 0.08324 0.08473 0.09614 0.12759 Eigenvalues --- 0.15089 0.15565 0.15784 0.15895 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16029 0.16078 0.16164 0.16458 0.17082 Eigenvalues --- 0.19223 0.19489 0.20753 0.22058 0.22251 Eigenvalues --- 0.22834 0.22888 0.23121 0.23612 0.24026 Eigenvalues --- 0.24246 0.24641 0.24955 0.25001 0.25053 Eigenvalues --- 0.25222 0.25678 0.25837 0.26436 0.26451 Eigenvalues --- 0.29530 0.30055 0.30511 0.31398 0.32645 Eigenvalues --- 0.33740 0.34176 0.34844 0.34958 0.35000 Eigenvalues --- 0.35077 0.35156 0.35385 0.35849 0.35950 Eigenvalues --- 0.35987 0.36002 0.36036 0.36088 0.36183 Eigenvalues --- 0.36407 0.36492 0.36612 0.37213 0.38528 Eigenvalues --- 0.39184 0.40256 0.41489 0.42380 0.42923 Eigenvalues --- 0.43248 0.43904 0.46117 0.46347 0.46919 Eigenvalues --- 0.47189 0.47399 0.47627 0.47992 0.48346 Eigenvalues --- 0.48842 0.49481 0.50546 0.52262 0.52789 Eigenvalues --- 0.53520 0.53859 0.54555 0.55802 0.60177 Eigenvalues --- 0.63651 0.67404 1.29101 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-4.38467480D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.74135180D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004652 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 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-0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000279 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.286282D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103167 6.706954 2 9 0 -1.697959 11.030868 3.033330 3 9 0 2.321128 9.169671 -0.074249 4 8 0 1.177305 8.315289 4.492332 5 7 0 1.079663 11.286656 4.980764 6 7 0 2.365470 11.070296 5.325474 7 7 0 2.158594 13.025048 4.211873 8 7 0 -0.480507 7.326305 6.511777 9 7 0 3.577049 4.015046 12.028614 10 6 0 2.968326 12.140065 4.844083 11 6 0 0.977269 12.448357 4.315581 12 6 0 0.046930 10.313795 5.240858 13 6 0 0.063484 9.133603 4.239504 14 6 0 -1.258133 8.319264 4.395883 15 6 0 -1.262520 7.089592 3.487090 16 6 0 -1.427900 7.895380 5.824324 17 6 0 -2.170536 7.374840 8.072286 18 6 0 -0.877208 7.027837 7.795475 19 6 0 2.820729 4.525181 11.313087 20 6 0 0.069096 6.385312 8.712491 21 6 0 -0.209389 6.270705 10.078589 22 6 0 0.686347 5.659808 10.934073 23 6 0 1.889806 5.153219 10.432569 24 6 0 2.181381 5.264887 9.070400 25 6 0 1.275717 5.875525 8.223228 26 6 0 0.192754 9.629653 2.811896 27 6 0 1.221326 9.171598 1.995005 28 6 0 1.317694 9.627938 0.693626 29 6 0 0.424059 10.533396 0.153384 30 6 0 -0.604298 11.000370 0.960191 31 6 0 -0.697939 10.542418 2.259050 32 1 0 4.029024 12.289408 4.960233 33 1 0 0.037500 12.824273 3.946836 34 1 0 0.991855 7.854056 5.328284 35 1 0 -2.085135 8.975092 4.125317 36 1 0 -2.727370 7.232201 8.982010 37 1 0 -1.127609 6.672460 10.482504 38 1 0 0.464458 5.577886 11.988007 39 1 0 3.110701 4.872382 8.684003 40 1 0 1.494926 5.956751 7.169191 41 1 0 1.937662 8.464707 2.381690 42 1 0 0.534547 10.864840 -0.868148 43 1 0 -1.328838 11.713595 0.596351 44 1 0 -0.907537 10.831518 5.209456 45 1 0 0.199160 9.921027 6.243300 46 1 0 -0.412101 6.452174 3.721653 47 1 0 -2.178052 6.518131 3.627608 48 1 0 -1.197692 7.387423 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647056 4.215470 4.784554 0.000000 5 N 5.382630 3.401927 5.619254 3.012826 0.000000 6 N 6.202003 4.665504 5.724626 3.113828 1.348680 7 N 7.487722 4.498746 5.767251 4.819068 2.185702 8 N 2.551101 5.225473 7.390731 2.793669 4.523551 9 N 9.328374 12.568317 13.214643 9.002578 10.430026 10 C 7.364411 5.126729 5.782049 4.237971 2.077026 11 C 6.297038 3.287900 5.641485 4.141679 1.342573 12 C 3.966864 2.903792 5.893331 2.414966 1.442444 13 C 3.993461 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066397 5.789334 2.437350 3.822668 15 C 3.752959 3.991135 5.463735 2.909569 5.033113 16 C 1.731166 4.206408 7.104379 2.955947 4.301188 17 C 1.711870 6.243472 9.474307 4.990847 5.951773 18 C 2.538386 6.275023 8.760672 4.097476 5.467128 19 C 8.171589 11.458484 12.308222 7.974238 9.425877 20 C 3.975443 7.546955 9.488472 4.771025 6.242612 21 C 4.688197 8.631956 10.857608 6.108152 7.266996 22 C 6.059623 9.846569 11.669396 6.984887 8.201097 23 C 6.749037 10.107796 11.256605 6.767035 8.246063 24 C 6.283988 9.205542 9.944419 5.592122 7.362106 25 C 4.971897 7.896540 8.988460 4.458892 6.311287 26 C 5.204116 2.363733 3.615437 2.349629 2.869888 27 C 6.352223 3.613478 2.343370 2.640425 3.661734 28 C 7.503058 4.066521 1.344068 4.021557 4.602995 29 C 7.740925 3.611721 2.347431 4.930907 4.929585 30 C 6.833831 2.344127 3.602726 4.781191 4.368374 31 C 5.531213 1.355778 4.055056 3.669358 3.334889 32 H 8.283899 6.172131 6.164063 4.913742 3.115231 33 H 6.208966 2.657558 5.894082 4.682698 2.125883 34 H 4.138783 4.753319 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011366 36 H 2.442368 7.132766 10.547841 6.047873 6.851428 37 H 4.410472 8.649346 11.383096 6.625230 7.512123 38 H 6.753044 10.705012 12.721877 8.011658 9.059248 39 H 7.106787 9.642628 9.787600 5.758624 7.679975 40 H 4.915175 7.283304 7.966988 3.581782 5.776638 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587613 5.970602 5.889385 43 H 7.269895 2.557584 4.499278 5.745250 5.020581 44 H 3.696844 2.323796 6.411205 3.345480 2.051442 45 H 3.624979 3.890335 6.706616 2.569250 2.057723 46 H 4.223784 4.805377 5.409640 2.567363 5.213725 47 H 3.538315 4.576948 6.401331 3.903325 5.931489 48 H 4.648420 3.724848 4.678740 3.271837 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688055 0.000000 9 N 9.806965 12.012227 7.606819 0.000000 10 C 1.318931 1.355931 6.152068 10.862963 0.000000 11 C 2.201372 1.318656 5.760539 11.720515 2.082946 12 C 2.440303 3.587315 3.289152 9.910076 3.468032 13 C 3.198319 4.419682 2.953892 9.960673 4.224031 14 C 4.643578 5.818272 2.463265 10.008189 5.715099 15 C 5.691043 6.889047 3.133099 10.287463 6.726721 16 C 4.971780 6.463469 1.301534 8.865648 6.189106 17 C 6.463491 8.097469 2.300813 7.744384 7.715994 18 C 5.740849 7.617404 1.376349 6.843740 7.045121 19 C 8.882415 11.095648 6.465063 1.159412 9.992810 20 C 6.220473 8.289008 2.455743 5.377785 7.515803 21 C 7.228974 9.254558 3.729604 4.819513 8.482176 22 C 7.971776 10.079793 4.867798 3.501345 9.180911 23 C 7.830738 10.036682 5.070828 2.586424 9.011681 24 C 6.910942 9.155648 4.228669 3.501574 8.108582 25 C 6.047328 8.245369 2.849237 4.820630 7.316283 26 C 3.621356 4.165714 4.409967 11.310400 4.258610 27 C 4.000767 4.543352 5.167453 11.524442 4.470017 28 C 4.963088 4.962412 6.510140 12.848782 5.124613 29 C 5.550482 5.068360 7.178637 13.908677 5.572910 30 C 5.280161 4.722958 6.658392 13.740029 5.398811 31 C 4.366473 4.258726 5.336324 12.503059 4.761971 32 H 2.094528 2.144695 6.882990 10.891803 1.077439 33 H 3.224364 2.146997 6.088917 12.467800 3.140531 34 H 3.497288 5.417270 1.961384 8.143442 4.744551 35 H 5.063411 5.866759 3.314893 10.914416 6.005926 36 H 7.351071 8.954547 3.340554 7.705685 8.581988 37 H 7.624796 9.511851 4.075895 5.620153 8.857944 38 H 8.841366 10.899476 5.825721 3.483151 10.018343 39 H 7.088669 9.347322 4.861799 3.484096 8.220978 40 H 5.505042 7.690710 2.492029 5.632002 6.768339 41 H 3.954488 4.918851 4.919464 10.749429 4.542456 42 H 6.461845 5.754185 8.247112 14.916533 6.338696 43 H 6.035424 5.191733 7.413518 14.629833 6.057286 44 H 3.283756 3.899731 3.763630 10.633754 4.107080 45 H 2.618420 4.195357 2.695665 8.930879 3.814475 46 H 5.622649 7.074705 2.924650 9.531973 6.711128 47 H 6.651958 7.841418 3.442852 10.486349 7.718236 48 H 5.879916 6.795550 4.132821 11.228177 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439242 1.547849 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892108 2.503813 1.499648 2.477763 17 C 7.054224 4.644523 4.772243 3.903889 4.682935 18 C 6.703044 4.263522 4.238406 3.656517 4.326022 19 C 10.730338 8.835948 8.881190 8.881435 9.192136 20 C 7.544409 5.242681 5.249833 4.912719 5.438200 21 C 8.531343 6.309986 6.508883 6.131036 6.725141 22 C 9.485434 7.381134 7.567857 7.321314 7.829426 23 C 9.563958 7.548615 7.585048 7.508324 7.869331 24 C 8.698300 6.686758 6.541407 6.558245 6.809064 25 C 7.652509 5.486591 5.287215 5.200079 5.508867 26 C 3.289625 2.527681 1.516853 2.516189 3.004267 27 C 4.022659 3.635846 2.525830 3.555054 3.567991 28 C 4.603175 4.771012 3.793503 4.696192 4.572105 29 C 4.614867 5.106157 4.334260 5.072568 5.081135 30 C 3.982043 4.384016 3.832055 4.406791 4.702410 31 C 3.266228 3.081928 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.118990 6.635855 7.563642 33 H 1.077243 2.824373 3.702347 4.709078 5.898135 34 H 4.704613 2.636445 1.919520 2.479564 3.009420 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918851 5.584727 5.821989 4.936894 5.688609 37 H 8.707608 6.489507 6.815495 6.306817 7.009138 38 H 10.311763 8.253919 8.534823 8.253655 8.805299 39 H 9.001669 7.130983 6.870016 7.025360 7.144858 40 H 7.109994 4.979859 4.552415 4.566403 4.737584 41 H 4.531199 3.894719 2.722396 3.780375 3.654315 42 H 5.438252 6.153160 5.413612 6.115855 6.037387 43 H 4.437418 5.042184 4.676268 5.095383 5.453639 44 H 2.639257 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157230 2.846453 4.213101 46 H 6.183633 4.175021 2.772077 2.157865 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818366 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195471 4.257325 1.427012 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258272 6.734839 27 C 4.828128 7.187935 6.530315 10.534417 7.363127 28 C 6.071582 8.466925 7.874921 11.877298 8.739326 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135076 7.910538 12.682324 9.047119 31 C 4.500094 6.782021 6.560216 11.426450 7.714712 32 H 7.059190 8.501317 7.732648 10.104551 8.038583 33 H 5.474153 7.182693 7.017649 11.440409 8.010786 34 H 2.470421 4.214251 3.203602 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756309 4.032638 2.677027 4.580286 2.144395 41 H 4.847977 7.102675 6.268745 9.801507 6.920583 42 H 7.580111 9.971406 9.579875 13.921221 10.586380 43 H 6.474588 8.684633 8.601610 13.555096 9.809003 44 H 3.044626 4.662572 4.599609 9.535416 5.744024 45 H 2.631750 3.929849 3.455194 7.854331 4.314522 46 H 2.745162 4.782406 4.140500 8.473156 5.014427 47 H 2.699093 4.526496 4.395806 9.382230 5.560876 48 H 3.427876 5.713613 5.374983 10.150577 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015553 9.053897 8.999617 7.885093 6.674489 27 C 8.706690 9.619033 9.369456 8.139122 7.046830 28 C 10.083677 11.000518 10.733006 9.484330 8.412923 29 C 10.820420 11.834014 11.694287 10.505167 9.356466 30 C 10.279634 11.387084 11.407702 10.316552 9.085714 31 C 8.923644 10.050480 10.126515 9.085004 7.826023 32 H 8.965852 9.529525 9.243804 8.345727 7.704916 33 H 8.978230 10.028561 10.214736 9.380376 8.252624 34 H 5.149309 6.027680 5.844190 4.703424 3.517934 35 H 6.802468 8.064203 8.377845 7.511498 6.139667 36 H 2.909843 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286479 9.087161 8.705452 7.418699 6.423831 42 H 11.894981 12.899915 12.734423 11.525895 10.396909 43 H 10.990498 12.148160 12.253545 11.212358 9.951684 44 H 6.707972 7.877708 8.206650 7.445514 6.197684 45 H 5.310481 6.355996 6.568123 5.796665 4.630893 46 H 6.362756 7.338490 7.212659 6.061757 4.842049 47 H 6.749223 7.894677 8.044746 7.085143 5.784565 48 H 7.780713 8.868345 8.852774 7.736757 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138737 5.137751 5.713026 6.259803 6.255368 33 H 3.393788 4.307334 4.736965 4.448351 3.557890 34 H 3.181747 3.591563 4.973217 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234999 8.256615 9.528872 9.938512 9.113513 37 H 8.326258 9.154278 10.513633 11.135762 10.472779 38 H 10.034523 10.646487 12.028881 12.830316 12.335246 39 H 8.101092 8.172864 9.469758 10.584734 10.536163 40 H 5.845672 6.097729 7.445937 8.444761 8.270219 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360041 3.611740 4.716632 5.485260 5.324349 47 H 3.995957 4.611079 5.522626 5.913000 5.448145 48 H 2.664145 3.038888 3.795300 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717739 0.000000 33 H 2.931954 4.152748 0.000000 34 H 4.416208 5.388154 5.246166 0.000000 35 H 2.804243 7.004621 4.399276 3.488799 0.000000 36 H 7.763654 9.348737 8.016779 5.250624 5.199769 37 H 9.098702 9.414693 9.050814 5.696865 6.828820 38 H 10.984095 10.350858 10.832952 7.057691 8.936628 39 H 9.377371 8.349974 9.752841 4.963944 8.038069 40 H 7.067283 7.169638 7.724670 2.691057 5.585014 41 H 3.358320 5.064683 5.006608 3.154340 4.414026 42 H 3.376735 6.943399 5.222117 6.904326 5.947149 43 H 2.129379 6.934097 3.785001 6.532446 4.530451 44 H 2.971937 5.153367 2.541334 3.533708 2.451206 45 H 4.131000 4.682237 3.705229 2.395410 3.255556 46 H 4.353275 7.438479 6.391908 2.552964 3.054030 47 H 4.500953 8.579704 6.691637 3.837356 2.508586 48 H 3.199573 7.595322 5.774878 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263631 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844841 10.138313 7.348468 5.422733 42 H 10.993715 12.213767 13.900989 11.566751 9.466281 43 H 9.610310 11.099078 13.062643 11.485723 9.182436 44 H 5.522593 6.719466 8.685146 7.983109 5.777174 45 H 4.826478 5.503122 7.206588 6.318459 4.272209 46 H 5.800023 6.802174 8.358549 6.287353 3.970858 47 H 5.429665 6.936630 8.818344 7.499769 5.133101 48 H 6.718199 8.072415 9.857036 7.990545 5.625142 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181640 6.118505 1.767090 0.000000 46 H 3.371524 6.436927 6.187929 4.651630 4.331891 47 H 4.720230 6.816443 6.074745 4.766734 4.906391 48 H 3.315816 5.104012 4.705297 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468479353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069959145 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2792. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000121 0.000005733 0.000002181 2 9 0.000002874 0.000004340 0.000002009 3 9 -0.000002758 -0.000002405 -0.000001278 4 8 -0.000001100 -0.000001352 -0.000000481 5 7 0.000004628 -0.000001185 0.000000095 6 7 0.000004763 -0.000003797 -0.000000764 7 7 0.000007191 -0.000003129 -0.000000245 8 7 -0.000001499 0.000001299 0.000000387 9 7 -0.000003630 -0.000007476 -0.000003328 10 6 0.000006239 -0.000004769 -0.000001082 11 6 0.000006478 -0.000000838 0.000000224 12 6 0.000003096 0.000000479 0.000000592 13 6 0.000000328 0.000000965 0.000000312 14 6 -0.000001064 0.000003206 0.000001147 15 6 -0.000004075 0.000003352 0.000000827 16 6 -0.000001029 0.000003051 0.000001060 17 6 -0.000000128 0.000004044 0.000001537 18 6 -0.000001133 0.000001585 0.000000556 19 6 -0.000003223 -0.000005894 -0.000002642 20 6 -0.000001665 -0.000000179 -0.000000286 21 6 -0.000000798 -0.000000075 -0.000000156 22 6 -0.000001397 -0.000001812 -0.000000952 23 6 -0.000002721 -0.000003958 -0.000001871 24 6 -0.000003543 -0.000004207 -0.000002112 25 6 -0.000002863 -0.000002393 -0.000001203 26 6 0.000000186 0.000000869 0.000000253 27 6 -0.000001280 -0.000000861 -0.000000451 28 6 -0.000001382 -0.000000743 -0.000000458 29 6 -0.000000042 0.000001032 0.000000369 30 6 0.000001350 0.000002727 0.000001279 31 6 0.000001506 0.000002557 0.000001130 32 1 0.000006608 -0.000006683 -0.000001753 33 1 0.000006929 0.000000862 0.000001214 34 1 -0.000001314 -0.000001117 -0.000000711 35 1 -0.000000124 0.000004760 0.000001837 36 1 0.000000144 0.000004850 0.000001914 37 1 0.000000156 0.000001609 0.000000639 38 1 -0.000000774 -0.000001697 -0.000000756 39 1 -0.000004434 -0.000005866 -0.000002797 40 1 -0.000003521 -0.000002554 -0.000001393 41 1 -0.000002315 -0.000002223 -0.000001150 42 1 -0.000000176 0.000001052 0.000000385 43 1 0.000002401 0.000004174 0.000001896 44 1 0.000004108 0.000002315 0.000001419 45 1 0.000003180 0.000000044 0.000000381 46 1 -0.000005073 0.000001781 0.000000058 47 1 -0.000004998 0.000005043 0.000001336 48 1 -0.000004226 0.000003483 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007476 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000223 RMS 0.000000049 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 67 DE= -9.09D-13 DEPred=-2.29D-11 R= 3.98D-02 Trust test= 3.98D-02 RLast= 1.29D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00211 0.00235 0.00284 0.00350 0.00693 Eigenvalues --- 0.00843 0.01135 0.01342 0.01685 0.01773 Eigenvalues --- 0.01828 0.01890 0.01949 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02252 0.02257 0.02272 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02548 Eigenvalues --- 0.02587 0.02665 0.03582 0.03832 0.04714 Eigenvalues --- 0.04839 0.04978 0.05381 0.05449 0.05600 Eigenvalues --- 0.05697 0.05939 0.05977 0.06547 0.06929 Eigenvalues --- 0.07533 0.08296 0.08469 0.09610 0.12746 Eigenvalues --- 0.15029 0.15536 0.15768 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16014 Eigenvalues --- 0.16028 0.16077 0.16165 0.16447 0.17093 Eigenvalues --- 0.19225 0.19482 0.20742 0.22058 0.22273 Eigenvalues --- 0.22809 0.22901 0.23111 0.23614 0.24034 Eigenvalues --- 0.24256 0.24647 0.24954 0.25000 0.25070 Eigenvalues --- 0.25227 0.25687 0.25819 0.26407 0.26438 Eigenvalues --- 0.29488 0.30042 0.30498 0.31385 0.32626 Eigenvalues --- 0.33727 0.34192 0.34839 0.34954 0.34997 Eigenvalues --- 0.35072 0.35144 0.35382 0.35847 0.35950 Eigenvalues --- 0.35988 0.36003 0.36038 0.36083 0.36178 Eigenvalues --- 0.36409 0.36493 0.36621 0.37221 0.38537 Eigenvalues --- 0.39183 0.40247 0.41467 0.42382 0.42924 Eigenvalues --- 0.43222 0.43876 0.46119 0.46349 0.46910 Eigenvalues --- 0.47138 0.47374 0.47627 0.47993 0.48334 Eigenvalues --- 0.48844 0.49457 0.50545 0.52257 0.52787 Eigenvalues --- 0.53490 0.53848 0.54538 0.55832 0.60185 Eigenvalues --- 0.63647 0.67458 1.29078 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-5.53005078D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.11382327D-03 Quartic linear search produced a step of -0.46624. Iteration 1 RMS(Cart)= 0.00002123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 -0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A57 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 -0.00000 0.00000 2.06838 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 -0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 -0.00000 0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 -0.00000 0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00001 0.00000 0.00001 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00000 0.00001 1.24371 D6 -0.85111 0.00000 0.00000 0.00000 0.00001 -0.85111 D7 -2.93437 -0.00000 0.00000 0.00000 0.00001 -2.93437 D8 0.00645 0.00000 -0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 -0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 -0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 -0.00000 0.00000 0.00000 0.08209 D14 -1.34745 -0.00000 -0.00001 -0.00000 -0.00001 -1.34746 D15 2.79714 -0.00000 -0.00001 -0.00000 -0.00001 2.79713 D16 0.75017 -0.00000 -0.00001 -0.00000 -0.00001 0.75015 D17 1.70792 -0.00000 -0.00001 -0.00000 -0.00001 1.70791 D18 -0.43067 -0.00000 -0.00001 -0.00000 -0.00001 -0.43068 D19 -2.47764 -0.00000 -0.00001 -0.00000 -0.00001 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 -0.00001 -0.00000 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-0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 -0.00000 0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000021 0.000004 NO Predicted change in Energy=-1.980079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103186 6.706961 2 9 0 -1.697966 11.030859 3.033320 3 9 0 2.321140 9.169677 -0.074242 4 8 0 1.177308 8.315300 4.492338 5 7 0 1.079650 11.286664 4.980768 6 7 0 2.365454 11.070313 5.325496 7 7 0 2.158583 13.025054 4.211876 8 7 0 -0.480507 7.326300 6.511775 9 7 0 3.577043 4.015019 12.028601 10 6 0 2.968311 12.140081 4.844105 11 6 0 0.977260 12.448359 4.315573 12 6 0 0.046920 10.313799 5.240856 13 6 0 0.063483 9.133607 4.239505 14 6 0 -1.258130 8.319261 4.395882 15 6 0 -1.262508 7.089586 3.487092 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170527 7.374860 8.072292 18 6 0 -0.877204 7.027842 7.795476 19 6 0 2.820725 4.525161 11.313078 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209371 6.270732 10.078593 22 6 0 0.686363 5.659829 10.934074 23 6 0 1.889805 5.153207 10.432562 24 6 0 2.181364 5.264848 9.070388 25 6 0 1.275703 5.875494 8.223219 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221332 9.171603 1.995009 28 6 0 1.317701 9.627940 0.693629 29 6 0 0.424063 10.533392 0.153382 30 6 0 -0.604299 11.000361 0.960184 31 6 0 -0.697941 10.542412 2.259044 32 1 0 4.029006 12.289431 4.960268 33 1 0 0.037494 12.824266 3.946812 34 1 0 0.991857 7.854063 5.328288 35 1 0 -2.085134 8.975084 4.125312 36 1 0 -2.727357 7.232230 8.982020 37 1 0 -1.127577 6.672514 10.482513 38 1 0 0.464486 5.577927 11.988012 39 1 0 3.110671 4.872317 8.683985 40 1 0 1.494899 5.956699 7.169178 41 1 0 1.937671 8.464717 2.381698 42 1 0 0.534552 10.864833 -0.868151 43 1 0 -1.328842 11.713581 0.596341 44 1 0 -0.907550 10.831519 5.209449 45 1 0 0.199146 9.921033 6.243299 46 1 0 -0.412088 6.452173 3.721660 47 1 0 -2.178038 6.518121 3.627609 48 1 0 -1.197677 7.387414 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382609 3.401932 5.619257 3.012823 0.000000 6 N 6.201978 4.665513 5.724645 3.113830 1.348680 7 N 7.487701 4.498753 5.767249 4.819061 2.185702 8 N 2.551101 5.225477 7.390729 2.793670 4.523555 9 N 9.328374 12.568326 13.214636 9.002578 10.430041 10 C 7.364386 5.126740 5.782064 4.237969 2.077026 11 C 6.297021 3.287904 5.641475 4.141671 1.342573 12 C 3.966845 2.903793 5.893332 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752971 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474305 4.990841 5.951755 18 C 2.538386 6.275024 8.760669 4.097473 5.467122 19 C 8.171589 11.458493 12.308215 7.974237 9.425890 20 C 3.975442 7.546958 9.488468 4.771023 6.242612 21 C 4.688198 8.631952 10.857598 6.108141 7.266978 22 C 6.059623 9.846568 11.669386 6.984878 8.201086 23 C 6.749036 10.107802 11.256599 6.767034 8.246072 24 C 6.283987 9.205556 9.944420 5.592130 7.362134 25 C 4.971896 7.896553 8.988461 4.458902 6.311314 26 C 5.204111 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833826 2.344127 3.602726 4.781191 4.368380 31 C 5.531207 1.355778 4.055056 3.669359 3.334895 32 H 8.283873 6.172143 6.164087 4.913742 3.115231 33 H 6.208952 2.657555 5.894060 4.682687 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011367 36 H 2.442369 7.132759 10.547839 6.047867 6.851406 37 H 4.410473 8.649334 11.383082 6.625212 7.512086 38 H 6.753044 10.705007 12.721864 8.011645 9.059226 39 H 7.106786 9.642647 9.787605 5.758640 7.680020 40 H 4.915173 7.283324 7.966996 3.581806 5.776685 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970603 5.889390 43 H 7.269890 2.557583 4.499277 5.745250 5.020587 44 H 3.696825 2.323796 6.411204 3.345480 2.051442 45 H 3.624954 3.890336 6.706617 2.569249 2.057722 46 H 4.223795 4.805378 5.409643 2.567365 5.213725 47 H 3.538334 4.576948 6.401332 3.903326 5.931490 48 H 4.648431 3.724849 4.678741 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688059 0.000000 9 N 9.806974 12.012242 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862973 0.000000 11 C 2.201372 1.318656 5.760544 11.720533 2.082946 12 C 2.440303 3.587315 3.289159 9.910090 3.468032 13 C 3.198325 4.419680 2.953895 9.960676 4.224033 14 C 4.643580 5.818272 2.463264 10.008187 5.715101 15 C 5.691048 6.889047 3.133092 10.287449 6.726724 16 C 4.971775 6.463466 1.301534 8.865647 6.189101 17 C 6.463465 8.097450 2.300813 7.744383 7.715969 18 C 5.740836 7.617398 1.376349 6.843739 7.045110 19 C 8.882421 11.095661 6.465062 1.159412 9.992818 20 C 6.220466 8.289007 2.455742 5.377784 7.515797 21 C 7.228944 9.254537 3.729602 4.819513 8.482146 22 C 7.971752 10.079778 4.867797 3.501346 9.180887 23 C 7.830741 10.036691 5.070827 2.586424 9.011684 24 C 6.910971 9.155679 4.228669 3.501574 8.108612 25 C 6.047354 8.245397 2.849238 4.820629 7.316310 26 C 3.621369 4.165714 4.409969 11.310402 4.258619 27 C 4.000783 4.543350 5.167453 11.524440 4.470028 28 C 4.963106 4.962412 6.510140 12.848779 5.124629 29 C 5.550500 5.068364 7.178638 13.908677 5.572928 30 C 5.280178 4.722965 6.658393 13.740032 5.398828 31 C 4.366486 4.258732 5.336326 12.503064 4.761984 32 H 2.094528 2.144695 6.882990 10.891809 1.077439 33 H 3.224364 2.146997 6.088924 12.467821 3.140531 34 H 3.497290 5.417266 1.961385 8.143442 4.744550 35 H 5.063414 5.866761 3.314893 10.914416 6.005929 36 H 7.351039 8.954524 3.340553 7.705684 8.581957 37 H 7.624744 9.511809 4.075893 5.620153 8.857892 38 H 8.841329 10.899448 5.825719 3.483151 10.018305 39 H 7.088720 9.347372 4.861800 3.484095 8.221031 40 H 5.505095 7.690758 2.492031 5.632002 6.768392 41 H 3.954501 4.918844 4.919463 10.749424 4.542463 42 H 6.461864 5.754190 8.247112 14.916532 6.338715 43 H 6.035440 5.191743 7.413519 14.629838 6.057304 44 H 3.283755 3.899733 3.763639 10.633771 4.107080 45 H 2.618415 4.195357 2.695672 8.930897 3.814472 46 H 5.622654 7.074703 2.924640 9.531954 6.711131 47 H 6.651962 7.841418 3.442844 10.486331 7.718239 48 H 5.879925 6.795551 4.132815 11.228162 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054211 4.644509 4.772238 3.903890 4.682941 18 C 6.703041 4.263520 4.238404 3.656516 4.326020 19 C 10.730354 8.835961 8.881193 8.881433 9.192122 20 C 7.544413 5.242684 5.249833 4.912718 5.438194 21 C 8.531329 6.309975 6.508875 6.131034 6.725140 22 C 9.485427 7.381129 7.567851 7.321311 7.829422 23 C 9.563971 7.548626 7.585051 7.508322 7.869320 24 C 8.698330 6.686783 6.541418 6.558244 6.809046 25 C 7.652537 5.486616 5.287226 5.200079 5.508850 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022650 3.635847 2.525830 3.555054 3.567992 28 C 4.603166 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118994 6.635857 7.563648 33 H 1.077243 2.824373 3.702339 4.709075 5.898128 34 H 4.704610 2.636447 1.919520 2.479563 3.009417 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918833 5.584710 5.821982 4.936895 5.688617 37 H 8.707576 6.489482 6.815479 6.306814 7.009142 38 H 10.311745 8.253906 8.534813 8.253651 8.805298 39 H 9.001715 7.131020 6.870033 7.025360 7.144836 40 H 7.110039 4.979899 4.552437 4.566403 4.737561 41 H 4.531188 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437420 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846450 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534414 7.363124 28 C 6.071582 8.466923 7.874919 11.877295 8.739323 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829158 8.135073 7.910537 12.682327 9.047120 31 C 4.500093 6.782017 6.560215 11.426454 7.714713 32 H 7.059185 8.501289 7.732634 10.104555 8.038573 33 H 5.474153 7.182685 7.017651 11.440428 8.010793 34 H 2.470419 4.214245 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825383 2.718492 2.721968 4.570564 2.155806 38 H 6.851479 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756309 4.032635 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268742 9.801502 6.920579 42 H 7.580111 9.971403 9.579874 13.921219 10.586379 43 H 6.474587 8.684629 8.601609 13.555100 9.809004 44 H 3.044626 4.662561 4.599610 9.535432 5.744031 45 H 2.631745 3.929830 3.455190 7.854347 4.314526 46 H 2.745162 4.782412 4.140496 8.473138 5.014418 47 H 2.699094 4.526507 4.395805 9.382214 5.560869 48 H 3.427876 5.713619 5.374981 10.150563 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015545 9.053891 8.999618 7.885101 6.674497 27 C 8.706681 9.619025 9.369454 8.139126 7.046835 28 C 10.083668 11.000510 10.733003 9.484333 8.412927 29 C 10.820412 11.834008 11.694286 10.505172 9.356472 30 C 10.279627 11.387079 11.407704 10.316561 9.085722 31 C 8.923638 10.050476 10.126518 9.085014 7.826033 32 H 8.965815 9.529494 9.243803 8.345755 7.704941 33 H 8.978223 10.028561 10.214752 9.380406 8.252652 34 H 5.149300 6.027672 5.844189 4.703432 3.517944 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909845 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286469 9.087151 8.705447 7.418701 6.423834 42 H 11.894973 12.899908 12.734422 11.525900 10.396913 43 H 10.990493 12.148157 12.253549 11.212367 9.951693 44 H 6.707965 7.877707 8.206664 7.445539 6.197708 45 H 5.310468 6.355990 6.568136 5.796695 4.630923 46 H 6.362752 7.338482 7.212643 6.061734 4.842027 47 H 6.749226 7.894675 8.044732 7.085120 5.784542 48 H 7.780710 8.868340 8.852762 7.736740 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138750 5.137767 5.713049 6.259828 6.255389 33 H 3.393773 4.307315 4.736944 4.448332 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234994 8.256612 9.528870 9.938509 9.113509 37 H 8.326244 9.154264 10.513619 11.135749 10.472766 38 H 10.034513 10.646475 12.028869 12.830305 12.335237 39 H 8.101107 8.172874 9.469767 10.584745 10.536177 40 H 5.845689 6.097743 7.445948 8.444773 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388154 5.246161 0.000000 35 H 2.804243 7.004625 4.399275 3.488798 0.000000 36 H 7.763649 9.348702 8.016769 5.250618 5.199770 37 H 9.098689 9.414633 9.050792 5.696850 6.828817 38 H 10.984088 10.350811 10.832943 7.057680 8.936626 39 H 9.377387 8.350030 9.752883 4.963959 8.038071 40 H 7.067300 7.169692 7.724711 2.691081 5.585016 41 H 3.358320 5.064696 5.006588 3.154339 4.414026 42 H 3.376735 6.943426 5.222099 6.904326 5.947149 43 H 2.129379 6.934119 3.784991 6.532446 4.530451 44 H 2.971936 5.153366 2.541338 3.533710 2.451206 45 H 4.131001 4.682233 3.705233 2.395412 3.255553 46 H 4.353277 7.438484 6.391900 2.552961 3.054030 47 H 4.500953 8.579709 6.691632 3.837354 2.508586 48 H 3.199574 7.595332 5.774869 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844826 10.138299 7.348476 5.422745 42 H 10.993713 12.213754 13.900979 11.566760 9.466292 43 H 9.610306 11.099066 13.062636 11.485738 9.182450 44 H 5.522579 6.719445 8.685139 7.983144 5.777211 45 H 4.826456 5.503091 7.206574 6.318502 4.272256 46 H 5.800030 6.802176 8.358544 6.287324 3.970827 47 H 5.429680 6.936643 8.818347 7.499737 5.133066 48 H 6.718207 8.072417 9.857033 7.990524 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436929 6.187930 4.651630 4.331888 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315817 5.104014 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468638249 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070118039 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 618. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3431 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1265. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000106 0.000005701 0.000002236 2 9 0.000002890 0.000004297 0.000002017 3 9 -0.000002763 -0.000002413 -0.000001255 4 8 -0.000001066 -0.000001328 -0.000000644 5 7 0.000004805 -0.000001279 0.000000117 6 7 0.000004565 -0.000003698 -0.000000905 7 7 0.000007455 -0.000003078 -0.000000274 8 7 -0.000001455 0.000001285 0.000000273 9 7 -0.000003658 -0.000007435 -0.000003337 10 6 0.000006210 -0.000004728 -0.000001056 11 6 0.000006415 -0.000000941 0.000000431 12 6 0.000003179 0.000000611 0.000000607 13 6 0.000000222 0.000000732 0.000000328 14 6 -0.000001143 0.000003179 0.000001083 15 6 -0.000004034 0.000003416 0.000000834 16 6 -0.000000846 0.000003131 0.000001145 17 6 -0.000000341 0.000004034 0.000001523 18 6 -0.000001085 0.000001738 0.000000458 19 6 -0.000003228 -0.000005897 -0.000002680 20 6 -0.000001607 -0.000000264 -0.000000263 21 6 -0.000000892 -0.000000022 -0.000000094 22 6 -0.000001358 -0.000001903 -0.000000904 23 6 -0.000002640 -0.000004002 -0.000001854 24 6 -0.000003441 -0.000004213 -0.000002002 25 6 -0.000002898 -0.000002371 -0.000001292 26 6 0.000000173 0.000000836 0.000000371 27 6 -0.000001243 -0.000000871 -0.000000509 28 6 -0.000001334 -0.000000752 -0.000000460 29 6 -0.000000073 0.000001031 0.000000394 30 6 0.000001372 0.000002751 0.000001199 31 6 0.000001401 0.000002664 0.000001180 32 1 0.000006585 -0.000006700 -0.000001787 33 1 0.000006827 0.000000901 0.000001171 34 1 -0.000001337 -0.000001188 -0.000000620 35 1 -0.000000124 0.000004755 0.000001814 36 1 0.000000125 0.000004845 0.000001887 37 1 0.000000158 0.000001564 0.000000620 38 1 -0.000000796 -0.000001712 -0.000000749 39 1 -0.000004439 -0.000005832 -0.000002796 40 1 -0.000003520 -0.000002512 -0.000001398 41 1 -0.000002302 -0.000002264 -0.000001152 42 1 -0.000000184 0.000001054 0.000000384 43 1 0.000002427 0.000004157 0.000001907 44 1 0.000004053 0.000002356 0.000001403 45 1 0.000003132 0.000000058 0.000000417 46 1 -0.000005051 0.000001761 0.000000068 47 1 -0.000005003 0.000005045 0.000001334 48 1 -0.000004238 0.000003505 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007455 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000063 RMS 0.000000017 Search for a local minimum. Step number 68 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 68 DE= 2.73D-12 DEPred=-1.98D-11 R=-1.38D-01 Trust test=-1.38D-01 RLast= 6.11D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00177 0.00235 0.00307 0.00352 0.00690 Eigenvalues --- 0.00844 0.01138 0.01342 0.01685 0.01775 Eigenvalues --- 0.01829 0.01893 0.01950 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02239 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02560 Eigenvalues --- 0.02590 0.02670 0.03583 0.03851 0.04717 Eigenvalues --- 0.04839 0.04971 0.05379 0.05453 0.05601 Eigenvalues --- 0.05697 0.05955 0.05977 0.06555 0.06959 Eigenvalues --- 0.07550 0.08328 0.08475 0.09616 0.12759 Eigenvalues --- 0.15077 0.15566 0.15792 0.15895 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16006 0.16019 Eigenvalues --- 0.16028 0.16078 0.16166 0.16467 0.17093 Eigenvalues --- 0.19228 0.19488 0.20738 0.22057 0.22256 Eigenvalues --- 0.22839 0.22893 0.23123 0.23612 0.24027 Eigenvalues --- 0.24248 0.24642 0.24954 0.25001 0.25060 Eigenvalues --- 0.25225 0.25680 0.25839 0.26437 0.26465 Eigenvalues --- 0.29542 0.30048 0.30513 0.31402 0.32644 Eigenvalues --- 0.33741 0.34171 0.34845 0.34958 0.35000 Eigenvalues --- 0.35076 0.35154 0.35385 0.35848 0.35950 Eigenvalues --- 0.35987 0.36003 0.36037 0.36088 0.36184 Eigenvalues --- 0.36408 0.36493 0.36616 0.37221 0.38523 Eigenvalues --- 0.39184 0.40270 0.41483 0.42379 0.42924 Eigenvalues --- 0.43241 0.43903 0.46119 0.46344 0.46920 Eigenvalues --- 0.47173 0.47384 0.47628 0.47994 0.48345 Eigenvalues --- 0.48842 0.49499 0.50566 0.52258 0.52798 Eigenvalues --- 0.53524 0.53838 0.54549 0.55805 0.60178 Eigenvalues --- 0.63657 0.67395 1.29118 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-4.92909605D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76826009D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-2.099966D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103172 6.706956 2 9 0 -1.697961 11.030866 3.033328 3 9 0 2.321130 9.169675 -0.074248 4 8 0 1.177306 8.315292 4.492333 5 7 0 1.079659 11.286657 4.980766 6 7 0 2.365465 11.070299 5.325481 7 7 0 2.158591 13.025049 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577047 4.015040 12.028611 10 6 0 2.968322 12.140069 4.844090 11 6 0 0.977267 12.448357 4.315580 12 6 0 0.046927 10.313795 5.240858 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262516 7.089589 3.487090 16 6 0 -1.427900 7.895379 5.824323 17 6 0 -2.170533 7.374846 8.072287 18 6 0 -0.877207 7.027838 7.795475 19 6 0 2.820728 4.525177 11.313085 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209383 6.270715 10.078590 22 6 0 0.686352 5.659817 10.934074 23 6 0 1.889806 5.153217 10.432567 24 6 0 2.181375 5.264875 9.070397 25 6 0 1.275713 5.875515 8.223225 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221327 9.171600 1.995005 28 6 0 1.317695 9.627940 0.693626 29 6 0 0.424060 10.533397 0.153384 30 6 0 -0.604299 11.000369 0.960190 31 6 0 -0.697940 10.542417 2.259048 32 1 0 4.029019 12.289414 4.960245 33 1 0 0.037498 12.824271 3.946830 34 1 0 0.991856 7.854057 5.328284 35 1 0 -2.085134 8.975089 4.125315 36 1 0 -2.727366 7.232210 8.982013 37 1 0 -1.127599 6.672479 10.482506 38 1 0 0.464467 5.577902 11.988009 39 1 0 3.110692 4.872361 8.683999 40 1 0 1.494918 5.956733 7.169187 41 1 0 1.937664 8.464710 2.381691 42 1 0 0.534548 10.864840 -0.868149 43 1 0 -1.328839 11.713593 0.596349 44 1 0 -0.907541 10.831517 5.209455 45 1 0 0.199157 9.921026 6.243299 46 1 0 -0.412097 6.452173 3.721655 47 1 0 -2.178048 6.518128 3.627607 48 1 0 -1.197686 7.387419 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382623 3.401928 5.619256 3.012825 0.000000 6 N 6.201995 4.665507 5.724633 3.113828 1.348680 7 N 7.487715 4.498748 5.767251 4.819065 2.185702 8 N 2.551101 5.225474 7.390731 2.793670 4.523552 9 N 9.328374 12.568319 13.214643 9.002578 10.430028 10 C 7.364403 5.126732 5.782054 4.237970 2.077026 11 C 6.297032 3.287901 5.641482 4.141676 1.342573 12 C 3.966858 2.903793 5.893332 2.414965 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437350 3.822668 15 C 3.752963 3.991137 5.463735 2.909569 5.033113 16 C 1.731166 4.206408 7.104379 2.955947 4.301187 17 C 1.711870 6.243470 9.474307 4.990845 5.951766 18 C 2.538386 6.275023 8.760672 4.097476 5.467125 19 C 8.171589 11.458486 12.308222 7.974238 9.425879 20 C 3.975443 7.546956 9.488472 4.771025 6.242610 21 C 4.688197 8.631953 10.857606 6.108148 7.266988 22 C 6.059623 9.846568 11.669394 6.984884 8.201091 23 C 6.749036 10.107797 11.256605 6.767035 8.246064 24 C 6.283988 9.205547 9.944421 5.592125 7.362113 25 C 4.971897 7.896544 8.988462 4.458896 6.311294 26 C 5.204115 2.363733 3.615437 2.349629 2.869889 27 C 6.352222 3.613478 2.343370 2.640425 3.661735 28 C 7.503058 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929587 30 C 6.833829 2.344127 3.602726 4.781191 4.368376 31 C 5.531211 1.355778 4.055056 3.669359 3.334891 32 H 8.283891 6.172135 6.164071 4.913741 3.115231 33 H 6.208961 2.657556 5.894075 4.682694 2.125883 34 H 4.138782 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132763 10.547841 6.047872 6.851420 37 H 4.410472 8.649341 11.383092 6.625224 7.512109 38 H 6.753044 10.705009 12.721874 8.011654 9.059238 39 H 7.106787 9.642634 9.787604 5.758630 7.679988 40 H 4.915175 7.283311 7.966993 3.581791 5.776653 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889387 43 H 7.269893 2.557584 4.499277 5.745250 5.020583 44 H 3.696837 2.323797 6.411205 3.345480 2.051442 45 H 3.624971 3.890336 6.706616 2.569249 2.057723 46 H 4.223788 4.805379 5.409642 2.567364 5.213725 47 H 3.538321 4.576948 6.401331 3.903325 5.931489 48 H 4.648424 3.724850 4.678739 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688056 0.000000 9 N 9.806965 12.012229 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862964 0.000000 11 C 2.201372 1.318656 5.760540 11.720518 2.082946 12 C 2.440303 3.587315 3.289153 9.910079 3.468032 13 C 3.198321 4.419681 2.953893 9.960674 4.224031 14 C 4.643578 5.818272 2.463265 10.008189 5.715100 15 C 5.691044 6.889047 3.133097 10.287459 6.726721 16 C 4.971779 6.463468 1.301534 8.865648 6.189104 17 C 6.463482 8.097462 2.300813 7.744384 7.715985 18 C 5.740844 7.617401 1.376349 6.843740 7.045116 19 C 8.882415 11.095649 6.465063 1.159412 9.992810 20 C 6.220470 8.289006 2.455743 5.377785 7.515800 21 C 7.228963 9.254549 3.729603 4.819513 8.482164 22 C 7.971766 10.079786 4.867798 3.501345 9.180901 23 C 7.830737 10.036682 5.070828 2.586424 9.011680 24 C 6.910950 9.155656 4.228669 3.501574 8.108590 25 C 6.047335 8.245377 2.849238 4.820629 7.316291 26 C 3.621360 4.165714 4.409968 11.310401 4.258612 27 C 4.000772 4.543352 5.167453 11.524442 4.470020 28 C 4.963094 4.962412 6.510141 12.848782 5.124618 29 C 5.550488 5.068361 7.178638 13.908678 5.572916 30 C 5.280167 4.722960 6.658393 13.740030 5.398816 31 C 4.366477 4.258727 5.336325 12.503061 4.761975 32 H 2.094528 2.144695 6.882990 10.891802 1.077439 33 H 3.224364 2.146997 6.088919 12.467804 3.140531 34 H 3.497288 5.417268 1.961385 8.143442 4.744550 35 H 5.063412 5.866760 3.314893 10.914416 6.005927 36 H 7.351060 8.954539 3.340553 7.705684 8.581977 37 H 7.624777 9.511835 4.075894 5.620153 8.857925 38 H 8.841352 10.899464 5.825720 3.483151 10.018328 39 H 7.088684 9.347336 4.861799 3.484095 8.220994 40 H 5.505058 7.690724 2.492030 5.632001 6.768355 41 H 3.954493 4.918849 4.919464 10.749429 4.542458 42 H 6.461851 5.754186 8.247112 14.916534 6.338702 43 H 6.035429 5.191735 7.413518 14.629834 6.057291 44 H 3.283755 3.899732 3.763632 10.633756 4.107080 45 H 2.618418 4.195357 2.695666 8.930882 3.814473 46 H 5.622651 7.074705 2.924646 9.531968 6.711129 47 H 6.651959 7.841417 3.442850 10.486345 7.718236 48 H 5.879918 6.795550 4.132819 11.228173 6.761122 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644518 4.772242 3.903889 4.682937 18 C 6.703042 4.263521 4.238405 3.656517 4.326021 19 C 10.730341 8.835950 8.881191 8.881435 9.192132 20 C 7.544409 5.242681 5.249833 4.912719 5.438199 21 C 8.531336 6.309980 6.508880 6.131035 6.725141 22 C 9.485429 7.381130 7.567855 7.321313 7.829426 23 C 9.563960 7.548617 7.585049 7.508324 7.869328 24 C 8.698308 6.686765 6.541411 6.558245 6.809059 25 C 7.652517 5.486598 5.287218 5.200080 5.508862 26 C 3.289623 2.527682 1.516853 2.516190 3.004267 27 C 4.022657 3.635847 2.525830 3.555054 3.567991 28 C 4.603172 4.771013 3.793503 4.696193 4.572106 29 C 4.614866 5.106157 4.334260 5.072569 5.081136 30 C 3.982042 4.384016 3.832055 4.406792 4.702411 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118991 6.635855 7.563643 33 H 1.077243 2.824373 3.702345 4.709077 5.898133 34 H 4.704612 2.636445 1.919520 2.479563 3.009418 35 H 4.634447 2.753590 2.157481 1.089609 2.153866 36 H 7.918844 5.584721 5.821987 4.936894 5.688612 37 H 8.707595 6.489497 6.815489 6.306816 7.009139 38 H 10.311755 8.253912 8.534819 8.253653 8.805299 39 H 9.001683 7.130994 6.870022 7.025361 7.144852 40 H 7.110008 4.979871 4.552423 4.566404 4.737578 41 H 4.531195 3.894719 2.722396 3.780375 3.654315 42 H 5.438250 6.153160 5.413612 6.115855 6.037388 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639258 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530314 10.534417 7.363127 28 C 6.071583 8.466925 7.874921 11.877298 8.739326 29 C 6.522917 8.911643 8.507867 12.898901 9.517925 30 C 5.829158 8.135075 7.910538 12.682325 9.047120 31 C 4.500094 6.782019 6.560216 11.426451 7.714712 32 H 7.059188 8.501308 7.732643 10.104550 8.038579 33 H 5.474153 7.182689 7.017648 11.440412 8.010786 34 H 2.470421 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155807 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801507 6.920582 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684631 8.601609 13.555097 9.809003 44 H 3.044625 4.662567 4.599608 9.535419 5.744024 45 H 2.631749 3.929842 3.455191 7.854333 4.314521 46 H 2.745162 4.782408 4.140498 8.473151 5.014424 47 H 2.699093 4.526500 4.395806 9.382227 5.560875 48 H 3.427876 5.713615 5.374982 10.150574 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015550 9.053895 8.999617 7.885096 6.674492 27 C 8.706688 9.619031 9.369457 8.139125 7.046833 28 C 10.083674 11.000516 10.733007 9.484332 8.412926 29 C 10.820417 11.834012 11.694288 10.505170 9.356469 30 C 10.279631 11.387082 11.407703 10.316556 9.085717 31 C 8.923641 10.050478 10.126516 9.085008 7.826026 32 H 8.965838 9.529512 9.243801 8.345734 7.704923 33 H 8.978225 10.028558 10.214739 9.380384 8.252632 34 H 5.149307 6.027678 5.844190 4.703427 3.517938 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286477 9.087159 8.705452 7.418701 6.423834 42 H 11.894978 12.899913 12.734424 11.525898 10.396911 43 H 10.990496 12.148158 12.253546 11.212361 9.951688 44 H 6.707967 7.877705 8.206652 7.445520 6.197690 45 H 5.310474 6.355991 6.568125 5.796672 4.630900 46 H 6.362755 7.338488 7.212655 6.061750 4.842042 47 H 6.749225 7.894678 8.044744 7.085137 5.784559 48 H 7.780712 8.868344 8.852771 7.736752 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138741 5.137756 5.713034 6.259811 6.255374 33 H 3.393783 4.307328 4.736958 4.448345 3.557885 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.234997 8.256614 9.528872 9.938511 9.113511 37 H 8.326253 9.154274 10.513628 11.135758 10.472774 38 H 10.034519 10.646484 12.028877 12.830312 12.335242 39 H 8.101098 8.172869 9.469763 10.584739 10.536169 40 H 5.845679 6.097735 7.445942 8.444766 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451768 46 H 3.360043 3.611741 4.716634 5.485262 5.324351 47 H 3.995958 4.611079 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717744 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416208 5.388154 5.246164 0.000000 35 H 2.804244 7.004622 4.399276 3.488798 0.000000 36 H 7.763652 9.348725 8.016775 5.250622 5.199769 37 H 9.098697 9.414671 9.050804 5.696861 6.828818 38 H 10.984092 10.350840 10.832946 7.057688 8.936627 39 H 9.377377 8.349990 9.752853 4.963950 8.038071 40 H 7.067290 7.169654 7.724683 2.691065 5.585015 41 H 3.358320 5.064688 5.006602 3.154340 4.414025 42 H 3.376735 6.943407 5.222111 6.904326 5.947149 43 H 2.129379 6.934104 3.784998 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533708 2.451206 45 H 4.131001 4.682236 3.705230 2.395409 3.255555 46 H 4.353277 7.438481 6.391906 2.552963 3.054030 47 H 4.500953 8.579705 6.691636 3.837355 2.508586 48 H 3.199574 7.595325 5.774876 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844837 10.138310 7.348473 5.422739 42 H 10.993715 12.213762 13.900986 11.566756 9.466287 43 H 9.610308 11.099073 13.062640 11.485729 9.182442 44 H 5.522587 6.719456 8.685140 7.983118 5.777185 45 H 4.826471 5.503110 7.206581 6.318470 4.272222 46 H 5.800025 6.802175 8.358548 6.287345 3.970849 47 H 5.429671 6.936635 8.818346 7.499761 5.133091 48 H 6.718202 8.072416 9.857035 7.990539 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436930 6.187931 4.651630 4.331889 47 H 4.720231 6.816444 6.074746 4.766734 4.906390 48 H 3.315815 5.104013 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468749049 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070228838 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1276. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.67D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000164 0.000005698 0.000002195 2 9 0.000002897 0.000004293 0.000002002 3 9 -0.000002742 -0.000002413 -0.000001274 4 8 -0.000001086 -0.000001334 -0.000000601 5 7 0.000004676 -0.000001255 0.000000089 6 7 0.000004620 -0.000003721 -0.000000822 7 7 0.000007340 -0.000003115 -0.000000296 8 7 -0.000001446 0.000001255 0.000000299 9 7 -0.000003581 -0.000007506 -0.000003272 10 6 0.000006265 -0.000004698 -0.000001059 11 6 0.000006460 -0.000000908 0.000000366 12 6 0.000003148 0.000000567 0.000000607 13 6 0.000000274 0.000000823 0.000000299 14 6 -0.000001121 0.000003190 0.000001113 15 6 -0.000004062 0.000003372 0.000000807 16 6 -0.000000996 0.000003177 0.000001044 17 6 -0.000000230 0.000004061 0.000001531 18 6 -0.000001126 0.000001662 0.000000596 19 6 -0.000003407 -0.000005762 -0.000002839 20 6 -0.000001642 -0.000000222 -0.000000297 21 6 -0.000000840 -0.000000046 -0.000000091 22 6 -0.000001285 -0.000001895 -0.000000936 23 6 -0.000002628 -0.000004024 -0.000001801 24 6 -0.000003483 -0.000004246 -0.000001953 25 6 -0.000002881 -0.000002385 -0.000001248 26 6 0.000000146 0.000000875 0.000000301 27 6 -0.000001314 -0.000000834 -0.000000439 28 6 -0.000001336 -0.000000758 -0.000000454 29 6 -0.000000080 0.000001041 0.000000380 30 6 0.000001339 0.000002736 0.000001271 31 6 0.000001508 0.000002563 0.000001186 32 1 0.000006591 -0.000006692 -0.000001763 33 1 0.000006886 0.000000868 0.000001183 34 1 -0.000001315 -0.000001166 -0.000000647 35 1 -0.000000108 0.000004748 0.000001835 36 1 0.000000135 0.000004851 0.000001897 37 1 0.000000161 0.000001599 0.000000625 38 1 -0.000000786 -0.000001682 -0.000000777 39 1 -0.000004466 -0.000005856 -0.000002807 40 1 -0.000003529 -0.000002541 -0.000001422 41 1 -0.000002294 -0.000002252 -0.000001149 42 1 -0.000000179 0.000001054 0.000000375 43 1 0.000002414 0.000004163 0.000001892 44 1 0.000004091 0.000002343 0.000001413 45 1 0.000003142 0.000000067 0.000000399 46 1 -0.000005060 0.000001767 0.000000061 47 1 -0.000004997 0.000005046 0.000001334 48 1 -0.000004236 0.000003494 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000043 Search for a local minimum. Step number 69 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 69 DE= -6.37D-12 DEPred=-2.10D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 4.05D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00222 0.00234 0.00284 0.00348 0.00691 Eigenvalues --- 0.00845 0.01133 0.01342 0.01685 0.01771 Eigenvalues --- 0.01827 0.01890 0.01949 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02239 Eigenvalues --- 0.02252 0.02257 0.02272 0.02281 0.02283 Eigenvalues --- 0.02298 0.02313 0.02315 0.02325 0.02547 Eigenvalues --- 0.02587 0.02663 0.03583 0.03831 0.04716 Eigenvalues --- 0.04839 0.04972 0.05379 0.05448 0.05599 Eigenvalues --- 0.05697 0.05936 0.05977 0.06547 0.06919 Eigenvalues --- 0.07538 0.08299 0.08464 0.09612 0.12746 Eigenvalues --- 0.15005 0.15536 0.15768 0.15896 0.15983 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16015 Eigenvalues --- 0.16028 0.16077 0.16165 0.16449 0.17099 Eigenvalues --- 0.19229 0.19482 0.20755 0.22057 0.22265 Eigenvalues --- 0.22818 0.22891 0.23121 0.23613 0.24035 Eigenvalues --- 0.24264 0.24647 0.24954 0.25000 0.25056 Eigenvalues --- 0.25233 0.25683 0.25822 0.26407 0.26449 Eigenvalues --- 0.29495 0.30047 0.30493 0.31374 0.32626 Eigenvalues --- 0.33730 0.34189 0.34841 0.34955 0.34998 Eigenvalues --- 0.35072 0.35143 0.35383 0.35847 0.35950 Eigenvalues --- 0.35988 0.36003 0.36037 0.36082 0.36178 Eigenvalues --- 0.36408 0.36493 0.36619 0.37216 0.38535 Eigenvalues --- 0.39177 0.40250 0.41470 0.42380 0.42924 Eigenvalues --- 0.43231 0.43876 0.46122 0.46346 0.46911 Eigenvalues --- 0.47124 0.47366 0.47626 0.47993 0.48334 Eigenvalues --- 0.48843 0.49454 0.50565 0.52248 0.52770 Eigenvalues --- 0.53483 0.53841 0.54541 0.55823 0.60182 Eigenvalues --- 0.63643 0.67463 1.29083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-4.84888538D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.22130036D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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-0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.826031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103213 6.706969 2 9 0 -1.697980 11.030843 3.033305 3 9 0 2.321161 9.169690 -0.074229 4 8 0 1.177312 8.315316 4.492348 5 7 0 1.079631 11.286675 4.980773 6 7 0 2.365430 11.070338 5.325529 7 7 0 2.158566 13.025065 4.211882 8 7 0 -0.480506 7.326293 6.511771 9 7 0 3.577035 4.014980 12.028582 10 6 0 2.968288 12.140105 4.844136 11 6 0 0.977245 12.448362 4.315563 12 6 0 0.046902 10.313807 5.240853 13 6 0 0.063481 9.133612 4.239505 14 6 0 -1.258127 8.319254 4.395879 15 6 0 -1.262489 7.089576 3.487095 16 6 0 -1.427895 7.895380 5.824323 17 6 0 -2.170513 7.374888 8.072301 18 6 0 -0.877197 7.027850 7.795477 19 6 0 2.820719 4.525131 11.313062 20 6 0 0.069103 6.385313 8.712487 21 6 0 -0.209341 6.270779 10.078600 22 6 0 0.686391 5.659866 10.934077 23 6 0 1.889802 5.153187 10.432551 24 6 0 2.181336 5.264783 9.070368 25 6 0 1.275678 5.875439 8.223203 26 6 0 0.192756 9.629655 2.811895 27 6 0 1.221342 9.171612 1.995016 28 6 0 1.317714 9.627945 0.693635 29 6 0 0.424070 10.533386 0.153380 30 6 0 -0.604302 11.000348 0.960175 31 6 0 -0.697946 10.542403 2.259036 32 1 0 4.028980 12.289464 4.960319 33 1 0 0.037483 12.824258 3.946780 34 1 0 0.991859 7.854075 5.328295 35 1 0 -2.085135 8.975070 4.125303 36 1 0 -2.727338 7.232269 8.982034 37 1 0 -1.127523 6.672607 10.482529 38 1 0 0.464535 5.578001 11.988023 39 1 0 3.110620 4.872207 8.683955 40 1 0 1.494853 5.956609 7.169154 41 1 0 1.937686 8.464735 2.381711 42 1 0 0.534561 10.864824 -0.868154 43 1 0 -1.328850 11.713559 0.596325 44 1 0 -0.907570 10.831521 5.209435 45 1 0 0.199121 9.921044 6.243299 46 1 0 -0.412065 6.452170 3.721672 47 1 0 -2.178016 6.518106 3.627608 48 1 0 -1.197652 7.387400 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849522 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647042 4.215471 4.784555 0.000000 5 N 5.382577 3.401941 5.619259 3.012819 0.000000 6 N 6.201940 4.665528 5.724666 3.113833 1.348680 7 N 7.487671 4.498768 5.767244 4.819051 2.185702 8 N 2.551101 5.225482 7.390727 2.793671 4.523562 9 N 9.328373 12.568338 13.214624 9.002577 10.430063 10 C 7.364350 5.126756 5.782081 4.237967 2.077026 11 C 6.296994 3.287914 5.641461 4.141661 1.342573 12 C 3.966816 2.903795 5.893332 2.414964 1.442444 13 C 3.993442 2.856073 4.868955 1.405046 2.493536 14 C 2.844647 3.066397 5.789336 2.437352 3.822669 15 C 3.752989 3.991135 5.463740 2.909570 5.033114 16 C 1.731166 4.206406 7.104379 2.955944 4.301180 17 C 1.711870 6.243459 9.474303 4.990832 5.951728 18 C 2.538386 6.275023 8.760665 4.097468 5.467114 19 C 8.171587 11.458504 12.308204 7.974236 9.425909 20 C 3.975442 7.546963 9.488462 4.771019 6.242613 21 C 4.688199 8.631943 10.857581 6.108122 7.266946 22 C 6.059624 9.846564 11.669368 6.984862 8.201064 23 C 6.749035 10.107812 11.256589 6.767032 8.246087 24 C 6.283985 9.205578 9.944421 5.592145 7.362183 25 C 4.971894 7.896574 8.988465 4.458919 6.311361 26 C 5.204103 2.363733 3.615437 2.349629 2.869895 27 C 6.352216 3.613479 2.343370 2.640425 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603001 29 C 7.740919 3.611721 2.347430 4.930908 4.929597 30 C 6.833819 2.344127 3.602726 4.781191 4.368389 31 C 5.531197 1.355778 4.055055 3.669359 3.334902 32 H 8.283835 6.172162 6.164114 4.913742 3.115231 33 H 6.208932 2.657556 5.894028 4.682672 2.125882 34 H 4.138770 4.753322 5.717093 0.972596 3.451263 35 H 2.844879 2.359778 6.090106 3.348664 4.011370 36 H 2.442370 7.132750 10.547836 6.047857 6.851374 37 H 4.410475 8.649311 11.383057 6.625182 7.512022 38 H 6.753046 10.704995 12.721840 8.011622 9.059186 39 H 7.106783 9.642680 9.787614 5.758668 7.680096 40 H 4.915168 7.283356 7.967012 3.581847 5.776767 41 H 6.501282 4.497505 2.583729 2.248395 3.931250 42 H 8.764866 4.498131 2.587612 5.970603 5.889397 43 H 7.269882 2.557583 4.499277 5.745250 5.020597 44 H 3.696798 2.323794 6.411201 3.345480 2.051443 45 H 3.624915 3.890335 6.706619 2.569251 2.057721 46 H 4.223810 4.805379 5.409649 2.567367 5.213726 47 H 3.538363 4.576945 6.401335 3.903327 5.931490 48 H 4.648448 3.724849 4.678742 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688064 0.000000 9 N 9.806987 12.012264 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862988 0.000000 11 C 2.201372 1.318656 5.760552 11.720559 2.082946 12 C 2.440303 3.587314 3.289169 9.910113 3.468032 13 C 3.198331 4.419678 2.953898 9.960681 4.224036 14 C 4.643583 5.818273 2.463263 10.008183 5.715104 15 C 5.691054 6.889046 3.133081 10.287426 6.726729 16 C 4.971767 6.463462 1.301534 8.865645 6.189094 17 C 6.463427 8.097423 2.300813 7.744382 7.715933 18 C 5.740817 7.617388 1.376348 6.843738 7.045092 19 C 8.882431 11.095679 6.465060 1.159412 9.992828 20 C 6.220455 8.289006 2.455742 5.377783 7.515787 21 C 7.228893 9.254498 3.729600 4.819513 8.482094 22 C 7.971712 10.079750 4.867794 3.501345 9.180846 23 C 7.830745 10.036704 5.070825 2.586423 9.011689 24 C 6.911019 9.155730 4.228669 3.501574 8.108661 25 C 6.047400 8.245444 2.849239 4.820629 7.316356 26 C 3.621385 4.165715 4.409970 11.310404 4.258632 27 C 4.000801 4.543345 5.167452 11.524435 4.470040 28 C 4.963129 4.962411 6.510139 12.848772 5.124647 29 C 5.550524 5.068371 7.178637 13.908675 5.572952 30 C 5.280200 4.722977 6.658395 13.740036 5.398852 31 C 4.366505 4.258742 5.336328 12.503070 4.762003 32 H 2.094528 2.144695 6.882989 10.891818 1.077439 33 H 3.224364 2.146997 6.088934 12.467853 3.140531 34 H 3.497291 5.417261 1.961384 8.143441 4.744548 35 H 5.063419 5.866767 3.314894 10.914416 6.005935 36 H 7.350992 8.954490 3.340553 7.705682 8.581912 37 H 7.624658 9.511736 4.075888 5.620154 8.857803 38 H 8.841266 10.899398 5.825716 3.483151 10.018239 39 H 7.088805 9.347456 4.861801 3.484094 8.221120 40 H 5.505187 7.690842 2.492033 5.632002 6.768482 41 H 3.954515 4.918834 4.919461 10.749414 4.542469 42 H 6.461889 5.754198 8.247112 14.916528 6.338740 43 H 6.035462 5.191760 7.413521 14.629844 6.057329 44 H 3.283753 3.899735 3.763654 10.633799 4.107080 45 H 2.618410 4.195357 2.695683 8.930924 3.814469 46 H 5.622660 7.074701 2.924624 9.531924 6.711134 47 H 6.651966 7.841418 3.442834 10.486307 7.718242 48 H 5.879933 6.795551 4.132805 11.228138 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477764 17 C 7.054191 4.644489 4.772229 3.903890 4.682951 18 C 6.703038 4.263517 4.238401 3.656515 4.326017 19 C 10.730377 8.835981 8.881197 8.881429 9.192102 20 C 7.544418 5.242691 5.249833 4.912716 5.438184 21 C 8.531302 6.309955 6.508861 6.131029 6.725139 22 C 9.485410 7.381119 7.567841 7.321306 7.829415 23 C 9.563989 7.548643 7.585054 7.508319 7.869301 24 C 8.698380 6.686826 6.541435 6.558242 6.809019 25 C 7.652584 5.486658 5.287245 5.200078 5.508824 26 C 3.289613 2.527682 1.516853 2.516191 3.004269 27 C 4.022638 3.635846 2.525830 3.555056 3.567995 28 C 4.603155 4.771013 3.793503 4.696194 4.572109 29 C 4.614857 5.106158 4.334260 5.072569 5.081138 30 C 3.982043 4.384018 3.832055 4.406792 4.702411 31 C 3.266229 3.081930 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.119000 6.635861 7.563654 33 H 1.077243 2.824372 3.702328 4.709071 5.898119 34 H 4.704606 2.636450 1.919521 2.479562 3.009412 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918808 5.584686 5.821972 4.936896 5.688629 37 H 8.707518 6.489436 6.815452 6.306807 7.009150 38 H 10.311710 8.253882 8.534795 8.253646 8.805296 39 H 9.001792 7.131082 6.870062 7.025360 7.144800 40 H 7.110117 4.979968 4.552473 4.566404 4.737521 41 H 4.531172 3.894718 2.722396 3.780378 3.654320 42 H 5.438242 6.153161 5.413612 6.115856 6.037390 43 H 4.437425 5.042186 4.676268 5.095382 5.453639 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183625 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015044 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479088 3.709139 1.398283 26 C 3.835224 6.192002 5.722786 10.258275 6.734837 27 C 4.828128 7.187927 6.530309 10.534409 7.363120 28 C 6.071582 8.466919 7.874916 11.877288 8.739319 29 C 6.522917 8.911637 8.507863 12.898898 9.517922 30 C 5.829157 8.135067 7.910535 12.682330 9.047120 31 C 4.500092 6.782010 6.560213 11.426459 7.714713 32 H 7.059176 8.501248 7.732612 10.104559 8.038557 33 H 5.474152 7.182674 7.017653 11.440456 8.010805 34 H 2.470417 4.214237 3.203593 7.088303 3.802828 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718497 2.721968 4.570564 2.155806 38 H 6.851477 5.050263 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619403 2.667716 3.397224 40 H 3.756309 4.032629 2.677025 4.580287 2.144394 41 H 4.847977 7.102668 6.268738 9.801493 6.920573 42 H 7.580110 9.971400 9.579871 13.921216 10.586376 43 H 6.474586 8.684624 8.601608 13.555106 9.809005 44 H 3.044627 4.662547 4.599614 9.535458 5.744043 45 H 2.631737 3.929800 3.455183 7.854372 4.314533 46 H 2.745160 4.782418 4.140489 8.473110 5.014403 47 H 2.699097 4.526526 4.395806 9.382191 5.560861 48 H 3.427877 5.713627 5.374978 10.150541 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015531 9.053880 8.999618 7.885115 6.674512 27 C 8.706665 9.619010 9.369449 8.139134 7.046845 28 C 10.083652 11.000495 10.732998 9.484339 8.412935 29 C 10.820398 11.833995 11.694284 10.505181 9.356482 30 C 10.279615 11.387070 11.407706 10.316575 9.085736 31 C 8.923626 10.050468 10.126522 9.085031 7.826049 32 H 8.965754 9.529442 9.243801 8.345804 7.704986 33 H 8.978209 10.028555 10.214776 9.380455 8.252698 34 H 5.149282 6.027658 5.844188 4.703445 3.517961 35 H 6.802465 8.064201 8.377845 7.511502 6.139671 36 H 2.909851 4.235147 5.267311 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286451 9.087133 8.705439 7.418705 6.423841 42 H 11.894959 12.899895 12.734418 11.525907 10.396922 43 H 10.990482 12.148149 12.253553 11.212383 9.951708 44 H 6.707955 7.877706 8.206687 7.445584 6.197751 45 H 5.310444 6.355979 6.568158 5.796746 4.630974 46 H 6.362746 7.338470 7.212618 6.061697 4.841991 47 H 6.749234 7.894675 8.044713 7.085083 5.784507 48 H 7.780707 8.868331 8.852742 7.736712 6.467170 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138767 5.137787 5.713076 6.259860 6.255419 33 H 3.393754 4.307288 4.736915 4.448306 3.557857 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234986 8.256606 9.528865 9.938505 9.113502 37 H 8.326217 9.154238 10.513594 11.135725 10.472742 38 H 10.034495 10.646454 12.028847 12.830286 12.335221 39 H 8.101131 8.172892 9.469782 10.584763 10.536201 40 H 5.845719 6.097767 7.445968 8.444794 8.270259 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176189 5.236969 4.263412 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360046 3.611748 4.716640 5.485267 5.324354 47 H 3.995958 4.611083 5.522628 5.913001 5.448144 48 H 2.664146 3.038889 3.795302 4.214920 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717778 0.000000 33 H 2.931927 4.152748 0.000000 34 H 4.416209 5.388152 5.246155 0.000000 35 H 2.804243 7.004631 4.399276 3.488798 0.000000 36 H 7.763641 9.348650 8.016755 5.250608 5.199771 37 H 9.098665 9.414532 9.050750 5.696822 6.828812 38 H 10.984072 10.350731 10.832922 7.057660 8.936624 39 H 9.377414 8.350123 9.752955 4.963984 8.038075 40 H 7.067329 7.169785 7.724781 2.691123 5.585020 41 H 3.358320 5.064709 5.006562 3.154338 4.414028 42 H 3.376735 6.943461 5.222073 6.904325 5.947150 43 H 2.129379 6.934151 3.784979 6.532446 4.530450 44 H 2.971933 5.153366 2.541343 3.533715 2.451207 45 H 4.131001 4.682229 3.705236 2.395418 3.255549 46 H 4.353279 7.438490 6.391891 2.552955 3.054030 47 H 4.500952 8.579714 6.691626 3.837351 2.508585 48 H 3.199574 7.595343 5.774858 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263651 0.000000 38 H 4.686216 2.449351 0.000000 39 H 6.304007 4.943497 4.291477 0.000000 40 H 4.768725 4.285786 4.942306 2.466020 0.000000 41 H 8.175921 8.844800 10.138275 7.348490 5.422768 42 H 10.993709 12.213730 13.900959 11.566777 9.466312 43 H 9.610299 11.099044 13.062622 11.485763 9.182476 44 H 5.522561 6.719410 8.685125 7.983205 5.777275 45 H 4.826422 5.503036 7.206547 6.318575 4.272339 46 H 5.800039 6.802181 8.358538 6.287277 3.970775 47 H 5.429702 6.936668 8.818356 7.499687 5.133010 48 H 6.718218 8.072422 9.857029 7.990487 5.625085 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715533 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371534 6.436934 6.187932 4.651632 4.331886 47 H 4.720236 6.816444 6.074743 4.766735 4.906385 48 H 3.315818 5.104015 4.705299 4.427656 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469756854 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071236634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2354. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2959 2932. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3188. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000053 0.000005654 0.000002221 2 9 0.000002920 0.000004293 0.000001994 3 9 -0.000002701 -0.000002447 -0.000001294 4 8 -0.000000894 -0.000001309 -0.000000742 5 7 0.000004877 -0.000001220 0.000000116 6 7 0.000004636 -0.000003777 -0.000000894 7 7 0.000007474 -0.000003022 -0.000000270 8 7 -0.000001510 0.000001264 0.000000320 9 7 -0.000003640 -0.000007460 -0.000003312 10 6 0.000006120 -0.000004692 -0.000001060 11 6 0.000006341 -0.000001068 0.000000407 12 6 0.000003113 0.000000577 0.000000628 13 6 0.000000045 0.000000715 0.000000342 14 6 -0.000001019 0.000003279 0.000001057 15 6 -0.000004089 0.000003384 0.000000805 16 6 -0.000000827 0.000003141 0.000001251 17 6 -0.000000271 0.000003996 0.000001492 18 6 -0.000001044 0.000001765 0.000000497 19 6 -0.000003189 -0.000005881 -0.000002668 20 6 -0.000001640 -0.000000252 -0.000000350 21 6 -0.000000896 -0.000000033 -0.000000087 22 6 -0.000001448 -0.000001889 -0.000000879 23 6 -0.000002636 -0.000004019 -0.000001866 24 6 -0.000003404 -0.000004194 -0.000002055 25 6 -0.000002926 -0.000002333 -0.000001289 26 6 0.000000210 0.000000809 0.000000415 27 6 -0.000001193 -0.000000905 -0.000000518 28 6 -0.000001471 -0.000000657 -0.000000425 29 6 0.000000011 0.000000976 0.000000381 30 6 0.000001378 0.000002755 0.000001212 31 6 0.000001305 0.000002737 0.000001151 32 1 0.000006592 -0.000006714 -0.000001796 33 1 0.000006851 0.000000959 0.000001198 34 1 -0.000001393 -0.000001259 -0.000000540 35 1 -0.000000126 0.000004765 0.000001808 36 1 0.000000104 0.000004884 0.000001886 37 1 0.000000158 0.000001512 0.000000625 38 1 -0.000000810 -0.000001717 -0.000000747 39 1 -0.000004432 -0.000005821 -0.000002805 40 1 -0.000003492 -0.000002512 -0.000001390 41 1 -0.000002316 -0.000002269 -0.000001159 42 1 -0.000000198 0.000001056 0.000000397 43 1 0.000002430 0.000004156 0.000001905 44 1 0.000004070 0.000002360 0.000001399 45 1 0.000003141 0.000000087 0.000000403 46 1 -0.000005026 0.000001768 0.000000080 47 1 -0.000004987 0.000005053 0.000001341 48 1 -0.000004246 0.000003505 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000222 RMS 0.000000047 Search for a local minimum. Step number 70 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 70 DE= 1.59D-11 DEPred=-2.83D-11 R=-5.63D-01 Trust test=-5.63D-01 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00169 0.00235 0.00316 0.00353 0.00688 Eigenvalues --- 0.00848 0.01141 0.01351 0.01685 0.01775 Eigenvalues --- 0.01829 0.01895 0.01950 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02284 Eigenvalues --- 0.02298 0.02313 0.02316 0.02324 0.02561 Eigenvalues --- 0.02589 0.02670 0.03583 0.03854 0.04719 Eigenvalues --- 0.04841 0.04971 0.05379 0.05454 0.05599 Eigenvalues --- 0.05697 0.05953 0.05976 0.06558 0.06965 Eigenvalues --- 0.07558 0.08326 0.08485 0.09611 0.12760 Eigenvalues --- 0.15035 0.15567 0.15801 0.15894 0.15984 Eigenvalues --- 0.16000 0.16001 0.16002 0.16007 0.16021 Eigenvalues --- 0.16028 0.16079 0.16167 0.16467 0.17092 Eigenvalues --- 0.19227 0.19497 0.20754 0.22057 0.22259 Eigenvalues --- 0.22838 0.22895 0.23123 0.23614 0.24028 Eigenvalues --- 0.24256 0.24647 0.24954 0.25002 0.25051 Eigenvalues --- 0.25230 0.25683 0.25839 0.26444 0.26468 Eigenvalues --- 0.29535 0.30047 0.30526 0.31407 0.32627 Eigenvalues --- 0.33753 0.34180 0.34852 0.34958 0.34999 Eigenvalues --- 0.35076 0.35150 0.35384 0.35849 0.35950 Eigenvalues --- 0.35987 0.36002 0.36038 0.36085 0.36183 Eigenvalues --- 0.36409 0.36493 0.36621 0.37225 0.38528 Eigenvalues --- 0.39198 0.40259 0.41525 0.42377 0.42924 Eigenvalues --- 0.43251 0.43914 0.46120 0.46340 0.46923 Eigenvalues --- 0.47157 0.47366 0.47628 0.47993 0.48341 Eigenvalues --- 0.48842 0.49482 0.50588 0.52260 0.52788 Eigenvalues --- 0.53540 0.53849 0.54545 0.55810 0.60181 Eigenvalues --- 0.63658 0.67399 1.29131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-5.74194835D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49709 0.50291 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002593 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15095 -0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 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0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-2.475206D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103194 6.706964 2 9 0 -1.697970 11.030855 3.033316 3 9 0 2.321146 9.169680 -0.074238 4 8 0 1.177309 8.315305 4.492341 5 7 0 1.079645 11.286667 4.980769 6 7 0 2.365447 11.070320 5.325507 7 7 0 2.158579 13.025057 4.211877 8 7 0 -0.480507 7.326298 6.511774 9 7 0 3.577042 4.015008 12.028595 10 6 0 2.968305 12.140088 4.844114 11 6 0 0.977257 12.448359 4.315569 12 6 0 0.046914 10.313802 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258130 8.319259 4.395881 15 6 0 -1.262503 7.089583 3.487094 16 6 0 -1.427898 7.895381 5.824324 17 6 0 -2.170523 7.374869 8.072295 18 6 0 -0.877202 7.027845 7.795477 19 6 0 2.820724 4.525153 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209363 6.270743 10.078595 22 6 0 0.686370 5.659837 10.934074 23 6 0 1.889804 5.153201 10.432558 24 6 0 2.181357 5.264832 9.070382 25 6 0 1.275697 5.875480 8.223214 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221334 9.171605 1.995011 28 6 0 1.317705 9.627940 0.693630 29 6 0 0.424065 10.533389 0.153381 30 6 0 -0.604300 11.000357 0.960181 31 6 0 -0.697943 10.542410 2.259041 32 1 0 4.028999 12.289440 4.960284 33 1 0 0.037492 12.824264 3.946801 34 1 0 0.991857 7.854067 5.328290 35 1 0 -2.085135 8.975080 4.125310 36 1 0 -2.727352 7.232242 8.982025 37 1 0 -1.127563 6.672536 10.482517 38 1 0 0.464498 5.577944 11.988014 39 1 0 3.110658 4.872289 8.683977 40 1 0 1.494887 5.956677 7.169171 41 1 0 1.937675 8.464722 2.381702 42 1 0 0.534555 10.864829 -0.868152 43 1 0 -1.328844 11.713575 0.596335 44 1 0 -0.907555 10.831521 5.209444 45 1 0 0.199138 9.921037 6.243299 46 1 0 -0.412081 6.452173 3.721664 47 1 0 -2.178032 6.518117 3.627609 48 1 0 -1.197670 7.387410 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382600 3.401935 5.619258 3.012821 0.000000 6 N 6.201967 4.665518 5.724652 3.113831 1.348680 7 N 7.487693 4.498758 5.767248 4.819057 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523557 9 N 9.328374 12.568330 13.214631 9.002577 10.430046 10 C 7.364376 5.126745 5.782070 4.237968 2.077026 11 C 6.297013 3.287907 5.641470 4.141667 1.342573 12 C 3.966836 2.903794 5.893332 2.414965 1.442444 13 C 3.993450 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752976 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301184 17 C 1.711870 6.243465 9.474304 4.990839 5.951747 18 C 2.538386 6.275024 8.760668 4.097472 5.467120 19 C 8.171588 11.458496 12.308211 7.974236 9.425895 20 C 3.975442 7.546960 9.488466 4.771021 6.242613 21 C 4.688198 8.631951 10.857593 6.108136 7.266971 22 C 6.059624 9.846568 11.669380 6.984873 8.201081 23 C 6.749036 10.107806 11.256595 6.767033 8.246076 24 C 6.283987 9.205562 9.944418 5.592134 7.362147 25 C 4.971895 7.896558 8.988461 4.458906 6.311326 26 C 5.204109 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929593 30 C 6.833825 2.344127 3.602726 4.781191 4.368383 31 C 5.531204 1.355778 4.055056 3.669359 3.334897 32 H 8.283862 6.172149 6.164096 4.913742 3.115231 33 H 6.208947 2.657556 5.894050 4.682682 2.125883 34 H 4.138775 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011368 36 H 2.442369 7.132757 10.547838 6.047864 6.851397 37 H 4.410474 8.649330 11.383075 6.625204 7.512071 38 H 6.753045 10.705005 12.721857 8.011639 9.059217 39 H 7.106785 9.642656 9.787606 5.758646 7.680039 40 H 4.915172 7.283332 7.966999 3.581816 5.776706 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970602 5.889393 43 H 7.269888 2.557583 4.499277 5.745250 5.020591 44 H 3.696818 2.323796 6.411203 3.345480 2.051443 45 H 3.624942 3.890335 6.706618 2.569250 2.057722 46 H 4.223799 4.805379 5.409644 2.567366 5.213725 47 H 3.538342 4.576947 6.401332 3.903327 5.931490 48 H 4.648436 3.724849 4.678741 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688060 0.000000 9 N 9.806976 12.012248 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862976 0.000000 11 C 2.201372 1.318656 5.760547 11.720540 2.082946 12 C 2.440303 3.587315 3.289162 9.910097 3.468032 13 C 3.198327 4.419679 2.953896 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008185 5.715102 15 C 5.691050 6.889046 3.133088 10.287441 6.726725 16 C 4.971773 6.463465 1.301534 8.865646 6.189099 17 C 6.463454 8.097443 2.300813 7.744383 7.715959 18 C 5.740830 7.617395 1.376349 6.843739 7.045104 19 C 8.882423 11.095665 6.465061 1.159412 9.992819 20 C 6.220463 8.289007 2.455742 5.377784 7.515794 21 C 7.228930 9.254528 3.729602 4.819513 8.482132 22 C 7.971741 10.079772 4.867796 3.501345 9.180876 23 C 7.830741 10.036694 5.070826 2.586423 9.011685 24 C 6.910982 9.155691 4.228669 3.501574 8.108623 25 C 6.047365 8.245408 2.849238 4.820629 7.316321 26 C 3.621374 4.165714 4.409969 11.310402 4.258623 27 C 4.000789 4.543348 5.167452 11.524437 4.470032 28 C 4.963114 4.962412 6.510139 12.848776 5.124635 29 C 5.550508 5.068367 7.178637 13.908675 5.572936 30 C 5.280186 4.722969 6.658394 13.740033 5.398836 31 C 4.366493 4.258735 5.336327 12.503065 4.761990 32 H 2.094528 2.144695 6.882990 10.891809 1.077439 33 H 3.224364 2.146997 6.088927 12.467830 3.140531 34 H 3.497291 5.417265 1.961384 8.143441 4.744550 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351025 8.954515 3.340553 7.705683 8.581944 37 H 7.624722 9.511791 4.075892 5.620153 8.857869 38 H 8.841312 10.899436 5.825718 3.483151 10.018287 39 H 7.088741 9.347393 4.861800 3.484095 8.221052 40 H 5.505118 7.690778 2.492031 5.632002 6.768414 41 H 3.954506 4.918841 4.919462 10.749420 4.542465 42 H 6.461873 5.754193 8.247112 14.916530 6.338723 43 H 6.035448 5.191748 7.413520 14.629839 6.057312 44 H 3.283754 3.899734 3.763644 10.633780 4.107080 45 H 2.618413 4.195357 2.695675 8.930905 3.814471 46 H 5.622656 7.074702 2.924634 9.531945 6.711131 47 H 6.651963 7.841418 3.442840 10.486324 7.718240 48 H 5.879927 6.795551 4.132811 11.228154 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644503 4.772235 3.903890 4.682944 18 C 6.703041 4.263520 4.238404 3.656516 4.326018 19 C 10.730360 8.835967 8.881194 8.881431 9.192116 20 C 7.544415 5.242687 5.249833 4.912717 5.438191 21 C 8.531323 6.309971 6.508872 6.131033 6.725139 22 C 9.485424 7.381127 7.567849 7.321310 7.829419 23 C 9.563976 7.548631 7.585052 7.508321 7.869314 24 C 8.698343 6.686795 6.541422 6.558243 6.809038 25 C 7.652549 5.486627 5.287231 5.200078 5.508842 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022646 3.635847 2.525830 3.555055 3.567993 28 C 4.603163 4.771013 3.793503 4.696193 4.572107 29 C 4.614861 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702336 4.709074 5.898125 34 H 4.704609 2.636448 1.919521 2.479562 3.009414 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918827 5.584704 5.821979 4.936895 5.688620 37 H 8.707563 6.489471 6.815473 6.306812 7.009143 38 H 10.311738 8.253901 8.534809 8.253650 8.805296 39 H 9.001735 7.131036 6.870040 7.025359 7.144825 40 H 7.110058 4.979917 4.552446 4.566403 4.737549 41 H 4.531183 3.894718 2.722396 3.780376 3.654317 42 H 5.438246 6.153161 5.413612 6.115856 6.037389 43 H 4.437422 5.042186 4.676268 5.095383 5.453639 44 H 2.639261 1.086292 2.183255 2.663878 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183627 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722788 10.258273 6.734838 27 C 4.828128 7.187930 6.530311 10.534412 7.363123 28 C 6.071582 8.466922 7.874918 11.877292 8.739322 29 C 6.522917 8.911641 8.507865 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682327 9.047120 31 C 4.500093 6.782015 6.560215 11.426455 7.714713 32 H 7.059182 8.501277 7.732627 10.104554 8.038568 33 H 5.474153 7.182683 7.017652 11.440436 8.010797 34 H 2.470418 4.214243 3.203597 7.088303 3.802831 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268740 9.801498 6.920577 42 H 7.580111 9.971403 9.579873 13.921218 10.586378 43 H 6.474588 8.684628 8.601609 13.555102 9.809005 44 H 3.044627 4.662558 4.599613 9.535440 5.744036 45 H 2.631743 3.929821 3.455188 7.854354 4.314529 46 H 2.745161 4.782413 4.140493 8.473129 5.014413 47 H 2.699095 4.526512 4.395805 9.382207 5.560866 48 H 3.427876 5.713621 5.374980 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885104 6.674501 27 C 8.706677 9.619020 9.369452 8.139127 7.046837 28 C 10.083663 11.000505 10.733001 9.484333 8.412928 29 C 10.820409 11.834004 11.694285 10.505174 9.356474 30 C 10.279625 11.387077 11.407704 10.316564 9.085725 31 C 8.923635 10.050475 10.126519 9.085019 7.826037 32 H 8.965798 9.529479 9.243801 8.345766 7.704951 33 H 8.978222 10.028561 10.214760 9.380419 8.252664 34 H 5.149295 6.027668 5.844189 4.703435 3.517948 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286463 9.087146 8.705444 7.418701 6.423835 42 H 11.894970 12.899905 12.734420 11.525901 10.396915 43 H 10.990491 12.148155 12.253550 11.212371 9.951697 44 H 6.707965 7.877709 8.206671 7.445552 6.197721 45 H 5.310463 6.355989 6.568143 5.796709 4.630937 46 H 6.362749 7.338477 7.212635 6.061723 4.842016 47 H 6.749227 7.894674 8.044726 7.085109 5.784532 48 H 7.780709 8.868336 8.852755 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138755 5.137774 5.713058 6.259839 6.255399 33 H 3.393767 4.307306 4.736935 4.448324 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234992 8.256610 9.528868 9.938508 9.113507 37 H 8.326237 9.154257 10.513613 11.135744 10.472761 38 H 10.034508 10.646470 12.028863 12.830301 12.335234 39 H 8.101112 8.172877 9.469770 10.584748 10.536183 40 H 5.845696 6.097748 7.445952 8.444777 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360044 3.611743 4.716636 5.485263 5.324351 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717763 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388154 5.246159 0.000000 35 H 2.804244 7.004627 4.399276 3.488797 0.000000 36 H 7.763647 9.348686 8.016767 5.250615 5.199770 37 H 9.098684 9.414606 9.050784 5.696843 6.828817 38 H 10.984084 10.350789 10.832940 7.057675 8.936626 39 H 9.377393 8.350052 9.752901 4.963965 8.038072 40 H 7.067307 7.169714 7.724728 2.691091 5.585017 41 H 3.358320 5.064701 5.006580 3.154339 4.414026 42 H 3.376735 6.943437 5.222091 6.904325 5.947149 43 H 2.129379 6.934130 3.784987 6.532446 4.530451 44 H 2.971935 5.153366 2.541340 3.533712 2.451206 45 H 4.131001 4.682232 3.705234 2.395414 3.255552 46 H 4.353277 7.438486 6.391897 2.552958 3.054030 47 H 4.500953 8.579710 6.691631 3.837352 2.508586 48 H 3.199574 7.595335 5.774866 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844819 10.138292 7.348478 5.422750 42 H 10.993712 12.213748 13.900974 11.566763 9.466296 43 H 9.610305 11.099062 13.062633 11.485744 9.182457 44 H 5.522575 6.719438 8.685137 7.983161 5.777228 45 H 4.826446 5.503078 7.206568 6.318521 4.272278 46 H 5.800032 6.802177 8.358541 6.287310 3.970812 47 H 5.429686 6.936648 8.818348 7.499723 5.133051 48 H 6.718210 8.072418 9.857031 7.990512 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436930 6.187931 4.651631 4.331888 47 H 4.720233 6.816444 6.074745 4.766735 4.906387 48 H 3.315817 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468941619 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070421408 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000005 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 183. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 183. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000188 0.000005681 0.000002200 2 9 0.000002925 0.000004279 0.000001978 3 9 -0.000002694 -0.000002433 -0.000001309 4 8 -0.000001086 -0.000001346 -0.000000626 5 7 0.000004682 -0.000001218 0.000000044 6 7 0.000004564 -0.000003733 -0.000000836 7 7 0.000007391 -0.000003087 -0.000000303 8 7 -0.000001439 0.000001255 0.000000254 9 7 -0.000003694 -0.000007428 -0.000003372 10 6 0.000006278 -0.000004661 -0.000001068 11 6 0.000006436 -0.000001009 0.000000459 12 6 0.000003149 0.000000578 0.000000603 13 6 0.000000248 0.000000830 0.000000259 14 6 -0.000001123 0.000003180 0.000001114 15 6 -0.000004052 0.000003387 0.000000806 16 6 -0.000001000 0.000003214 0.000001032 17 6 -0.000000232 0.000004037 0.000001504 18 6 -0.000001145 0.000001667 0.000000708 19 6 -0.000002937 -0.000006078 -0.000002409 20 6 -0.000001635 -0.000000233 -0.000000293 21 6 -0.000000856 -0.000000008 -0.000000181 22 6 -0.000001552 -0.000001780 -0.000000851 23 6 -0.000002787 -0.000003923 -0.000001931 24 6 -0.000003418 -0.000004219 -0.000002240 25 6 -0.000002981 -0.000002341 -0.000001270 26 6 0.000000127 0.000000902 0.000000292 27 6 -0.000001349 -0.000000824 -0.000000392 28 6 -0.000001359 -0.000000752 -0.000000412 29 6 -0.000000077 0.000001053 0.000000347 30 6 0.000001317 0.000002740 0.000001310 31 6 0.000001527 0.000002534 0.000001230 32 1 0.000006590 -0.000006696 -0.000001773 33 1 0.000006888 0.000000880 0.000001183 34 1 -0.000001309 -0.000001179 -0.000000627 35 1 -0.000000105 0.000004739 0.000001835 36 1 0.000000136 0.000004861 0.000001883 37 1 0.000000186 0.000001584 0.000000630 38 1 -0.000000761 -0.000001695 -0.000000725 39 1 -0.000004417 -0.000005889 -0.000002795 40 1 -0.000003516 -0.000002552 -0.000001404 41 1 -0.000002290 -0.000002258 -0.000001166 42 1 -0.000000181 0.000001058 0.000000367 43 1 0.000002416 0.000004163 0.000001885 44 1 0.000004106 0.000002333 0.000001408 45 1 0.000003136 0.000000082 0.000000408 46 1 -0.000005058 0.000001768 0.000000062 47 1 -0.000004996 0.000005043 0.000001334 48 1 -0.000004241 0.000003496 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000336 RMS 0.000000050 Search for a local minimum. Step number 71 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 71 DE= -7.73D-12 DEPred=-2.48D-11 R= 3.12D-01 Trust test= 3.12D-01 RLast= 7.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00220 0.00235 0.00288 0.00348 0.00693 Eigenvalues --- 0.00844 0.01132 0.01343 0.01686 0.01770 Eigenvalues --- 0.01827 0.01890 0.01949 0.02110 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02285 Eigenvalues --- 0.02298 0.02313 0.02315 0.02325 0.02548 Eigenvalues --- 0.02589 0.02665 0.03583 0.03825 0.04716 Eigenvalues --- 0.04839 0.04978 0.05380 0.05447 0.05599 Eigenvalues --- 0.05697 0.05936 0.05981 0.06543 0.06913 Eigenvalues --- 0.07533 0.08289 0.08460 0.09607 0.12746 Eigenvalues --- 0.15003 0.15536 0.15783 0.15896 0.15984 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16015 Eigenvalues --- 0.16027 0.16077 0.16167 0.16457 0.17105 Eigenvalues --- 0.19236 0.19475 0.20760 0.22057 0.22265 Eigenvalues --- 0.22818 0.22886 0.23122 0.23611 0.24036 Eigenvalues --- 0.24263 0.24652 0.24954 0.25000 0.25059 Eigenvalues --- 0.25239 0.25688 0.25817 0.26395 0.26460 Eigenvalues --- 0.29491 0.30048 0.30487 0.31372 0.32605 Eigenvalues --- 0.33731 0.34174 0.34839 0.34953 0.34995 Eigenvalues --- 0.35070 0.35137 0.35382 0.35847 0.35950 Eigenvalues --- 0.35988 0.36005 0.36038 0.36079 0.36179 Eigenvalues --- 0.36409 0.36493 0.36620 0.37236 0.38535 Eigenvalues --- 0.39193 0.40239 0.41511 0.42393 0.42927 Eigenvalues --- 0.43234 0.43866 0.46118 0.46336 0.46906 Eigenvalues --- 0.47122 0.47362 0.47626 0.48001 0.48339 Eigenvalues --- 0.48844 0.49462 0.50576 0.52243 0.52753 Eigenvalues --- 0.53493 0.53832 0.54543 0.55828 0.60180 Eigenvalues --- 0.63630 0.67463 1.29103 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.42433530D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19728283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 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0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 0.00000 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3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000306 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-2.856927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902566 8.103226 6.706972 2 9 0 -1.697985 11.030832 3.033299 3 9 0 2.321178 9.169701 -0.074220 4 8 0 1.177315 8.315320 4.492352 5 7 0 1.079619 11.286681 4.980774 6 7 0 2.365418 11.070350 5.325530 7 7 0 2.158543 13.025079 4.211888 8 7 0 -0.480506 7.326286 6.511768 9 7 0 3.577029 4.014959 12.028575 10 6 0 2.968271 12.140122 4.844140 11 6 0 0.977226 12.448369 4.315567 12 6 0 0.046895 10.313807 5.240853 13 6 0 0.063483 9.133611 4.239506 14 6 0 -1.258123 8.319249 4.395877 15 6 0 -1.262478 7.089569 3.487095 16 6 0 -1.427893 7.895377 5.824321 17 6 0 -2.170506 7.374903 8.072305 18 6 0 -0.877194 7.027854 7.795478 19 6 0 2.820715 4.525114 11.313056 20 6 0 0.069104 6.385312 8.712486 21 6 0 -0.209320 6.270815 10.078606 22 6 0 0.686409 5.659897 10.934082 23 6 0 1.889800 5.153176 10.432547 24 6 0 2.181314 5.264736 9.070356 25 6 0 1.275659 5.875397 8.223193 26 6 0 0.192759 9.629654 2.811896 27 6 0 1.221351 9.171617 1.995021 28 6 0 1.317725 9.627951 0.693640 29 6 0 0.424078 10.533387 0.153382 30 6 0 -0.604299 11.000343 0.960173 31 6 0 -0.697946 10.542398 2.259033 32 1 0 4.028962 12.289487 4.960323 33 1 0 0.037462 12.824259 3.946783 34 1 0 0.991862 7.854077 5.328298 35 1 0 -2.085133 8.975060 4.125297 36 1 0 -2.727329 7.232290 8.982040 37 1 0 -1.127485 6.672677 10.482541 38 1 0 0.464568 5.578061 11.988033 39 1 0 3.110582 4.872128 8.683937 40 1 0 1.494818 5.956540 7.169139 41 1 0 1.937697 8.464744 2.381718 42 1 0 0.534571 10.864826 -0.868151 43 1 0 -1.328850 11.713551 0.596320 44 1 0 -0.907580 10.831516 5.209432 45 1 0 0.199113 9.921046 6.243299 46 1 0 -0.412053 6.452166 3.721676 47 1 0 -2.178003 6.518096 3.627604 48 1 0 -1.197638 7.387392 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849512 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647037 4.215471 4.784556 0.000000 5 N 5.382559 3.401941 5.619256 3.012821 0.000000 6 N 6.201924 4.665526 5.724660 3.113835 1.348680 7 N 7.487650 4.498767 5.767244 4.819056 2.185702 8 N 2.551101 5.225482 7.390727 2.793671 4.523567 9 N 9.328373 12.568343 13.214620 9.002577 10.430077 10 C 7.364332 5.126755 5.782076 4.237970 2.077026 11 C 6.296973 3.287914 5.641463 4.141665 1.342573 12 C 3.966799 2.903795 5.893330 2.414965 1.442444 13 C 3.993435 2.856073 4.868955 1.405046 2.493536 14 C 2.844647 3.066396 5.789338 2.437352 3.822669 15 C 3.752998 3.991134 5.463745 2.909570 5.033115 16 C 1.731165 4.206404 7.104380 2.955944 4.301178 17 C 1.711870 6.243451 9.474302 4.990827 5.951713 18 C 2.538385 6.275020 8.760664 4.097465 5.467110 19 C 8.171587 11.458508 12.308200 7.974235 9.425922 20 C 3.975442 7.546962 9.488460 4.771016 6.242615 21 C 4.688200 8.631931 10.857571 6.108109 7.266923 22 C 6.059625 9.846555 11.669357 6.984851 8.201048 23 C 6.749034 10.107814 11.256585 6.767030 8.246096 24 C 6.283984 9.205590 9.944425 5.592155 7.362217 25 C 4.971892 7.896586 8.988471 4.458931 6.311395 26 C 5.204098 2.363733 3.615437 2.349629 2.869894 27 C 6.352215 3.613478 2.343370 2.640426 3.661736 28 C 7.503053 4.066521 1.344068 4.021558 4.602999 29 C 7.740916 3.611721 2.347430 4.930908 4.929594 30 C 6.833814 2.344127 3.602726 4.781191 4.368386 31 C 5.531190 1.355778 4.055056 3.669358 3.334901 32 H 8.283818 6.172160 6.164107 4.913745 3.115231 33 H 6.208909 2.657557 5.894033 4.682675 2.125882 34 H 4.138766 4.753322 5.717093 0.972596 3.451267 35 H 2.844879 2.359776 6.090107 3.348664 4.011369 36 H 2.442371 7.132741 10.547836 6.047851 6.851355 37 H 4.410476 8.649288 11.383040 6.625160 7.511976 38 H 6.753048 10.704981 12.721825 8.011605 9.059156 39 H 7.106781 9.642701 9.787626 5.758687 7.680152 40 H 4.915165 7.283379 7.967028 3.581876 5.776828 41 H 6.501281 4.497505 2.583729 2.248396 3.931249 42 H 8.764864 4.498131 2.587613 5.970603 5.889394 43 H 7.269876 2.557583 4.499277 5.745250 5.020595 44 H 3.696777 2.323795 6.411200 3.345479 2.051443 45 H 3.624896 3.890335 6.706618 2.569251 2.057722 46 H 4.223818 4.805379 5.409656 2.567368 5.213727 47 H 3.538380 4.576943 6.401340 3.903328 5.931490 48 H 4.648456 3.724849 4.678747 3.271834 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688069 0.000000 9 N 9.807005 12.012284 7.606815 0.000000 10 C 1.318931 1.355932 6.152078 10.863009 0.000000 11 C 2.201372 1.318656 5.760557 11.720575 2.082946 12 C 2.440303 3.587314 3.289173 9.910121 3.468032 13 C 3.198330 4.419680 2.953899 9.960683 4.224037 14 C 4.643584 5.818273 2.463262 10.008181 5.715105 15 C 5.691054 6.889049 3.133076 10.287417 6.726730 16 C 4.971766 6.463459 1.301534 8.865645 6.189093 17 C 6.463414 8.097406 2.300814 7.744382 7.715918 18 C 5.740815 7.617384 1.376348 6.843738 7.045089 19 C 8.882448 11.095696 6.465059 1.159412 9.992847 20 C 6.220459 8.289008 2.455741 5.377783 7.515791 21 C 7.228869 9.254472 3.729597 4.819513 8.482068 22 C 7.971695 10.079731 4.867792 3.501345 9.180828 23 C 7.830758 10.036716 5.070824 2.586424 9.011704 24 C 6.911062 9.155772 4.228670 3.501574 8.108708 25 C 6.047443 8.245484 2.849240 4.820629 7.316400 26 C 3.621382 4.165717 4.409971 11.310405 4.258630 27 C 4.000797 4.543347 5.167453 11.524433 4.470038 28 C 4.963123 4.962411 6.510139 12.848770 5.124643 29 C 5.550518 5.068370 7.178638 13.908674 5.572946 30 C 5.280195 4.722976 6.658395 13.740037 5.398847 31 C 4.366501 4.258741 5.336329 12.503072 4.762000 32 H 2.094528 2.144695 6.882997 10.891843 1.077439 33 H 3.224364 2.146997 6.088936 12.467865 3.140531 34 H 3.497296 5.417267 1.961385 8.143441 4.744553 35 H 5.063418 5.866765 3.314895 10.914416 6.005934 36 H 7.350976 8.954469 3.340553 7.705681 8.581893 37 H 7.624609 9.511681 4.075883 5.620155 8.857750 38 H 8.841234 10.899361 5.825713 3.483151 10.018202 39 H 7.088874 9.347525 4.861803 3.484094 8.221195 40 H 5.505261 7.690911 2.492036 5.632003 6.768558 41 H 3.954511 4.918837 4.919461 10.749411 4.542468 42 H 6.461883 5.754196 8.247112 14.916527 6.338734 43 H 6.035458 5.191757 7.413521 14.629847 6.057325 44 H 3.283753 3.899734 3.763656 10.633808 4.107080 45 H 2.618411 4.195357 2.695689 8.930935 3.814469 46 H 5.622662 7.074706 2.924617 9.531911 6.711137 47 H 6.651966 7.841420 3.442829 10.486296 7.718243 48 H 5.879932 6.795554 4.132800 11.228127 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696049 2.528897 1.560218 0.000000 15 C 5.866803 3.896901 2.549981 1.529057 0.000000 16 C 5.365694 2.892099 2.503809 1.499647 2.477764 17 C 7.054173 4.644475 4.772223 3.903890 4.682957 18 C 6.703032 4.263513 4.238399 3.656514 4.326016 19 C 10.730390 8.835989 8.881199 8.881427 9.192093 20 C 7.544418 5.242691 5.249832 4.912715 5.438180 21 C 8.531277 6.309935 6.508849 6.131026 6.725141 22 C 9.485392 7.381105 7.567831 7.321303 7.829415 23 C 9.563999 7.548649 7.585054 7.508317 7.869293 24 C 8.698416 6.686850 6.541446 6.558242 6.809003 25 C 7.652618 5.486684 5.287257 5.200078 5.508809 26 C 3.289616 2.527681 1.516853 2.516191 3.004271 27 C 4.022641 3.635845 2.525830 3.555057 3.567999 28 C 4.603157 4.771012 3.793503 4.696196 4.572113 29 C 4.614858 5.106157 4.334260 5.072570 5.081141 30 C 3.982044 4.384017 3.832055 4.406792 4.702413 31 C 3.266230 3.081929 2.546905 3.134053 3.707945 32 H 3.123147 4.454084 5.119000 6.635862 7.563656 33 H 1.077243 2.824372 3.702330 4.709071 5.898121 34 H 4.704610 2.636452 1.919522 2.479562 3.009410 35 H 4.634449 2.753588 2.157482 1.089609 2.153867 36 H 7.918787 5.584671 5.821966 4.936896 5.688637 37 H 8.707467 6.489398 6.815430 6.306801 7.009157 38 H 10.311677 8.253859 8.534780 8.253642 8.805299 39 H 9.001850 7.131121 6.870082 7.025361 7.144779 40 H 7.110177 4.980015 4.552499 4.566406 4.737498 41 H 4.531175 3.894717 2.722396 3.780380 3.654324 42 H 5.438243 6.153160 5.413612 6.115857 6.037394 43 H 4.437425 5.042186 4.676268 5.095382 5.453640 44 H 2.639261 1.086292 2.183254 2.663877 4.134557 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183628 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586474 2.530806 1.466030 4.218372 0.000000 21 C 4.714134 3.015046 2.496365 3.708430 1.398897 22 C 5.964671 4.392377 3.763907 2.446756 2.417184 23 C 6.305751 5.195469 4.257323 1.427012 2.791361 24 C 5.521177 4.938345 3.753448 2.446544 2.417684 25 C 4.140543 3.761295 2.479087 3.709140 1.398283 26 C 3.835223 6.191998 5.722784 10.258275 6.734836 27 C 4.828128 7.187925 6.530307 10.534408 7.363118 28 C 6.071583 8.466917 7.874915 11.877286 8.739317 29 C 6.522916 8.911635 8.507861 12.898897 9.517920 30 C 5.829156 8.135063 7.910533 12.682330 9.047118 31 C 4.500091 6.782005 6.560211 11.426461 7.714712 32 H 7.059176 8.501234 7.732610 10.104582 8.038563 33 H 5.474147 7.182655 7.017647 11.440467 8.010803 34 H 2.470416 4.214232 3.203590 7.088302 3.802826 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598729 2.934292 37 H 4.825376 2.718501 2.721967 4.570565 2.155805 38 H 6.851475 5.050265 4.634624 2.667530 3.396653 39 H 6.157532 5.876043 4.619402 2.667716 3.397224 40 H 3.756310 4.032625 2.677024 4.580288 2.144394 41 H 4.847978 7.102666 6.268737 9.801490 6.920571 42 H 7.580111 9.971398 9.579870 13.921215 10.586375 43 H 6.474585 8.684619 8.601606 13.555108 9.809004 44 H 3.044622 4.662532 4.599609 9.535466 5.744043 45 H 2.631735 3.929784 3.455179 7.854382 4.314534 46 H 2.745160 4.782424 4.140487 8.473097 5.014396 47 H 2.699099 4.526537 4.395808 9.382182 5.560859 48 H 3.427877 5.713633 5.374977 10.150531 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015519 9.053870 8.999618 7.885124 6.674523 27 C 8.706654 9.618999 9.369447 8.139141 7.046853 28 C 10.083641 11.000484 10.732995 9.484345 8.412942 29 C 10.820387 11.833985 11.694282 10.505189 9.356490 30 C 10.279604 11.387060 11.407706 10.316584 9.085745 31 C 8.923614 10.050458 10.126522 9.085041 7.826060 32 H 8.965727 9.529423 9.243818 8.345856 7.705034 33 H 8.978184 10.028537 10.214783 9.380485 8.252727 34 H 5.149270 6.027648 5.844186 4.703454 3.517973 35 H 6.802463 8.064199 8.377845 7.511504 6.139673 36 H 2.909855 4.235150 5.267310 5.289031 4.294289 37 H 1.080593 2.125988 3.378667 3.863252 3.393436 38 H 2.140081 1.080150 2.152056 3.399739 3.862680 39 H 3.863054 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862165 3.383967 2.136468 1.079650 41 H 8.286440 9.087123 8.705436 7.418711 6.423849 42 H 11.894949 12.899885 12.734417 11.525914 10.396930 43 H 10.990471 12.148140 12.253553 11.212393 9.951718 44 H 6.707937 7.877694 8.206693 7.445606 6.197774 45 H 5.310422 6.355965 6.568166 5.796775 4.631005 46 H 6.362747 7.338468 7.212606 6.061677 4.841972 47 H 6.749243 7.894680 8.044704 7.085062 5.784486 48 H 7.780708 8.868329 8.852733 7.736697 6.467156 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138765 5.137783 5.713070 6.259854 6.255414 33 H 3.393757 4.307293 4.736920 4.448310 3.557860 34 H 3.181748 3.591562 4.973215 5.854984 5.614912 35 H 2.709670 3.938216 4.876677 4.949811 4.038892 36 H 7.234981 8.256604 9.528863 9.938502 9.113498 37 H 8.326197 9.154219 10.513576 11.135706 10.472722 38 H 10.034479 10.646439 12.028832 12.830271 12.335206 39 H 8.101149 8.172907 9.469796 10.584779 10.536219 40 H 5.845741 6.097787 7.445986 8.444813 8.270278 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197624 5.176188 5.236968 4.263412 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360049 3.611753 4.716646 5.485271 5.324357 47 H 3.995960 4.611086 5.522632 5.913004 5.448145 48 H 2.664147 3.038892 3.795306 4.214923 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717774 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388158 5.246158 0.000000 35 H 2.804242 7.004631 4.399273 3.488798 0.000000 36 H 7.763635 9.348632 8.016733 5.250603 5.199771 37 H 9.098644 9.414477 9.050701 5.696802 6.828807 38 H 10.984057 10.350693 10.832890 7.057645 8.936621 39 H 9.377432 8.350206 9.753005 4.964002 8.038079 40 H 7.067350 7.169866 7.724832 2.691153 5.585023 41 H 3.358320 5.064707 5.006566 3.154338 4.414029 42 H 3.376735 6.943453 5.222077 6.904325 5.947150 43 H 2.129379 6.934145 3.784981 6.532446 4.530449 44 H 2.971933 5.153366 2.541340 3.533716 2.451205 45 H 4.131001 4.682230 3.705235 2.395420 3.255549 46 H 4.353281 7.438494 6.391894 2.552952 3.054030 47 H 4.500952 8.579716 6.691626 3.837349 2.508585 48 H 3.199575 7.595343 5.774860 3.652632 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263663 0.000000 38 H 4.686221 2.449352 0.000000 39 H 6.304002 4.943498 4.291478 0.000000 40 H 4.768718 4.285785 4.942307 2.466021 0.000000 41 H 8.175920 8.844782 10.138260 7.348504 5.422787 42 H 10.993707 12.213712 13.900944 11.566791 9.466329 43 H 9.610294 11.099023 13.062607 11.485782 9.182495 44 H 5.522544 6.719373 8.685103 7.983240 5.777314 45 H 4.826404 5.502993 7.206521 6.318619 4.272393 46 H 5.800046 6.802188 8.358539 6.287251 3.970744 47 H 5.429716 6.936688 8.818368 7.499657 5.132975 48 H 6.718225 8.072427 9.857029 7.990468 5.625064 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657593 6.246433 4.715533 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371540 6.436939 6.187935 4.651631 4.331886 47 H 4.720240 6.816447 6.074743 4.766734 4.906385 48 H 3.315820 5.104019 4.705301 4.427656 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704135 0.0657437 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6471519017 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072998764 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000020 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 209. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1816. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2902 2702. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000056 0.000005675 0.000002257 2 9 0.000002905 0.000004320 0.000002018 3 9 -0.000002733 -0.000002442 -0.000001268 4 8 -0.000000786 -0.000001324 -0.000000741 5 7 0.000004833 -0.000001278 0.000000207 6 7 0.000004678 -0.000003750 -0.000000889 7 7 0.000007566 -0.000003041 -0.000000235 8 7 -0.000001564 0.000001277 0.000000333 9 7 -0.000003646 -0.000007468 -0.000003324 10 6 0.000006073 -0.000004656 -0.000001079 11 6 0.000006322 -0.000001140 0.000000286 12 6 0.000003125 0.000000598 0.000000616 13 6 -0.000000098 0.000000753 0.000000400 14 6 -0.000000962 0.000003304 0.000001013 15 6 -0.000004102 0.000003386 0.000000814 16 6 -0.000000688 0.000003053 0.000001387 17 6 -0.000000265 0.000004006 0.000001517 18 6 -0.000001004 0.000001792 0.000000353 19 6 -0.000003279 -0.000005798 -0.000002748 20 6 -0.000001641 -0.000000257 -0.000000372 21 6 -0.000000879 -0.000000046 -0.000000067 22 6 -0.000001392 -0.000001936 -0.000000902 23 6 -0.000002604 -0.000004038 -0.000001870 24 6 -0.000003434 -0.000004175 -0.000001971 25 6 -0.000002908 -0.000002345 -0.000001274 26 6 0.000000268 0.000000743 0.000000472 27 6 -0.000001106 -0.000000950 -0.000000573 28 6 -0.000001528 -0.000000596 -0.000000493 29 6 0.000000063 0.000000928 0.000000415 30 6 0.000001407 0.000002753 0.000001174 31 6 0.000001204 0.000002825 0.000001065 32 1 0.000006585 -0.000006723 -0.000001792 33 1 0.000006829 0.000001015 0.000001202 34 1 -0.000001426 -0.000001272 -0.000000540 35 1 -0.000000144 0.000004763 0.000001802 36 1 0.000000088 0.000004886 0.000001900 37 1 0.000000140 0.000001491 0.000000633 38 1 -0.000000819 -0.000001727 -0.000000753 39 1 -0.000004433 -0.000005805 -0.000002801 40 1 -0.000003480 -0.000002501 -0.000001383 41 1 -0.000002323 -0.000002267 -0.000001144 42 1 -0.000000201 0.000001049 0.000000419 43 1 0.000002430 0.000004152 0.000001916 44 1 0.000004057 0.000002370 0.000001416 45 1 0.000003167 0.000000058 0.000000383 46 1 -0.000005018 0.000001774 0.000000084 47 1 -0.000004983 0.000005064 0.000001348 48 1 -0.000004238 0.000003501 0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007566 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000076 Search for a local minimum. Step number 72 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 72 DE= 4.77D-11 DEPred=-2.86D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.32D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00178 0.00234 0.00317 0.00342 0.00686 Eigenvalues --- 0.00847 0.01139 0.01355 0.01685 0.01774 Eigenvalues --- 0.01828 0.01895 0.01950 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02298 0.02313 0.02315 0.02324 0.02564 Eigenvalues --- 0.02590 0.02664 0.03583 0.03856 0.04720 Eigenvalues --- 0.04845 0.04967 0.05373 0.05453 0.05598 Eigenvalues --- 0.05697 0.05934 0.05973 0.06556 0.06947 Eigenvalues --- 0.07567 0.08340 0.08486 0.09604 0.12758 Eigenvalues --- 0.15016 0.15560 0.15817 0.15894 0.15984 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16021 Eigenvalues --- 0.16027 0.16079 0.16166 0.16476 0.17100 Eigenvalues --- 0.19219 0.19491 0.20689 0.22056 0.22238 Eigenvalues --- 0.22830 0.22885 0.23124 0.23615 0.24019 Eigenvalues --- 0.24241 0.24638 0.24952 0.25003 0.25041 Eigenvalues --- 0.25227 0.25672 0.25845 0.26450 0.26478 Eigenvalues --- 0.29541 0.30048 0.30537 0.31391 0.32617 Eigenvalues --- 0.33753 0.34172 0.34854 0.34959 0.34999 Eigenvalues --- 0.35078 0.35150 0.35383 0.35850 0.35950 Eigenvalues --- 0.35988 0.36004 0.36039 0.36085 0.36182 Eigenvalues --- 0.36408 0.36493 0.36617 0.37236 0.38516 Eigenvalues --- 0.39178 0.40254 0.41492 0.42393 0.42922 Eigenvalues --- 0.43246 0.43925 0.46122 0.46331 0.46933 Eigenvalues --- 0.47188 0.47376 0.47631 0.47990 0.48344 Eigenvalues --- 0.48842 0.49495 0.50610 0.52248 0.52764 Eigenvalues --- 0.53529 0.53835 0.54546 0.55784 0.60177 Eigenvalues --- 0.63653 0.67361 1.29141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.28821327D-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: 0.42488 0.57512 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 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0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 0.00000 -0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000191 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-4.248836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103210 6.706969 2 9 0 -1.697978 11.030846 3.033306 3 9 0 2.321158 9.169686 -0.074230 4 8 0 1.177311 8.315314 4.492347 5 7 0 1.079634 11.286674 4.980772 6 7 0 2.365433 11.070334 5.325524 7 7 0 2.158568 13.025064 4.211880 8 7 0 -0.480507 7.326294 6.511772 9 7 0 3.577038 4.014986 12.028584 10 6 0 2.968291 12.140102 4.844131 11 6 0 0.977248 12.448362 4.315564 12 6 0 0.046905 10.313807 5.240854 13 6 0 0.063481 9.133611 4.239506 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262492 7.089578 3.487096 16 6 0 -1.427896 7.895381 5.824324 17 6 0 -2.170516 7.374885 8.072301 18 6 0 -0.877199 7.027849 7.795478 19 6 0 2.820721 4.525135 11.313064 20 6 0 0.069102 6.385312 8.712488 21 6 0 -0.209347 6.270769 10.078599 22 6 0 0.686386 5.659857 10.934076 23 6 0 1.889803 5.153190 10.432552 24 6 0 2.181341 5.264795 9.070370 25 6 0 1.275683 5.875449 8.223205 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221340 9.171609 1.995015 28 6 0 1.317712 9.627943 0.693634 29 6 0 0.424069 10.533385 0.153380 30 6 0 -0.604301 11.000349 0.960176 31 6 0 -0.697945 10.542404 2.259036 32 1 0 4.028984 12.289460 4.960311 33 1 0 0.037485 12.824260 3.946784 34 1 0 0.991858 7.854073 5.328294 35 1 0 -2.085135 8.975072 4.125305 36 1 0 -2.727342 7.232265 8.982033 37 1 0 -1.127533 6.672587 10.482526 38 1 0 0.464525 5.577984 11.988020 39 1 0 3.110630 4.872228 8.683959 40 1 0 1.494861 5.956627 7.169158 41 1 0 1.937683 8.464731 2.381710 42 1 0 0.534561 10.864824 -0.868153 43 1 0 -1.328848 11.713562 0.596326 44 1 0 -0.907567 10.831522 5.209437 45 1 0 0.199125 9.921044 6.243299 46 1 0 -0.412069 6.452172 3.721671 47 1 0 -2.178019 6.518108 3.627610 48 1 0 -1.197657 7.387402 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647043 4.215471 4.784555 0.000000 5 N 5.382582 3.401940 5.619259 3.012819 0.000000 6 N 6.201946 4.665525 5.724663 3.113833 1.348680 7 N 7.487675 4.498765 5.767245 4.819053 2.185702 8 N 2.551101 5.225482 7.390727 2.793671 4.523562 9 N 9.328374 12.568337 13.214623 9.002576 10.430059 10 C 7.364356 5.126754 5.782079 4.237967 2.077026 11 C 6.296998 3.287912 5.641463 4.141662 1.342573 12 C 3.966820 2.903794 5.893332 2.414965 1.442444 13 C 3.993444 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066397 5.789335 2.437352 3.822669 15 C 3.752986 3.991136 5.463739 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243461 9.474303 4.990834 5.951733 18 C 2.538386 6.275025 8.760665 4.097469 5.467116 19 C 8.171588 11.458503 12.308204 7.974235 9.425907 20 C 3.975442 7.546963 9.488462 4.771019 6.242614 21 C 4.688199 8.631946 10.857583 6.108125 7.266954 22 C 6.059624 9.846566 11.669369 6.984864 8.201070 23 C 6.749036 10.107811 11.256588 6.767031 8.246085 24 C 6.283985 9.205574 9.944417 5.592141 7.362174 25 C 4.971894 7.896570 8.988462 4.458915 6.311352 26 C 5.204105 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740920 3.611721 2.347430 4.930907 4.929596 30 C 6.833821 2.344127 3.602726 4.781191 4.368387 31 C 5.531199 1.355778 4.055056 3.669359 3.334901 32 H 8.283840 6.172159 6.164111 4.913742 3.115231 33 H 6.208936 2.657556 5.894034 4.682674 2.125883 34 H 4.138770 4.753322 5.717092 0.972596 3.451265 35 H 2.844880 2.359779 6.090106 3.348664 4.011370 36 H 2.442370 7.132752 10.547836 6.047858 6.851379 37 H 4.410475 8.649318 11.383061 6.625188 7.512037 38 H 6.753046 10.704999 12.721843 8.011626 9.059196 39 H 7.106783 9.642673 9.787609 5.758661 7.680082 40 H 4.915169 7.283350 7.967006 3.581838 5.776751 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764867 4.498131 2.587613 5.970603 5.889396 43 H 7.269884 2.557583 4.499277 5.745250 5.020596 44 H 3.696802 2.323795 6.411201 3.345480 2.051443 45 H 3.624921 3.890335 6.706619 2.569250 2.057722 46 H 4.223808 4.805379 5.409647 2.567366 5.213725 47 H 3.538359 4.576947 6.401334 3.903327 5.931490 48 H 4.648445 3.724849 4.678742 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688064 0.000000 9 N 9.806985 12.012261 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862985 0.000000 11 C 2.201372 1.318656 5.760552 11.720556 2.082946 12 C 2.440303 3.587314 3.289168 9.910110 3.468032 13 C 3.198330 4.419678 2.953898 9.960680 4.224036 14 C 4.643583 5.818272 2.463263 10.008183 5.715104 15 C 5.691053 6.889046 3.133082 10.287429 6.726728 16 C 4.971768 6.463462 1.301534 8.865646 6.189095 17 C 6.463433 8.097428 2.300813 7.744383 7.715939 18 C 5.740821 7.617390 1.376348 6.843739 7.045095 19 C 8.882430 11.095677 6.465060 1.159412 9.992827 20 C 6.220458 8.289007 2.455742 5.377784 7.515789 21 C 7.228903 9.254508 3.729600 4.819513 8.482105 22 C 7.971720 10.079757 4.867795 3.501346 9.180855 23 C 7.830745 10.036702 5.070825 2.586424 9.011689 24 C 6.911009 9.155720 4.228669 3.501574 8.108652 25 C 6.047392 8.245435 2.849238 4.820629 7.316347 26 C 3.621383 4.165715 4.409970 11.310403 4.258630 27 C 4.000799 4.543346 5.167452 11.524434 4.470039 28 C 4.963126 4.962411 6.510138 12.848771 5.124645 29 C 5.550521 5.068370 7.178637 13.908674 5.572948 30 C 5.280197 4.722975 6.658395 13.740035 5.398848 31 C 4.366502 4.258740 5.336328 12.503069 4.762000 32 H 2.094528 2.144695 6.882990 10.891816 1.077439 33 H 3.224364 2.146997 6.088933 12.467849 3.140531 34 H 3.497293 5.417263 1.961384 8.143441 4.744550 35 H 5.063418 5.866766 3.314894 10.914416 6.005934 36 H 7.350999 8.954496 3.340553 7.705683 8.581919 37 H 7.624675 9.511752 4.075889 5.620154 8.857822 38 H 8.841279 10.899409 5.825716 3.483152 10.018252 39 H 7.088789 9.347440 4.861800 3.484095 8.221103 40 H 5.505169 7.690826 2.492032 5.632002 6.768465 41 H 3.954514 4.918836 4.919461 10.749413 4.542469 42 H 6.461886 5.754197 8.247112 14.916527 6.338736 43 H 6.035459 5.191757 7.413521 14.629843 6.057325 44 H 3.283753 3.899734 3.763652 10.633796 4.107080 45 H 2.618410 4.195357 2.695682 8.930921 3.814469 46 H 5.622659 7.074701 2.924626 9.531928 6.711133 47 H 6.651965 7.841418 3.442833 10.486308 7.718242 48 H 5.879933 6.795552 4.132806 11.228141 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503811 1.499647 2.477763 17 C 7.054194 4.644492 4.772230 3.903890 4.682949 18 C 6.703039 4.263518 4.238402 3.656515 4.326017 19 C 10.730374 8.835979 8.881196 8.881430 9.192104 20 C 7.544418 5.242691 5.249833 4.912716 5.438185 21 C 8.531309 6.309960 6.508864 6.131030 6.725138 22 C 9.485415 7.381122 7.567843 7.321307 7.829415 23 C 9.563987 7.548641 7.585053 7.508319 7.869303 24 C 8.698371 6.686818 6.541431 6.558242 6.809022 25 C 7.652575 5.486651 5.287241 5.200077 5.508827 26 C 3.289614 2.527682 1.516853 2.516190 3.004269 27 C 4.022640 3.635846 2.525830 3.555055 3.567994 28 C 4.603157 4.771013 3.793503 4.696194 4.572109 29 C 4.614858 5.106159 4.334260 5.072569 5.081137 30 C 3.982043 4.384018 3.832055 4.406792 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118999 6.635861 7.563653 33 H 1.077243 2.824373 3.702330 4.709072 5.898121 34 H 4.704607 2.636451 1.919521 2.479561 3.009411 35 H 4.634450 2.753588 2.157482 1.089609 2.153866 36 H 7.918812 5.584690 5.821973 4.936895 5.688627 37 H 8.707532 6.489447 6.815458 6.306809 7.009148 38 H 10.311719 8.253889 8.534799 8.253647 8.805295 39 H 9.001778 7.131070 6.870056 7.025359 7.144804 40 H 7.110102 4.979955 4.552466 4.566403 4.737527 41 H 4.531175 3.894718 2.722396 3.780377 3.654319 42 H 5.438243 6.153161 5.413612 6.115856 6.037390 43 H 4.437424 5.042187 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183624 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015044 2.496365 3.708430 1.398897 22 C 5.964673 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258274 6.734838 27 C 4.828127 7.187928 6.530309 10.534409 7.363120 28 C 6.071582 8.466919 7.874916 11.877288 8.739319 29 C 6.522917 8.911638 8.507863 12.898897 9.517922 30 C 5.829157 8.135069 7.910536 12.682329 9.047120 31 C 4.500093 6.782012 6.560214 11.426458 7.714714 32 H 7.059177 8.501254 7.732616 10.104559 8.038561 33 H 5.474152 7.182677 7.017654 11.440453 8.010804 34 H 2.470417 4.214238 3.203594 7.088303 3.802828 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718497 2.721968 4.570564 2.155806 38 H 6.851477 5.050263 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144395 41 H 4.847976 7.102668 6.268738 9.801492 6.920573 42 H 7.580111 9.971401 9.579872 13.921215 10.586376 43 H 6.474587 8.684626 8.601609 13.555105 9.809005 44 H 3.044627 4.662550 4.599615 9.535455 5.744043 45 H 2.631738 3.929805 3.455185 7.854369 4.314533 46 H 2.745161 4.782417 4.140490 8.473113 5.014404 47 H 2.699096 4.526522 4.395804 9.382193 5.560860 48 H 3.427877 5.713626 5.374978 10.150544 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015534 9.053882 8.999618 7.885111 6.674508 27 C 8.706668 9.619012 9.369448 8.139130 7.046841 28 C 10.083654 11.000497 10.732997 9.484335 8.412931 29 C 10.820401 11.833997 11.694283 10.505178 9.356478 30 C 10.279619 11.387072 11.407705 10.316571 9.085732 31 C 8.923629 10.050470 10.126521 9.085027 7.826045 32 H 8.965766 9.529452 9.243802 8.345795 7.704977 33 H 8.978214 10.028559 10.214773 9.380446 8.252690 34 H 5.149285 6.027660 5.844187 4.703442 3.517957 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909850 4.235147 5.267313 5.289037 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286453 9.087135 8.705438 7.418702 6.423838 42 H 11.894962 12.899897 12.734418 11.525904 10.396919 43 H 10.990486 12.148151 12.253552 11.212379 9.951705 44 H 6.707959 7.877709 8.206684 7.445576 6.197744 45 H 5.310450 6.355983 6.568156 5.796738 4.630965 46 H 6.362746 7.338471 7.212621 6.061701 4.841996 47 H 6.749230 7.894673 8.044714 7.085087 5.784511 48 H 7.780707 8.868332 8.852744 7.736715 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138765 5.137784 5.713072 6.259855 6.255415 33 H 3.393757 4.307293 4.736920 4.448311 3.557860 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234988 8.256607 9.528866 9.938506 9.113504 37 H 8.326223 9.154243 10.513599 11.135731 10.472749 38 H 10.034498 10.646457 12.028850 12.830290 12.335225 39 H 8.101125 8.172886 9.469776 10.584757 10.536195 40 H 5.845712 6.097760 7.445962 8.444788 8.270253 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236970 4.263413 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485265 5.324352 47 H 3.995959 4.611082 5.522628 5.913002 5.448145 48 H 2.664146 3.038890 3.795302 4.214920 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717774 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388154 5.246157 0.000000 35 H 2.804244 7.004630 4.399276 3.488797 0.000000 36 H 7.763643 9.348658 8.016758 5.250609 5.199771 37 H 9.098671 9.414553 9.050761 5.696827 6.828814 38 H 10.984076 10.350747 10.832929 7.057663 8.936625 39 H 9.377407 8.350105 9.752941 4.963978 8.038074 40 H 7.067323 7.169767 7.724767 2.691114 5.585018 41 H 3.358320 5.064708 5.006566 3.154338 4.414027 42 H 3.376735 6.943456 5.222078 6.904325 5.947150 43 H 2.129379 6.934146 3.784981 6.532446 4.530451 44 H 2.971934 5.153366 2.541342 3.533715 2.451207 45 H 4.131001 4.682230 3.705236 2.395418 3.255549 46 H 4.353278 7.438488 6.391892 2.552954 3.054030 47 H 4.500953 8.579713 6.691628 3.837349 2.508586 48 H 3.199574 7.595342 5.774860 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263649 0.000000 38 H 4.686216 2.449350 0.000000 39 H 6.304009 4.943497 4.291478 0.000000 40 H 4.768728 4.285786 4.942307 2.466019 0.000000 41 H 8.175921 8.844804 10.138279 7.348484 5.422761 42 H 10.993710 12.213736 13.900963 11.566771 9.466306 43 H 9.610301 11.099050 13.062626 11.485757 9.182470 44 H 5.522564 6.719420 8.685130 7.983194 5.777263 45 H 4.826427 5.503049 7.206554 6.318562 4.272324 46 H 5.800038 6.802179 8.358538 6.287283 3.970783 47 H 5.429698 6.936661 8.818352 7.499693 5.133018 48 H 6.718216 8.072421 9.857028 7.990492 5.625090 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371531 6.436932 6.187931 4.651632 4.331886 47 H 4.720235 6.816445 6.074744 4.766736 4.906385 48 H 3.315818 5.104015 4.705299 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469317429 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070797215 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000018 -0.000010 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1508. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2714. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000098 0.000005699 0.000002180 2 9 0.000002902 0.000004297 0.000002007 3 9 -0.000002729 -0.000002428 -0.000001281 4 8 -0.000001072 -0.000001350 -0.000000643 5 7 0.000004711 -0.000001182 0.000000036 6 7 0.000004679 -0.000003768 -0.000000848 7 7 0.000007328 -0.000003091 -0.000000287 8 7 -0.000001473 0.000001255 0.000000377 9 7 -0.000003609 -0.000007481 -0.000003287 10 6 0.000006233 -0.000004722 -0.000001060 11 6 0.000006431 -0.000000907 0.000000426 12 6 0.000003095 0.000000541 0.000000603 13 6 0.000000288 0.000000813 0.000000323 14 6 -0.000001129 0.000003170 0.000001090 15 6 -0.000004038 0.000003370 0.000000800 16 6 -0.000000934 0.000003189 0.000001084 17 6 -0.000000163 0.000003998 0.000001510 18 6 -0.000001098 0.000001685 0.000000587 19 6 -0.000003265 -0.000005859 -0.000002726 20 6 -0.000001656 -0.000000219 -0.000000322 21 6 -0.000000822 -0.000000046 -0.000000156 22 6 -0.000001377 -0.000001879 -0.000000895 23 6 -0.000002699 -0.000003974 -0.000001857 24 6 -0.000003441 -0.000004220 -0.000002046 25 6 -0.000002946 -0.000002358 -0.000001219 26 6 0.000000142 0.000000881 0.000000326 27 6 -0.000001291 -0.000000847 -0.000000462 28 6 -0.000001383 -0.000000726 -0.000000441 29 6 -0.000000061 0.000001024 0.000000383 30 6 0.000001367 0.000002737 0.000001245 31 6 0.000001478 0.000002592 0.000001190 32 1 0.000006596 -0.000006702 -0.000001781 33 1 0.000006893 0.000000877 0.000001200 34 1 -0.000001324 -0.000001177 -0.000000622 35 1 -0.000000125 0.000004762 0.000001825 36 1 0.000000116 0.000004858 0.000001889 37 1 0.000000151 0.000001566 0.000000630 38 1 -0.000000783 -0.000001708 -0.000000771 39 1 -0.000004443 -0.000005841 -0.000002791 40 1 -0.000003507 -0.000002527 -0.000001406 41 1 -0.000002299 -0.000002265 -0.000001159 42 1 -0.000000187 0.000001055 0.000000386 43 1 0.000002420 0.000004164 0.000001897 44 1 0.000004098 0.000002337 0.000001402 45 1 0.000003139 0.000000077 0.000000418 46 1 -0.000005062 0.000001776 0.000000065 47 1 -0.000005004 0.000005045 0.000001338 48 1 -0.000004244 0.000003506 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007481 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000016 Search for a local minimum. Step number 73 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 73 DE= -7.23D-11 DEPred=-4.25D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00234 0.00284 0.00341 0.00692 Eigenvalues --- 0.00845 0.01136 0.01351 0.01685 0.01772 Eigenvalues --- 0.01828 0.01894 0.01950 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02237 0.02240 Eigenvalues --- 0.02252 0.02257 0.02272 0.02282 0.02286 Eigenvalues --- 0.02299 0.02313 0.02316 0.02325 0.02555 Eigenvalues --- 0.02590 0.02667 0.03583 0.03830 0.04718 Eigenvalues --- 0.04833 0.04979 0.05382 0.05451 0.05598 Eigenvalues --- 0.05697 0.05949 0.05980 0.06543 0.06934 Eigenvalues --- 0.07537 0.08293 0.08467 0.09608 0.12750 Eigenvalues --- 0.14982 0.15556 0.15798 0.15898 0.15985 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16015 Eigenvalues --- 0.16027 0.16078 0.16168 0.16460 0.17095 Eigenvalues --- 0.19227 0.19476 0.20788 0.22057 0.22271 Eigenvalues --- 0.22817 0.22896 0.23114 0.23611 0.24045 Eigenvalues --- 0.24276 0.24659 0.24952 0.25001 0.25063 Eigenvalues --- 0.25245 0.25692 0.25823 0.26447 0.26471 Eigenvalues --- 0.29504 0.30043 0.30502 0.31377 0.32605 Eigenvalues --- 0.33738 0.34182 0.34843 0.34953 0.34995 Eigenvalues --- 0.35070 0.35135 0.35380 0.35848 0.35950 Eigenvalues --- 0.35988 0.36004 0.36039 0.36079 0.36179 Eigenvalues --- 0.36410 0.36494 0.36627 0.37255 0.38544 Eigenvalues --- 0.39211 0.40262 0.41487 0.42393 0.42929 Eigenvalues --- 0.43243 0.43888 0.46121 0.46333 0.46924 Eigenvalues --- 0.47111 0.47349 0.47626 0.48013 0.48342 Eigenvalues --- 0.48845 0.49481 0.50603 0.52270 0.52782 Eigenvalues --- 0.53518 0.53820 0.54535 0.55834 0.60184 Eigenvalues --- 0.63630 0.67453 1.29100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-2.44755556D-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= 2.07146916D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 0.00000 0.00000 -0.00000 -0.00000 3.13292 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D5 1.24372 -0.00000 0.00000 -0.00000 -0.00000 1.24372 D6 -0.85110 -0.00000 0.00000 -0.00000 -0.00000 -0.85110 D7 -2.93436 0.00000 0.00000 -0.00000 -0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 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D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-8.549609D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103206 6.706966 2 9 0 -1.697973 11.030848 3.033312 3 9 0 2.321156 9.169688 -0.074233 4 8 0 1.177312 8.315309 4.492344 5 7 0 1.079636 11.286672 4.980770 6 7 0 2.365439 11.070330 5.325508 7 7 0 2.158562 13.025067 4.211881 8 7 0 -0.480506 7.326293 6.511772 9 7 0 3.577036 4.014991 12.028590 10 6 0 2.968292 12.140101 4.844117 11 6 0 0.977243 12.448364 4.315572 12 6 0 0.046909 10.313802 5.240855 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258126 8.319255 4.395879 15 6 0 -1.262493 7.089577 3.487094 16 6 0 -1.427895 7.895379 5.824323 17 6 0 -2.170517 7.374881 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820719 4.525139 11.313068 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209349 6.270769 10.078599 22 6 0 0.686383 5.659859 10.934078 23 6 0 1.889801 5.153193 10.432555 24 6 0 2.181341 5.264797 9.070374 25 6 0 1.275683 5.875450 8.223207 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221340 9.171609 1.995014 28 6 0 1.317712 9.627945 0.693633 29 6 0 0.424070 10.533390 0.153382 30 6 0 -0.604299 11.000354 0.960180 31 6 0 -0.697943 10.542407 2.259040 32 1 0 4.028986 12.289459 4.960287 33 1 0 0.037476 12.824265 3.946804 34 1 0 0.991859 7.854068 5.328291 35 1 0 -2.085133 8.975072 4.125305 36 1 0 -2.727344 7.232260 8.982030 37 1 0 -1.127537 6.672586 10.482525 38 1 0 0.464522 5.577987 11.988022 39 1 0 3.110631 4.872231 8.683964 40 1 0 1.494863 5.956627 7.169160 41 1 0 1.937683 8.464728 2.381706 42 1 0 0.534560 10.864831 -0.868151 43 1 0 -1.328845 11.713569 0.596333 44 1 0 -0.907562 10.831516 5.209443 45 1 0 0.199134 9.921038 6.243299 46 1 0 -0.412071 6.452169 3.721669 47 1 0 -2.178021 6.518109 3.627607 48 1 0 -1.197657 7.387402 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849525 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382585 3.401934 5.619257 3.012822 0.000000 6 N 6.201954 4.665516 5.724649 3.113832 1.348680 7 N 7.487676 4.498756 5.767249 4.819060 2.185702 8 N 2.551101 5.225479 7.390729 2.793672 4.523562 9 N 9.328373 12.568333 13.214630 9.002578 10.430058 10 C 7.364361 5.126743 5.782068 4.237970 2.077026 11 C 6.296996 3.287906 5.641472 4.141669 1.342573 12 C 3.966823 2.903794 5.893332 2.414965 1.442444 13 C 3.993445 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752984 3.991137 5.463740 2.909569 5.033114 16 C 1.731165 4.206406 7.104380 2.955946 4.301182 17 C 1.711870 6.243459 9.474304 4.990835 5.951735 18 C 2.538386 6.275022 8.760668 4.097470 5.467117 19 C 8.171588 11.458499 12.308210 7.974237 9.425906 20 C 3.975442 7.546960 9.488465 4.771021 6.242614 21 C 4.688199 8.631942 10.857587 6.108127 7.266954 22 C 6.059624 9.846562 11.669374 6.984866 8.201070 23 C 6.749035 10.107807 11.256594 6.767033 8.246084 24 C 6.283986 9.205571 9.944423 5.592142 7.362173 25 C 4.971894 7.896567 8.988467 4.458916 6.311351 26 C 5.204105 2.363733 3.615437 2.349629 2.869892 27 C 6.352217 3.613478 2.343370 2.640426 3.661736 28 C 7.503054 4.066521 1.344068 4.021558 4.602999 29 C 7.740919 3.611721 2.347430 4.930908 4.929592 30 C 6.833820 2.344127 3.602726 4.781191 4.368382 31 C 5.531198 1.355778 4.055056 3.669359 3.334896 32 H 8.283848 6.172147 6.164094 4.913744 3.115231 33 H 6.208929 2.657555 5.894053 4.682684 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451267 35 H 2.844879 2.359778 6.090105 3.348664 4.011368 36 H 2.442370 7.132750 10.547838 6.047860 6.851382 37 H 4.410475 8.649314 11.383064 6.625190 7.512038 38 H 6.753046 10.704994 12.721847 8.011628 9.059196 39 H 7.106784 9.642671 9.787616 5.758661 7.680080 40 H 4.915169 7.283348 7.967011 3.581838 5.776750 41 H 6.501283 4.497505 2.583729 2.248396 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889391 43 H 7.269882 2.557583 4.499277 5.745250 5.020589 44 H 3.696800 2.323796 6.411204 3.345480 2.051442 45 H 3.624928 3.890336 6.706617 2.569249 2.057722 46 H 4.223806 4.805380 5.409649 2.567366 5.213726 47 H 3.538356 4.576947 6.401335 3.903326 5.931490 48 H 4.648443 3.724852 4.678742 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850200 6.688065 0.000000 9 N 9.806991 12.012264 7.606816 0.000000 10 C 1.318931 1.355931 6.152075 10.862994 0.000000 11 C 2.201372 1.318656 5.760550 11.720553 2.082946 12 C 2.440303 3.587314 3.289165 9.910104 3.468032 13 C 3.198326 4.419680 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715102 15 C 5.691050 6.889048 3.133084 10.287433 6.726726 16 C 4.971772 6.463463 1.301534 8.865646 6.189098 17 C 6.463443 8.097429 2.300813 7.744383 7.715947 18 C 5.740829 7.617392 1.376348 6.843739 7.045103 19 C 8.882437 11.095679 6.465060 1.159412 9.992835 20 C 6.220466 8.289009 2.455742 5.377784 7.515797 21 C 7.228914 9.254509 3.729600 4.819513 8.482114 22 C 7.971730 10.079759 4.867795 3.501345 9.180864 23 C 7.830752 10.036705 5.070826 2.586424 9.011697 24 C 6.911015 9.155723 4.228669 3.501574 8.108659 25 C 6.047397 8.245438 2.849238 4.820629 7.316354 26 C 3.621373 4.165715 4.409970 11.310404 4.258622 27 C 4.000787 4.543350 5.167453 11.524437 4.470031 28 C 4.963111 4.962413 6.510140 12.848776 5.124633 29 C 5.550505 5.068366 7.178638 13.908676 5.572933 30 C 5.280183 4.722968 6.658395 13.740035 5.398833 31 C 4.366490 4.258734 5.336328 12.503068 4.761988 32 H 2.094528 2.144695 6.882996 10.891830 1.077439 33 H 3.224364 2.146997 6.088929 12.467841 3.140531 34 H 3.497295 5.417269 1.961385 8.143442 4.744554 35 H 5.063416 5.866763 3.314894 10.914416 6.005930 36 H 7.351011 8.954497 3.340553 7.705683 8.581928 37 H 7.624687 9.511753 4.075888 5.620154 8.857832 38 H 8.841290 10.899411 5.825716 3.483151 10.018263 39 H 7.088791 9.347443 4.861801 3.484095 8.221108 40 H 5.505172 7.690829 2.492033 5.632002 6.768469 41 H 3.954505 4.918844 4.919463 10.749419 4.542465 42 H 6.461869 5.754192 8.247113 14.916530 6.338720 43 H 6.035445 5.191746 7.413521 14.629842 6.057309 44 H 3.283754 3.899733 3.763645 10.633786 4.107080 45 H 2.618413 4.195357 2.695680 8.930912 3.814471 46 H 5.622657 7.074705 2.924628 9.531933 6.711134 47 H 6.651963 7.841418 3.442836 10.486314 7.718240 48 H 5.879926 6.795552 4.132807 11.228145 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503811 1.499647 2.477763 17 C 7.054192 4.644492 4.772231 3.903890 4.682949 18 C 6.703037 4.263516 4.238402 3.656515 4.326018 19 C 10.730371 8.835973 8.881196 8.881430 9.192108 20 C 7.544415 5.242687 5.249833 4.912716 5.438187 21 C 8.531305 6.309957 6.508864 6.131030 6.725139 22 C 9.485411 7.381118 7.567843 7.321307 7.829418 23 C 9.563984 7.548635 7.585053 7.508319 7.869307 24 C 8.698370 6.686813 6.541431 6.558243 6.809026 25 C 7.652574 5.486646 5.287240 5.200078 5.508831 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022648 3.635846 2.525830 3.555055 3.567995 28 C 4.603165 4.771013 3.793503 4.696194 4.572110 29 C 4.614862 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266228 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702336 4.709073 5.898126 34 H 4.704612 2.636450 1.919521 2.479562 3.009412 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918809 5.584691 5.821974 4.936895 5.688626 37 H 8.707527 6.489444 6.815458 6.306808 7.009148 38 H 10.311715 8.253884 8.534799 8.253647 8.805297 39 H 9.001777 7.131065 6.870055 7.025360 7.144809 40 H 7.110102 4.979950 4.552465 4.566404 4.737531 41 H 4.531185 3.894718 2.722396 3.780377 3.654319 42 H 5.438247 6.153161 5.413612 6.115856 6.037392 43 H 4.437421 5.042186 4.676268 5.095383 5.453641 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183629 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534412 7.363122 28 C 6.071583 8.466920 7.874918 11.877292 8.739321 29 C 6.522917 8.911638 8.507864 12.898899 9.517923 30 C 5.829157 8.135068 7.910535 12.682328 9.047119 31 C 4.500092 6.782011 6.560213 11.426457 7.714712 32 H 7.059182 8.501266 7.732626 10.104573 8.038573 33 H 5.474149 7.182668 7.017647 11.440445 8.010797 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677025 4.580287 2.144395 41 H 4.847977 7.102670 6.268740 9.801497 6.920576 42 H 7.580111 9.971400 9.579872 13.921218 10.586377 43 H 6.474586 8.684624 8.601608 13.555104 9.809004 44 H 3.044622 4.662545 4.599608 9.535445 5.744034 45 H 2.631741 3.929809 3.455185 7.854361 4.314529 46 H 2.745161 4.782417 4.140491 8.473118 5.014407 47 H 2.699096 4.526521 4.395806 9.382198 5.560863 48 H 3.427877 5.713625 5.374979 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053882 8.999618 7.885112 6.674509 27 C 8.706670 9.619014 9.369451 8.139134 7.046844 28 C 10.083656 11.000499 10.733001 9.484339 8.412935 29 C 10.820402 11.833998 11.694285 10.505180 9.356481 30 C 10.279617 11.387071 11.407705 10.316571 9.085733 31 C 8.923627 10.050468 10.126520 9.085027 7.826045 32 H 8.965781 9.529468 9.243815 8.345805 7.704987 33 H 8.978204 10.028549 10.214766 9.380441 8.252685 34 H 5.149287 6.027662 5.844189 4.703443 3.517957 35 H 6.802465 8.064200 8.377845 7.511501 6.139670 36 H 2.909850 4.235146 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286457 9.087140 8.705443 7.418707 6.423842 42 H 11.894963 12.899898 12.734420 11.525907 10.396922 43 H 10.990483 12.148149 12.253551 11.212379 9.951704 44 H 6.707950 7.877699 8.206675 7.445567 6.197736 45 H 5.310447 6.355978 6.568148 5.796729 4.630958 46 H 6.362748 7.338474 7.212625 6.061706 4.842000 47 H 6.749232 7.894676 8.044718 7.085092 5.784516 48 H 7.780708 8.868334 8.852748 7.736719 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138754 5.137773 5.713055 6.259835 6.255396 33 H 3.393769 4.307309 4.736938 4.448326 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256608 9.528867 9.938505 9.113503 37 H 8.326223 9.154244 10.513600 11.135730 10.472746 38 H 10.034498 10.646460 12.028853 12.830290 12.335223 39 H 8.101126 8.172890 9.469781 10.584761 10.536196 40 H 5.845713 6.097763 7.445966 8.444792 8.270254 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360046 3.611747 4.716640 5.485268 5.324355 47 H 3.995959 4.611083 5.522629 5.913003 5.448146 48 H 2.664147 3.038889 3.795303 4.214922 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388159 5.246162 0.000000 35 H 2.804243 7.004627 4.399274 3.488797 0.000000 36 H 7.763642 9.348672 8.016748 5.250612 5.199770 37 H 9.098669 9.414568 9.050749 5.696830 6.828813 38 H 10.984074 10.350764 10.832918 7.057665 8.936624 39 H 9.377408 8.350114 9.752938 4.963978 8.038074 40 H 7.067323 7.169774 7.724766 2.691114 5.585019 41 H 3.358320 5.064701 5.006583 3.154339 4.414027 42 H 3.376735 6.943433 5.222094 6.904325 5.947149 43 H 2.129379 6.934126 3.784988 6.532446 4.530450 44 H 2.971936 5.153366 2.541339 3.533713 2.451206 45 H 4.131001 4.682232 3.705233 2.395416 3.255553 46 H 4.353280 7.438488 6.391899 2.552954 3.054030 47 H 4.500954 8.579711 6.691630 3.837350 2.508586 48 H 3.199576 7.595335 5.774868 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263648 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844807 10.138283 7.348490 5.422765 42 H 10.993710 12.213735 13.900964 11.566775 9.466310 43 H 9.610299 11.099047 13.062623 11.485758 9.182471 44 H 5.522559 6.719411 8.685120 7.983185 5.777256 45 H 4.826432 5.503048 7.206550 6.318552 4.272316 46 H 5.800037 6.802180 8.358541 6.287289 3.970788 47 H 5.429697 6.936662 8.818355 7.499700 5.133024 48 H 6.718216 8.072421 9.857030 7.990497 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371533 6.436935 6.187934 4.651630 4.331886 47 H 4.720234 6.816446 6.074746 4.766734 4.906387 48 H 3.315816 5.104017 4.705302 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470231740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071711500 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 924. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 924. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000102 0.000005686 0.000002225 2 9 0.000002882 0.000004292 0.000002024 3 9 -0.000002766 -0.000002411 -0.000001246 4 8 -0.000001054 -0.000001338 -0.000000654 5 7 0.000004725 -0.000001278 0.000000113 6 7 0.000004609 -0.000003683 -0.000000857 7 7 0.000007412 -0.000003073 -0.000000316 8 7 -0.000001433 0.000001279 0.000000265 9 7 -0.000003600 -0.000007480 -0.000003287 10 6 0.000006220 -0.000004738 -0.000001036 11 6 0.000006460 -0.000000940 0.000000398 12 6 0.000003179 0.000000589 0.000000624 13 6 0.000000219 0.000000760 0.000000359 14 6 -0.000001134 0.000003175 0.000001076 15 6 -0.000004051 0.000003381 0.000000803 16 6 -0.000000873 0.000003166 0.000001139 17 6 -0.000000299 0.000004046 0.000001549 18 6 -0.000001109 0.000001727 0.000000478 19 6 -0.000003387 -0.000005781 -0.000002830 20 6 -0.000001629 -0.000000248 -0.000000301 21 6 -0.000000879 -0.000000047 -0.000000055 22 6 -0.000001292 -0.000001939 -0.000000914 23 6 -0.000002597 -0.000004035 -0.000001817 24 6 -0.000003444 -0.000004225 -0.000001923 25 6 -0.000002864 -0.000002374 -0.000001273 26 6 0.000000183 0.000000820 0.000000374 27 6 -0.000001252 -0.000000865 -0.000000507 28 6 -0.000001336 -0.000000744 -0.000000485 29 6 -0.000000070 0.000001018 0.000000408 30 6 0.000001360 0.000002752 0.000001205 31 6 0.000001417 0.000002656 0.000001162 32 1 0.000006588 -0.000006701 -0.000001775 33 1 0.000006840 0.000000898 0.000001164 34 1 -0.000001337 -0.000001183 -0.000000619 35 1 -0.000000113 0.000004761 0.000001818 36 1 0.000000116 0.000004850 0.000001889 37 1 0.000000147 0.000001563 0.000000618 38 1 -0.000000803 -0.000001707 -0.000000773 39 1 -0.000004459 -0.000005821 -0.000002800 40 1 -0.000003521 -0.000002509 -0.000001412 41 1 -0.000002296 -0.000002265 -0.000001147 42 1 -0.000000184 0.000001053 0.000000385 43 1 0.000002427 0.000004156 0.000001904 44 1 0.000004064 0.000002361 0.000001409 45 1 0.000003126 0.000000066 0.000000404 46 1 -0.000005052 0.000001767 0.000000067 47 1 -0.000004999 0.000005053 0.000001340 48 1 -0.000004242 0.000003507 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000026 Search for a local minimum. Step number 74 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 74 Trust test= 0.00D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00215 0.00233 0.00296 0.00339 0.00688 Eigenvalues --- 0.00844 0.01133 0.01344 0.01686 0.01771 Eigenvalues --- 0.01826 0.01890 0.01950 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02229 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02298 0.02313 0.02315 0.02325 0.02559 Eigenvalues --- 0.02592 0.02662 0.03584 0.03841 0.04719 Eigenvalues --- 0.04837 0.04973 0.05377 0.05449 0.05598 Eigenvalues --- 0.05697 0.05937 0.05972 0.06551 0.06926 Eigenvalues --- 0.07545 0.08316 0.08464 0.09606 0.12756 Eigenvalues --- 0.14998 0.15564 0.15812 0.15893 0.15985 Eigenvalues --- 0.16000 0.16002 0.16002 0.16006 0.16019 Eigenvalues --- 0.16027 0.16079 0.16167 0.16478 0.17113 Eigenvalues --- 0.19228 0.19480 0.20739 0.22056 0.22245 Eigenvalues --- 0.22830 0.22880 0.23128 0.23613 0.24026 Eigenvalues --- 0.24248 0.24648 0.24954 0.25002 0.25047 Eigenvalues --- 0.25235 0.25677 0.25832 0.26465 0.26482 Eigenvalues --- 0.29529 0.30048 0.30508 0.31367 0.32606 Eigenvalues --- 0.33747 0.34160 0.34845 0.34956 0.34996 Eigenvalues --- 0.35073 0.35142 0.35383 0.35849 0.35950 Eigenvalues --- 0.35988 0.36004 0.36038 0.36081 0.36180 Eigenvalues --- 0.36409 0.36493 0.36619 0.37252 0.38533 Eigenvalues --- 0.39181 0.40264 0.41492 0.42392 0.42924 Eigenvalues --- 0.43237 0.43890 0.46123 0.46329 0.46926 Eigenvalues --- 0.47131 0.47350 0.47628 0.47993 0.48350 Eigenvalues --- 0.48843 0.49499 0.50601 0.52228 0.52791 Eigenvalues --- 0.53509 0.53808 0.54544 0.55800 0.60179 Eigenvalues --- 0.63626 0.67389 1.29120 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-1.14464169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14552113D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001672 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 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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 0.000017 0.000004 NO Predicted change in Energy=-4.983949D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103201 6.706967 2 9 0 -1.697976 11.030852 3.033309 3 9 0 2.321148 9.169677 -0.074235 4 8 0 1.177309 8.315313 4.492345 5 7 0 1.079642 11.286672 4.980771 6 7 0 2.365440 11.070328 5.325526 7 7 0 2.158585 13.025054 4.211875 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577042 4.014996 12.028587 10 6 0 2.968303 12.140092 4.844131 11 6 0 0.977261 12.448358 4.315558 12 6 0 0.046908 10.313809 5.240853 13 6 0 0.063480 9.133613 4.239506 14 6 0 -1.258129 8.319261 4.395883 15 6 0 -1.262499 7.089584 3.487097 16 6 0 -1.427897 7.895384 5.824326 17 6 0 -2.170520 7.374875 8.072299 18 6 0 -0.877201 7.027848 7.795478 19 6 0 2.820724 4.525143 11.313066 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209360 6.270745 10.078595 22 6 0 0.686374 5.659836 10.934073 23 6 0 1.889805 5.153195 10.432555 24 6 0 2.181355 5.264825 9.070377 25 6 0 1.275695 5.875476 8.223212 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221335 9.171606 1.995013 28 6 0 1.317705 9.627938 0.693631 29 6 0 0.424063 10.533382 0.153378 30 6 0 -0.604304 11.000350 0.960176 31 6 0 -0.697946 10.542407 2.259037 32 1 0 4.028996 12.289446 4.960312 33 1 0 0.037501 12.824258 3.946775 34 1 0 0.991856 7.854074 5.328294 35 1 0 -2.085136 8.975079 4.125310 36 1 0 -2.727348 7.232249 8.982029 37 1 0 -1.127558 6.672540 10.482520 38 1 0 0.464504 5.577943 11.988013 39 1 0 3.110655 4.872280 8.683970 40 1 0 1.494884 5.956673 7.169168 41 1 0 1.937677 8.464726 2.381707 42 1 0 0.534553 10.864819 -0.868156 43 1 0 -1.328850 11.713564 0.596327 44 1 0 -0.907561 10.831528 5.209437 45 1 0 0.199127 9.921046 6.243299 46 1 0 -0.412076 6.452176 3.721668 47 1 0 -2.178026 6.518115 3.627614 48 1 0 -1.197668 7.387409 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784554 0.000000 5 N 5.382595 3.401942 5.619260 3.012817 0.000000 6 N 6.201956 4.665529 5.724671 3.113832 1.348680 7 N 7.487691 4.498769 5.767244 4.819048 2.185702 8 N 2.551101 5.225481 7.390726 2.793670 4.523559 9 N 9.328374 12.568336 13.214625 9.002577 10.430052 10 C 7.364368 5.126758 5.782085 4.237964 2.077026 11 C 6.297014 3.287914 5.641459 4.141657 1.342573 12 C 3.966832 2.903794 5.893333 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752979 3.991135 5.463735 2.909571 5.033114 16 C 1.731166 4.206409 7.104378 2.955945 4.301183 17 C 1.711870 6.243467 9.474302 4.990837 5.951744 18 C 2.538386 6.275027 8.760665 4.097471 5.467119 19 C 8.171588 11.458502 12.308205 7.974236 9.425901 20 C 3.975442 7.546964 9.488462 4.771021 6.242614 21 C 4.688199 8.631955 10.857589 6.108134 7.266971 22 C 6.059624 9.846573 11.669375 6.984872 8.201083 23 C 6.749036 10.107811 11.256590 6.767032 8.246081 24 C 6.283986 9.205567 9.944413 5.592134 7.362153 25 C 4.971895 7.896563 8.988457 4.458907 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021557 4.603003 29 C 7.740921 3.611721 2.347430 4.930907 4.929599 30 C 6.833824 2.344127 3.602726 4.781191 4.368391 31 C 5.531204 1.355778 4.055056 3.669359 3.334904 32 H 8.283851 6.172164 6.164120 4.913740 3.115231 33 H 6.208954 2.657556 5.894025 4.682669 2.125883 34 H 4.138773 4.753321 5.717092 0.972596 3.451261 35 H 2.844880 2.359779 6.090105 3.348665 4.011370 36 H 2.442369 7.132759 10.547836 6.047862 6.851392 37 H 4.410475 8.649335 11.383072 6.625202 7.512069 38 H 6.753046 10.705011 12.721852 8.011637 9.059218 39 H 7.106784 9.642661 9.787600 5.758648 7.680047 40 H 4.915171 7.283336 7.966994 3.581818 5.776712 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764868 4.498131 2.587613 5.970602 5.889399 43 H 7.269888 2.557583 4.499277 5.745250 5.020599 44 H 3.696818 2.323794 6.411201 3.345480 2.051443 45 H 3.624932 3.890335 6.706621 2.569251 2.057721 46 H 4.223803 4.805377 5.409640 2.567366 5.213723 47 H 3.538347 4.576947 6.401331 3.903327 5.931490 48 H 4.648438 3.724847 4.678740 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688060 0.000000 9 N 9.806973 12.012250 7.606816 0.000000 10 C 1.318931 1.355931 6.152066 10.862972 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587314 3.289167 9.910107 3.468032 13 C 3.198331 4.419677 2.953897 9.960680 4.224036 14 C 4.643583 5.818272 2.463264 10.008184 5.715104 15 C 5.691054 6.889044 3.133085 10.287434 6.726728 16 C 4.971768 6.463464 1.301534 8.865646 6.189095 17 C 6.463441 8.097441 2.300813 7.744383 7.715949 18 C 5.740821 7.617394 1.376349 6.843739 7.045097 19 C 8.882419 11.095667 6.465060 1.159412 9.992815 20 C 6.220455 8.289007 2.455742 5.377784 7.515786 21 C 7.228918 9.254527 3.729602 4.819513 8.482122 22 C 7.971731 10.079772 4.867796 3.501345 9.180867 23 C 7.830736 10.036696 5.070826 2.586423 9.011679 24 C 6.910981 9.155693 4.228668 3.501574 8.108621 25 C 6.047364 8.245410 2.849237 4.820629 7.316318 26 C 3.621388 4.165714 4.409970 11.310403 4.258633 27 C 4.000805 4.543344 5.167451 11.524434 4.470042 28 C 4.963134 4.962411 6.510138 12.848772 5.124651 29 C 5.550529 5.068372 7.178637 13.908674 5.572956 30 C 5.280205 4.722979 6.658394 13.740035 5.398855 31 C 4.366508 4.258742 5.336328 12.503068 4.762005 32 H 2.094528 2.144695 6.882984 10.891799 1.077439 33 H 3.224364 2.146997 6.088932 12.467844 3.140531 34 H 3.497289 5.417258 1.961384 8.143441 4.744545 35 H 5.063419 5.866767 3.314894 10.914416 6.005935 36 H 7.351010 8.954512 3.340553 7.705684 8.581932 37 H 7.624706 9.511790 4.075892 5.620153 8.857856 38 H 8.841300 10.899436 5.825718 3.483151 10.018276 39 H 7.088745 9.347396 4.861799 3.484094 8.221054 40 H 5.505121 7.690780 2.492030 5.632001 6.768415 41 H 3.954519 4.918833 4.919460 10.749415 4.542471 42 H 6.461895 5.754199 8.247111 14.916528 6.338745 43 H 6.035466 5.191762 7.413521 14.629843 6.057333 44 H 3.283753 3.899735 3.763653 10.633794 4.107080 45 H 2.618409 4.195357 2.695679 8.930918 3.814468 46 H 5.622658 7.074696 2.924632 9.531936 6.711130 47 H 6.651965 7.841417 3.442836 10.486313 7.718241 48 H 5.879936 6.795550 4.132810 11.228148 6.761136 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644503 4.772234 3.903890 4.682945 18 C 6.703044 4.263523 4.238404 3.656516 4.326017 19 C 10.730368 8.835976 8.881196 8.881430 9.192109 20 C 7.544419 5.242693 5.249834 4.912717 5.438187 21 C 8.531329 6.309975 6.508873 6.131033 6.725136 22 C 9.485430 7.381134 7.567850 7.321309 7.829415 23 C 9.563983 7.548640 7.585054 7.508320 7.869308 24 C 8.698350 6.686805 6.541425 6.558242 6.809031 25 C 7.652554 5.486636 5.287233 5.200077 5.508836 26 C 3.289611 2.527682 1.516853 2.516190 3.004267 27 C 4.022636 3.635847 2.525830 3.555054 3.567991 28 C 4.603154 4.771014 3.793503 4.696193 4.572105 29 C 4.614857 5.106159 4.334260 5.072568 5.081134 30 C 3.982043 4.384018 3.832055 4.406791 4.702408 31 C 3.266228 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118999 6.635861 7.563653 33 H 1.077243 2.824373 3.702327 4.709072 5.898118 34 H 4.704603 2.636450 1.919521 2.479562 3.009414 35 H 4.634451 2.753588 2.157481 1.089609 2.153866 36 H 7.918830 5.584702 5.821978 4.936895 5.688621 37 H 8.707568 6.489474 6.815473 6.306813 7.009142 38 H 10.311745 8.253907 8.534810 8.253650 8.805293 39 H 9.001741 7.131047 6.870044 7.025358 7.144817 40 H 7.110063 4.979927 4.552449 4.566401 4.737542 41 H 4.531170 3.894719 2.722396 3.780376 3.654317 42 H 5.438242 6.153162 5.413612 6.115855 6.037386 43 H 4.437426 5.042187 4.676268 5.095382 5.453636 44 H 2.639263 1.086292 2.183255 2.663880 4.134560 45 H 3.272458 1.087350 2.157229 2.846447 4.213096 46 H 6.183620 4.175021 2.772078 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818357 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015043 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140542 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734839 27 C 4.828127 7.187929 6.530310 10.534409 7.363121 28 C 6.071581 8.466920 7.874917 11.877289 8.739320 29 C 6.522916 8.911640 8.507864 12.898898 9.517923 30 C 5.829157 8.135072 7.910538 12.682329 9.047121 31 C 4.500093 6.782016 6.560216 11.426458 7.714715 32 H 7.059177 8.501263 7.732616 10.104543 8.038556 33 H 5.474157 7.182693 7.017661 11.440450 8.010808 34 H 2.470417 4.214240 3.203596 7.088303 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718494 2.721968 4.570563 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756308 4.032633 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268738 9.801493 6.920573 42 H 7.580110 9.971402 9.579873 13.921216 10.586377 43 H 6.474588 8.684629 8.601611 13.555105 9.809007 44 H 3.044632 4.662563 4.599621 9.535454 5.744046 45 H 2.631740 3.929816 3.455190 7.854367 4.314535 46 H 2.745161 4.782414 4.140492 8.473121 5.014409 47 H 2.699094 4.526513 4.395802 9.382197 5.560861 48 H 3.427876 5.713621 5.374978 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885105 6.674501 27 C 8.706675 9.619018 9.369449 8.139125 7.046835 28 C 10.083661 11.000503 10.732998 9.484330 8.412925 29 C 10.820408 11.834004 11.694284 10.505172 9.356472 30 C 10.279627 11.387079 11.407706 10.316565 9.085726 31 C 8.923637 10.050477 10.126522 9.085021 7.826038 32 H 8.965782 9.529463 9.243789 8.345760 7.704945 33 H 8.978235 10.028575 10.214772 9.380429 8.252673 34 H 5.149293 6.027667 5.844188 4.703436 3.517949 35 H 6.802468 8.064203 8.377845 7.511500 6.139668 36 H 2.909848 4.235146 5.267314 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286460 9.087141 8.705440 7.418697 6.423832 42 H 11.894969 12.899904 12.734419 11.525899 10.396913 43 H 10.990494 12.148158 12.253553 11.212373 9.951698 44 H 6.707975 7.877721 8.206685 7.445565 6.197733 45 H 5.310467 6.355996 6.568154 5.796723 4.630949 46 H 6.362746 7.338473 7.212628 6.061714 4.842009 47 H 6.749222 7.894668 8.044717 7.085098 5.784522 48 H 7.780707 8.868333 8.852750 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138769 5.137790 5.713081 6.259866 6.255424 33 H 3.393751 4.307285 4.736912 4.448304 3.557855 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234991 8.256609 9.528867 9.938508 9.113508 37 H 8.326238 9.154255 10.513611 11.135744 10.472763 38 H 10.034509 10.646467 12.028860 12.830300 12.335236 39 H 8.101113 8.172875 9.469766 10.584746 10.536183 40 H 5.845697 6.097746 7.445949 8.444776 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263412 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360041 3.611740 4.716631 5.485259 5.324347 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038889 3.795299 4.214916 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717781 0.000000 33 H 2.931926 4.152748 0.000000 34 H 4.416209 5.388149 5.246153 0.000000 35 H 2.804244 7.004632 4.399277 3.488797 0.000000 36 H 7.763648 9.348669 8.016778 5.250612 5.199770 37 H 9.098686 9.414587 9.050798 5.696840 6.828818 38 H 10.984087 10.350771 10.832955 7.057673 8.936627 39 H 9.377396 8.350050 9.752910 4.963967 8.038071 40 H 7.067309 7.169713 7.724734 2.691094 5.585015 41 H 3.358320 5.064712 5.006559 3.154338 4.414027 42 H 3.376735 6.943467 5.222071 6.904325 5.947150 43 H 2.129379 6.934156 3.784978 6.532446 4.530451 44 H 2.971933 5.153366 2.541344 3.533715 2.451207 45 H 4.131001 4.682229 3.705238 2.395418 3.255547 46 H 4.353274 7.438486 6.391887 2.552957 3.054030 47 H 4.500952 8.579713 6.691627 3.837350 2.508586 48 H 3.199571 7.595345 5.774855 3.652639 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844815 10.138288 7.348474 5.422747 42 H 10.993712 12.213748 13.900973 11.566761 9.466294 43 H 9.610306 11.099065 13.062637 11.485746 9.182457 44 H 5.522579 6.719448 8.685149 7.983175 5.777240 45 H 4.826440 5.503079 7.206574 6.318537 4.272292 46 H 5.800034 6.802175 8.358537 6.287300 3.970803 47 H 5.429687 6.936647 8.818343 7.499711 5.133040 48 H 6.718211 8.072417 9.857028 7.990505 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715534 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371526 6.436926 6.187927 4.651633 4.331887 47 H 4.720232 6.816442 6.074743 4.766737 4.906384 48 H 3.315818 5.104011 4.705294 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6467222644 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068702470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000016 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2001. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 921 628. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2001. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2367 627. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000117 0.000005701 0.000002209 2 9 0.000002884 0.000004315 0.000002013 3 9 -0.000002763 -0.000002406 -0.000001262 4 8 -0.000001133 -0.000001314 -0.000000601 5 7 0.000004804 -0.000001351 0.000000129 6 7 0.000004606 -0.000003734 -0.000000939 7 7 0.000007462 -0.000003093 -0.000000206 8 7 -0.000001487 0.000001274 0.000000322 9 7 -0.000003727 -0.000007392 -0.000003395 10 6 0.000006191 -0.000004706 -0.000001111 11 6 0.000006429 -0.000000828 0.000000449 12 6 0.000003118 0.000000548 0.000000574 13 6 0.000000350 0.000000769 0.000000339 14 6 -0.000001150 0.000003168 0.000001119 15 6 -0.000004042 0.000003408 0.000000848 16 6 -0.000000892 0.000003104 0.000001105 17 6 -0.000000290 0.000004025 0.000001531 18 6 -0.000001089 0.000001712 0.000000467 19 6 -0.000002952 -0.000006084 -0.000002427 20 6 -0.000001606 -0.000000250 -0.000000246 21 6 -0.000000894 -0.000000020 -0.000000159 22 6 -0.000001476 -0.000001809 -0.000000883 23 6 -0.000002754 -0.000003934 -0.000001910 24 6 -0.000003462 -0.000004207 -0.000002185 25 6 -0.000002930 -0.000002349 -0.000001295 26 6 0.000000140 0.000000873 0.000000350 27 6 -0.000001232 -0.000000871 -0.000000526 28 6 -0.000001360 -0.000000743 -0.000000438 29 6 -0.000000059 0.000001034 0.000000381 30 6 0.000001405 0.000002729 0.000001189 31 6 0.000001427 0.000002637 0.000001192 32 1 0.000006571 -0.000006696 -0.000001795 33 1 0.000006810 0.000000878 0.000001177 34 1 -0.000001317 -0.000001171 -0.000000635 35 1 -0.000000127 0.000004776 0.000001817 36 1 0.000000142 0.000004857 0.000001889 37 1 0.000000175 0.000001592 0.000000626 38 1 -0.000000772 -0.000001701 -0.000000716 39 1 -0.000004415 -0.000005872 -0.000002794 40 1 -0.000003530 -0.000002540 -0.000001383 41 1 -0.000002305 -0.000002256 -0.000001152 42 1 -0.000000185 0.000001054 0.000000395 43 1 0.000002415 0.000004165 0.000001908 44 1 0.000004059 0.000002331 0.000001384 45 1 0.000003148 0.000000076 0.000000423 46 1 -0.000005062 0.000001765 0.000000063 47 1 -0.000005005 0.000005032 0.000001329 48 1 -0.000004238 0.000003501 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000043 Search for a local minimum. Step number 75 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 75 DE= -1.18D-11 DEPred=-4.98D-12 R= 2.37D+00 Trust test= 2.37D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00189 0.00240 0.00282 0.00343 0.00695 Eigenvalues --- 0.00842 0.01134 0.01346 0.01687 0.01774 Eigenvalues --- 0.01830 0.01896 0.01953 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02230 0.02237 0.02241 Eigenvalues --- 0.02253 0.02257 0.02272 0.02282 0.02287 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02554 Eigenvalues --- 0.02591 0.02683 0.03582 0.03850 0.04721 Eigenvalues --- 0.04840 0.04986 0.05381 0.05456 0.05599 Eigenvalues --- 0.05697 0.05951 0.06012 0.06552 0.06996 Eigenvalues --- 0.07547 0.08313 0.08474 0.09612 0.12759 Eigenvalues --- 0.14989 0.15578 0.15795 0.15897 0.15984 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16017 Eigenvalues --- 0.16026 0.16078 0.16168 0.16473 0.17103 Eigenvalues --- 0.19255 0.19478 0.20753 0.22058 0.22268 Eigenvalues --- 0.22832 0.22906 0.23129 0.23613 0.24040 Eigenvalues --- 0.24272 0.24656 0.24951 0.25002 0.25065 Eigenvalues --- 0.25244 0.25673 0.25829 0.26458 0.26499 Eigenvalues --- 0.29534 0.30045 0.30519 0.31385 0.32612 Eigenvalues --- 0.33738 0.34167 0.34846 0.34957 0.34998 Eigenvalues --- 0.35071 0.35139 0.35384 0.35848 0.35950 Eigenvalues --- 0.35988 0.36006 0.36041 0.36079 0.36183 Eigenvalues --- 0.36408 0.36494 0.36623 0.37254 0.38556 Eigenvalues --- 0.39181 0.40273 0.41540 0.42391 0.42930 Eigenvalues --- 0.43247 0.43911 0.46118 0.46322 0.46935 Eigenvalues --- 0.47142 0.47358 0.47626 0.48001 0.48346 Eigenvalues --- 0.48843 0.49498 0.50624 0.52259 0.52806 Eigenvalues --- 0.53526 0.53814 0.54548 0.55822 0.60185 Eigenvalues --- 0.63662 0.67449 1.29164 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.85974019D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.89104093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 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-0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000037 0.000004 NO Predicted change in Energy=-2.212463D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103204 6.706961 2 9 0 -1.697968 11.030845 3.033320 3 9 0 2.321165 9.169703 -0.074232 4 8 0 1.177314 8.315296 4.492339 5 7 0 1.079632 11.286667 4.980768 6 7 0 2.365444 11.070323 5.325472 7 7 0 2.158534 13.025082 4.211890 8 7 0 -0.480507 7.326284 6.511767 9 7 0 3.577031 4.014999 12.028599 10 6 0 2.968282 12.140106 4.844089 11 6 0 0.977219 12.448373 4.315596 12 6 0 0.046915 10.313789 5.240858 13 6 0 0.063487 9.133599 4.239504 14 6 0 -1.258124 8.319247 4.395875 15 6 0 -1.262491 7.089571 3.487087 16 6 0 -1.427895 7.895370 5.824317 17 6 0 -2.170517 7.374881 8.072295 18 6 0 -0.877200 7.027844 7.795474 19 6 0 2.820716 4.525144 11.313075 20 6 0 0.069099 6.385310 8.712487 21 6 0 -0.209339 6.270796 10.078603 22 6 0 0.686392 5.659888 10.934084 23 6 0 1.889798 5.153195 10.432559 24 6 0 2.181327 5.264771 9.070373 25 6 0 1.275670 5.875423 8.223204 26 6 0 0.192763 9.629651 2.811897 27 6 0 1.221346 9.171611 1.995013 28 6 0 1.317720 9.627956 0.693636 29 6 0 0.424079 10.533405 0.153390 30 6 0 -0.604290 11.000364 0.960189 31 6 0 -0.697936 10.542409 2.259046 32 1 0 4.028978 12.289465 4.960238 33 1 0 0.037443 12.824276 3.946855 34 1 0 0.991861 7.854055 5.328287 35 1 0 -2.085129 8.975066 4.125300 36 1 0 -2.727343 7.232263 8.982028 37 1 0 -1.127517 6.672636 10.482530 38 1 0 0.464540 5.578038 11.988031 39 1 0 3.110607 4.872185 8.683962 40 1 0 1.494841 5.956579 7.169154 41 1 0 1.937688 8.464728 2.381702 42 1 0 0.534572 10.864852 -0.868141 43 1 0 -1.328835 11.713582 0.596345 44 1 0 -0.907561 10.831497 5.209455 45 1 0 0.199148 9.921022 6.243300 46 1 0 -0.412072 6.452160 3.721664 47 1 0 -2.178022 6.518105 3.627596 48 1 0 -1.197650 7.387397 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849516 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647044 4.215471 4.784556 0.000000 5 N 5.382579 3.401921 5.619249 3.012831 0.000000 6 N 6.201961 4.665494 5.724607 3.113830 1.348680 7 N 7.487663 4.498735 5.767255 4.819081 2.185702 8 N 2.551101 5.225475 7.390734 2.793672 4.523564 9 N 9.328373 12.568324 13.214639 9.002578 10.430056 10 C 7.364362 5.126717 5.782036 4.237980 2.077026 11 C 6.296977 3.287893 5.641494 4.141691 1.342573 12 C 3.966816 2.903793 5.893329 2.414965 1.442444 13 C 3.993443 2.856072 4.868955 1.405046 2.493537 14 C 2.844646 3.066396 5.789338 2.437351 3.822668 15 C 3.752987 3.991139 5.463747 2.909567 5.033114 16 C 1.731166 4.206401 7.104383 2.955946 4.301182 17 C 1.711870 6.243449 9.474307 4.990835 5.951729 18 C 2.538386 6.275014 8.760672 4.097470 5.467114 19 C 8.171588 11.458490 12.308218 7.974237 9.425904 20 C 3.975442 7.546951 9.488471 4.771020 6.242612 21 C 4.688198 8.631923 10.857586 6.108120 7.266934 22 C 6.059624 9.846544 11.669374 6.984860 8.201051 23 C 6.749035 10.107798 11.256601 6.767032 8.246082 24 C 6.283985 9.205572 9.944438 5.592149 7.362189 25 C 4.971894 7.896569 8.988481 4.458924 6.311369 26 C 5.204102 2.363733 3.615437 2.349630 2.869885 27 C 6.352218 3.613479 2.343370 2.640426 3.661731 28 C 7.503055 4.066521 1.344068 4.021559 4.602989 29 C 7.740917 3.611721 2.347430 4.930908 4.929578 30 C 6.833816 2.344127 3.602726 4.781192 4.368366 31 C 5.531194 1.355778 4.055056 3.669359 3.334883 32 H 8.283854 6.172118 6.164042 4.913750 3.115231 33 H 6.208898 2.657554 5.894102 4.682709 2.125883 34 H 4.138774 4.753320 5.717096 0.972596 3.451275 35 H 2.844879 2.359776 6.090105 3.348664 4.011364 36 H 2.442370 7.132739 10.547841 6.047859 6.851374 37 H 4.410474 8.649286 11.383057 6.625176 7.512002 38 H 6.753046 10.704971 12.721844 8.011618 9.059168 39 H 7.106783 9.642678 9.787637 5.758674 7.680109 40 H 4.915168 7.283360 7.967033 3.581858 5.776787 41 H 6.501285 4.497506 2.583729 2.248397 3.931252 42 H 8.764864 4.498131 2.587612 5.970603 5.889377 43 H 7.269877 2.557583 4.499277 5.745251 5.020571 44 H 3.696781 2.323800 6.411207 3.345479 2.051442 45 H 3.624932 3.890338 6.706612 2.569246 2.057723 46 H 4.223807 4.805383 5.409663 2.567365 5.213730 47 H 3.538362 4.576947 6.401342 3.903326 5.931489 48 H 4.648447 3.724856 4.678747 3.271829 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850212 6.688070 0.000000 9 N 9.807010 12.012272 7.606816 0.000000 10 C 1.318931 1.355931 6.152087 10.863017 0.000000 11 C 2.201372 1.318656 5.760549 11.720548 2.082946 12 C 2.440304 3.587315 3.289159 9.910091 3.468032 13 C 3.198317 4.419686 2.953896 9.960676 4.224031 14 C 4.643578 5.818272 2.463263 10.008185 5.715100 15 C 5.691042 6.889053 3.133085 10.287438 6.726723 16 C 4.971780 6.463462 1.301534 8.865646 6.189104 17 C 6.463456 8.097419 2.300813 7.744382 7.715953 18 C 5.740844 7.617390 1.376348 6.843739 7.045114 19 C 8.882456 11.095687 6.465061 1.159412 9.992857 20 C 6.220483 8.289010 2.455742 5.377784 7.515813 21 C 7.228915 9.254487 3.729598 4.819513 8.482111 22 C 7.971734 10.079741 4.867793 3.501345 9.180865 23 C 7.830771 10.036710 5.070826 2.586424 9.011717 24 C 6.911050 9.155752 4.228671 3.501574 8.108699 25 C 6.047433 8.245467 2.849241 4.820630 7.316393 26 C 3.621345 4.165716 4.409970 11.310402 4.258603 27 C 4.000753 4.543358 5.167456 11.524441 4.470009 28 C 4.963069 4.962413 6.510143 12.848780 5.124599 29 C 5.550461 5.068354 7.178640 13.908678 5.572891 30 C 5.280143 4.722948 6.658394 13.740032 5.398792 31 C 4.366459 4.258719 5.336326 12.503063 4.761957 32 H 2.094528 2.144695 6.883013 10.891868 1.077439 33 H 3.224364 2.146997 6.088922 12.467824 3.140531 34 H 3.497301 5.417287 1.961387 8.143441 4.744568 35 H 5.063410 5.866755 3.314894 10.914415 6.005922 36 H 7.351025 8.954483 3.340553 7.705681 8.581934 37 H 7.624675 9.511711 4.075885 5.620154 8.857811 38 H 8.841285 10.899379 5.825714 3.483151 10.018252 39 H 7.088838 9.347492 4.861803 3.484095 8.221165 40 H 5.505224 7.690881 2.492037 5.632003 6.768528 41 H 3.954476 4.918861 4.919467 10.749426 4.542453 42 H 6.461823 5.754178 8.247114 14.916533 6.338674 43 H 6.035406 5.191718 7.413519 14.629837 6.057265 44 H 3.283756 3.899729 3.763631 10.633765 4.107080 45 H 2.618423 4.195356 2.695676 8.930895 3.814476 46 H 5.622653 7.074719 2.924628 9.531939 6.711137 47 H 6.651958 7.841420 3.442841 10.486326 7.718238 48 H 5.879909 6.795555 4.132807 11.228149 6.761117 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439247 1.547848 0.000000 14 C 4.696050 2.528897 1.560217 0.000000 15 C 5.866812 3.896901 2.549980 1.529057 0.000000 16 C 5.365692 2.892099 2.503811 1.499647 2.477764 17 C 7.054173 4.644482 4.772228 3.903890 4.682953 18 C 6.703026 4.263506 4.238399 3.656515 4.326021 19 C 10.730365 8.835960 8.881192 8.881431 9.192113 20 C 7.544406 5.242675 5.249829 4.912716 5.438191 21 C 8.531273 6.309931 6.508852 6.131028 6.725147 22 C 9.485383 7.381094 7.567832 7.321305 7.829425 23 C 9.563977 7.548623 7.585049 7.508319 7.869311 24 C 8.698385 6.686814 6.541435 6.558245 6.809027 25 C 7.652591 5.486649 5.287246 5.200081 5.508831 26 C 3.289631 2.527681 1.516853 2.516191 3.004273 27 C 4.022669 3.635845 2.525830 3.555058 3.568000 28 C 4.603182 4.771010 3.793503 4.696196 4.572117 29 C 4.614870 5.106155 4.334260 5.072572 5.081147 30 C 3.982042 4.384014 3.832055 4.406793 4.702419 31 C 3.266228 3.081927 2.546905 3.134054 3.707950 32 H 3.123146 4.454085 5.118990 6.635856 7.563644 33 H 1.077243 2.824372 3.702353 4.709077 5.898140 34 H 4.704627 2.636448 1.919521 2.479563 3.009411 35 H 4.634442 2.753590 2.157482 1.089609 2.153866 36 H 7.918785 5.584680 5.821971 4.936896 5.688631 37 H 8.707476 6.489408 6.815439 6.306803 7.009157 38 H 10.311673 8.253853 8.534784 8.253644 8.805306 39 H 9.001810 7.131075 6.870065 7.025364 7.144809 40 H 7.110142 4.979969 4.552481 4.566409 4.737527 41 H 4.531211 3.894717 2.722396 3.780380 3.654323 42 H 5.438254 6.153158 5.413612 6.115859 6.037400 43 H 4.437413 5.042183 4.676268 5.095384 5.453647 44 H 2.639255 1.086292 2.183254 2.663871 4.134554 45 H 3.272452 1.087350 2.157229 2.846455 4.213100 46 H 6.183644 4.175021 2.772081 2.157864 1.088362 47 H 6.752552 4.686168 3.498514 2.163464 1.088353 48 H 5.818372 4.236233 2.805404 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598185 5.684329 0.000000 20 C 3.586474 2.530806 1.466031 4.218372 0.000000 21 C 4.714134 3.015044 2.496365 3.708430 1.398897 22 C 5.964671 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195468 4.257324 1.427012 2.791362 24 C 5.521178 4.938346 3.753449 2.446544 2.417684 25 C 4.140544 3.761296 2.479088 3.709140 1.398283 26 C 3.835224 6.192001 5.722785 10.258273 6.734836 27 C 4.828130 7.187929 6.530312 10.534415 7.363124 28 C 6.071585 8.466921 7.874919 11.877296 8.739323 29 C 6.522918 8.911637 8.507863 12.898901 9.517923 30 C 5.829156 8.135063 7.910532 12.682326 9.047116 31 C 4.500090 6.782005 6.560209 11.426453 7.714708 32 H 7.059190 8.501280 7.732645 10.104609 8.038598 33 H 5.474139 7.182635 7.017625 11.440428 8.010776 34 H 2.470420 4.214241 3.203596 7.088303 3.802830 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478421 1.076108 2.207425 6.598729 2.934292 37 H 4.825376 2.718498 2.721967 4.570565 2.155806 38 H 6.851475 5.050263 4.634624 2.667530 3.396653 39 H 6.157533 5.876044 4.619403 2.667716 3.397224 40 H 3.756312 4.032628 2.677025 4.580287 2.144394 41 H 4.847981 7.102673 6.268744 9.801504 6.920581 42 H 7.580112 9.971399 9.579873 13.921220 10.586378 43 H 6.474585 8.684618 8.601603 13.555099 9.808999 44 H 3.044610 4.662522 4.599587 9.535424 5.744013 45 H 2.631745 3.929805 3.455177 7.854345 4.314517 46 H 2.745160 4.782419 4.140493 8.473123 5.014410 47 H 2.699099 4.526530 4.395814 9.382210 5.560873 48 H 3.427877 5.713629 5.374981 10.150551 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015523 9.053873 8.999616 7.885118 6.674516 27 C 8.706665 9.619010 9.369454 8.139144 7.046855 28 C 10.083652 11.000496 10.733004 9.484351 8.412946 29 C 10.820393 11.833991 11.694286 10.505190 9.356490 30 C 10.279605 11.387060 11.407702 10.316577 9.085740 31 C 8.923613 10.050456 10.126515 9.085031 7.826050 32 H 8.965789 9.529481 9.243849 8.345858 7.705037 33 H 8.978159 10.028507 10.214747 9.380447 8.252692 34 H 5.149281 6.027656 5.844188 4.703448 3.517965 35 H 6.802461 8.064197 8.377844 7.511503 6.139673 36 H 2.909852 4.235147 5.267310 5.289033 4.294291 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140081 1.080150 2.152056 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286455 9.087139 8.705449 7.418719 6.423855 42 H 11.894955 12.899892 12.734422 11.525917 10.396932 43 H 10.990469 12.148135 12.253546 11.212383 9.951710 44 H 6.707914 7.877665 8.206653 7.445559 6.197730 45 H 5.310420 6.355952 6.568132 5.796727 4.630960 46 H 6.362756 7.338482 7.212630 6.061707 4.841999 47 H 6.749249 7.894693 8.044729 7.085096 5.784517 48 H 7.780713 8.868339 8.852751 7.736719 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138728 5.137739 5.713006 6.259778 6.255345 33 H 3.393801 4.307352 4.736983 4.448366 3.557900 34 H 3.181748 3.591564 4.973218 5.854985 5.614912 35 H 2.709668 3.938214 4.876675 4.949810 4.038892 36 H 7.234985 8.256609 9.528867 9.938503 9.113498 37 H 8.326206 9.154233 10.513589 11.135714 10.472726 38 H 10.034485 10.646452 12.028845 12.830278 12.335207 39 H 8.101139 8.172906 9.469799 10.584777 10.536209 40 H 5.845730 6.097783 7.445986 8.444810 8.270270 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197630 5.176196 5.236976 4.263420 45 H 3.443757 4.433333 5.668850 6.124754 5.451766 46 H 3.360053 3.611758 4.716653 5.485280 5.324365 47 H 3.995961 4.611087 5.522635 5.913009 5.448150 48 H 2.664149 3.038892 3.795308 4.214930 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.717723 0.000000 33 H 2.931962 4.152748 0.000000 34 H 4.416209 5.388172 5.246177 0.000000 35 H 2.804242 7.004617 4.399270 3.488799 0.000000 36 H 7.763636 9.348687 8.016708 5.250612 5.199770 37 H 9.098647 9.414559 9.050683 5.696819 6.828806 38 H 10.984056 10.350766 10.832862 7.057657 8.936619 39 H 9.377419 8.350184 9.752962 4.963989 8.038079 40 H 7.067338 7.169840 7.724797 2.691133 5.585024 41 H 3.358320 5.064677 5.006625 3.154341 4.414027 42 H 3.376735 6.943370 5.222133 6.904327 5.947149 43 H 2.129379 6.934072 3.785007 6.532446 4.530449 44 H 2.971940 5.153367 2.541330 3.533708 2.451203 45 H 4.131000 4.682239 3.705225 2.395411 3.255561 46 H 4.353287 7.438489 6.391920 2.552954 3.054030 47 H 4.500956 8.579707 6.691637 3.837352 2.508584 48 H 3.199582 7.595317 5.774890 3.652631 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263655 0.000000 38 H 4.686217 2.449351 0.000000 39 H 6.304004 4.943497 4.291477 0.000000 40 H 4.768723 4.285786 4.942307 2.466020 0.000000 41 H 8.175927 8.844800 10.138279 7.348509 5.422787 42 H 10.993708 12.213720 13.900952 11.566792 9.466328 43 H 9.610292 11.099024 13.062603 11.485770 9.182486 44 H 5.522536 6.719363 8.685079 7.983187 5.777265 45 H 4.826427 5.503011 7.206517 6.318558 4.272333 46 H 5.800040 6.802189 8.358550 6.287287 3.970781 47 H 5.429707 6.936683 8.818375 7.499699 5.133017 48 H 6.718220 8.072427 9.857037 7.990496 5.625090 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715541 0.000000 45 H 4.478308 7.181637 6.118505 1.767090 0.000000 46 H 3.371543 6.436948 6.187943 4.651626 4.331886 47 H 4.720239 6.816452 6.074749 4.766729 4.906392 48 H 3.315816 5.104026 4.705311 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389103 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6475312560 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6076792214 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000043 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3444. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2751 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3444. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2681 2541. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000068 0.000005646 0.000002261 2 9 0.000002962 0.000004248 0.000001990 3 9 -0.000002721 -0.000002448 -0.000001280 4 8 -0.000000851 -0.000001380 -0.000000738 5 7 0.000004605 -0.000001282 0.000000212 6 7 0.000004440 -0.000003660 -0.000000872 7 7 0.000007617 -0.000003083 -0.000000338 8 7 -0.000001440 0.000001267 0.000000228 9 7 -0.000003568 -0.000007527 -0.000003273 10 6 0.000006274 -0.000004532 -0.000001058 11 6 0.000006342 -0.000001302 0.000000342 12 6 0.000003245 0.000000779 0.000000641 13 6 -0.000000112 0.000000848 0.000000324 14 6 -0.000001029 0.000003230 0.000000981 15 6 -0.000004085 0.000003366 0.000000765 16 6 -0.000000833 0.000003249 0.000001208 17 6 -0.000000262 0.000004080 0.000001549 18 6 -0.000001105 0.000001725 0.000000557 19 6 -0.000003404 -0.000005727 -0.000002833 20 6 -0.000001645 -0.000000258 -0.000000349 21 6 -0.000000870 -0.000000037 -0.000000053 22 6 -0.000001397 -0.000001938 -0.000000870 23 6 -0.000002573 -0.000004058 -0.000001836 24 6 -0.000003397 -0.000004194 -0.000001971 25 6 -0.000002927 -0.000002345 -0.000001268 26 6 0.000000201 0.000000785 0.000000351 27 6 -0.000001335 -0.000000851 -0.000000382 28 6 -0.000001369 -0.000000692 -0.000000554 29 6 -0.000000054 0.000000989 0.000000424 30 6 0.000001281 0.000002767 0.000001338 31 6 0.000001425 0.000002631 0.000001133 32 1 0.000006600 -0.000006730 -0.000001760 33 1 0.000006880 0.000000985 0.000001190 34 1 -0.000001381 -0.000001240 -0.000000578 35 1 -0.000000082 0.000004714 0.000001836 36 1 0.000000100 0.000004842 0.000001878 37 1 0.000000153 0.000001501 0.000000618 38 1 -0.000000812 -0.000001726 -0.000000786 39 1 -0.000004441 -0.000005815 -0.000002801 40 1 -0.000003492 -0.000002502 -0.000001421 41 1 -0.000002289 -0.000002286 -0.000001136 42 1 -0.000000179 0.000001055 0.000000363 43 1 0.000002435 0.000004159 0.000001887 44 1 0.000004159 0.000002365 0.000001463 45 1 0.000003125 0.000000040 0.000000363 46 1 -0.000005032 0.000001769 0.000000071 47 1 -0.000004987 0.000005076 0.000001355 48 1 -0.000004239 0.000003495 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007617 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000073 Search for a local minimum. Step number 76 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 76 DE= 1.23D-11 DEPred=-2.21D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00194 0.00230 0.00312 0.00343 0.00690 Eigenvalues --- 0.00846 0.01135 0.01356 0.01686 0.01769 Eigenvalues --- 0.01823 0.01891 0.01953 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02229 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02298 0.02313 0.02316 0.02325 0.02563 Eigenvalues --- 0.02593 0.02669 0.03586 0.03841 0.04723 Eigenvalues --- 0.04840 0.04966 0.05368 0.05451 0.05598 Eigenvalues --- 0.05697 0.05935 0.05979 0.06555 0.06911 Eigenvalues --- 0.07563 0.08337 0.08462 0.09608 0.12757 Eigenvalues --- 0.14988 0.15536 0.15812 0.15894 0.15985 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16018 Eigenvalues --- 0.16026 0.16080 0.16169 0.16475 0.17100 Eigenvalues --- 0.19215 0.19496 0.20719 0.22055 0.22221 Eigenvalues --- 0.22836 0.22858 0.23129 0.23616 0.24024 Eigenvalues --- 0.24253 0.24640 0.24953 0.25001 0.25049 Eigenvalues --- 0.25233 0.25677 0.25851 0.26464 0.26509 Eigenvalues --- 0.29517 0.30056 0.30508 0.31341 0.32623 Eigenvalues --- 0.33763 0.34198 0.34840 0.34954 0.35001 Eigenvalues --- 0.35072 0.35143 0.35381 0.35850 0.35950 Eigenvalues --- 0.35988 0.36007 0.36040 0.36081 0.36182 Eigenvalues --- 0.36408 0.36494 0.36618 0.37258 0.38512 Eigenvalues --- 0.39179 0.40348 0.41487 0.42403 0.42921 Eigenvalues --- 0.43235 0.43903 0.46123 0.46324 0.46935 Eigenvalues --- 0.47179 0.47364 0.47627 0.47993 0.48349 Eigenvalues --- 0.48843 0.49514 0.50623 0.52231 0.52769 Eigenvalues --- 0.53497 0.53808 0.54552 0.55773 0.60167 Eigenvalues --- 0.63616 0.67387 1.29134 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.19572479D-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= 1.94318178D-03 Quartic linear search produced a step of -0.58434. Iteration 1 RMS(Cart)= 0.00002413 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 -0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09335 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 -0.00000 0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 0.00000 2.13467 A68 2.04482 0.00000 -0.00000 0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 -0.00000 0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 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-0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34745 -0.00000 -0.00002 0.00001 -0.00001 -1.34746 D15 2.79715 -0.00000 -0.00002 0.00001 -0.00001 2.79713 D16 0.75017 -0.00000 -0.00002 0.00001 -0.00002 0.75016 D17 1.70794 -0.00000 -0.00002 0.00000 -0.00002 1.70792 D18 -0.43066 -0.00000 -0.00002 0.00000 -0.00002 -0.43067 D19 -2.47763 -0.00000 -0.00002 0.00000 -0.00002 -2.47765 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 -0.00000 -0.00000 0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 0.00000 -0.00628 D27 -3.13869 0.00000 0.00001 0.00000 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-0.00453 D118 3.13424 0.00000 -0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000024 0.000004 NO Predicted change in Energy=-3.641462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103197 6.706963 2 9 0 -1.697969 11.030852 3.033317 3 9 0 2.321152 9.169686 -0.074236 4 8 0 1.177311 8.315302 4.492341 5 7 0 1.079641 11.286668 4.980768 6 7 0 2.365447 11.070322 5.325493 7 7 0 2.158564 13.025066 4.211879 8 7 0 -0.480507 7.326294 6.511772 9 7 0 3.577038 4.015004 12.028596 10 6 0 2.968297 12.140095 4.844103 11 6 0 0.977244 12.448365 4.315578 12 6 0 0.046915 10.313799 5.240856 13 6 0 0.063484 9.133606 4.239505 14 6 0 -1.258128 8.319256 4.395880 15 6 0 -1.262498 7.089580 3.487092 16 6 0 -1.427897 7.895378 5.824322 17 6 0 -2.170522 7.374872 8.072295 18 6 0 -0.877202 7.027844 7.795476 19 6 0 2.820721 4.525149 11.313073 20 6 0 0.069099 6.385311 8.712489 21 6 0 -0.209356 6.270759 10.078597 22 6 0 0.686377 5.659852 10.934077 23 6 0 1.889802 5.153198 10.432559 24 6 0 2.181347 5.264813 9.070379 25 6 0 1.275688 5.875462 8.223211 26 6 0 0.192758 9.629653 2.811896 27 6 0 1.221338 9.171607 1.995012 28 6 0 1.317710 9.627945 0.693633 29 6 0 0.424070 10.533393 0.153384 30 6 0 -0.604297 11.000359 0.960184 31 6 0 -0.697940 10.542410 2.259043 32 1 0 4.028993 12.289449 4.960264 33 1 0 0.037475 12.824270 3.946820 34 1 0 0.991858 7.854063 5.328289 35 1 0 -2.085133 8.975076 4.125307 36 1 0 -2.727350 7.232247 8.982025 37 1 0 -1.127549 6.672566 10.482522 38 1 0 0.464511 5.577972 11.988020 39 1 0 3.110642 4.872257 8.683972 40 1 0 1.494873 5.956646 7.169166 41 1 0 1.937679 8.464723 2.381703 42 1 0 0.534560 10.864836 -0.868148 43 1 0 -1.328841 11.713577 0.596339 44 1 0 -0.907557 10.831514 5.209448 45 1 0 0.199143 9.921033 6.243299 46 1 0 -0.412078 6.452169 3.721666 47 1 0 -2.178028 6.518113 3.627606 48 1 0 -1.197662 7.387406 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382594 3.401929 5.619255 3.012825 0.000000 6 N 6.201967 4.665509 5.724635 3.113830 1.348680 7 N 7.487684 4.498749 5.767250 4.819065 2.185702 8 N 2.551101 5.225477 7.390730 2.793671 4.523560 9 N 9.328374 12.568328 13.214633 9.002577 10.430051 10 C 7.364373 5.126735 5.782057 4.237972 2.077026 11 C 6.297003 3.287902 5.641479 4.141676 1.342573 12 C 3.966831 2.903793 5.893331 2.414965 1.442444 13 C 3.993448 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752979 3.991137 5.463740 2.909569 5.033114 16 C 1.731166 4.206405 7.104380 2.955946 4.301183 17 C 1.711870 6.243460 9.474305 4.990838 5.951743 18 C 2.538386 6.275021 8.760669 4.097471 5.467119 19 C 8.171588 11.458494 12.308213 7.974236 9.425900 20 C 3.975442 7.546957 9.488467 4.771021 6.242614 21 C 4.688198 8.631942 10.857591 6.108131 7.266961 22 C 6.059624 9.846561 11.669378 6.984869 8.201074 23 C 6.749036 10.107803 11.256597 6.767033 8.246080 24 C 6.283986 9.205565 9.944424 5.592138 7.362161 25 C 4.971895 7.896561 8.988467 4.458911 6.311341 26 C 5.204107 2.363733 3.615437 2.349629 2.869890 27 C 6.352219 3.613478 2.343370 2.640425 3.661734 28 C 7.503055 4.066521 1.344068 4.021558 4.602996 29 C 7.740920 3.611721 2.347430 4.930907 4.929587 30 C 6.833822 2.344127 3.602726 4.781191 4.368377 31 C 5.531201 1.355778 4.055056 3.669359 3.334892 32 H 8.283861 6.172137 6.164076 4.913744 3.115231 33 H 6.208932 2.657555 5.894069 4.682692 2.125883 34 H 4.138775 4.753320 5.717094 0.972596 3.451268 35 H 2.844880 2.359778 6.090105 3.348664 4.011367 36 H 2.442369 7.132752 10.547839 6.047863 6.851391 37 H 4.410474 8.649317 11.383070 6.625196 7.512052 38 H 6.753045 10.704995 12.721853 8.011633 9.059204 39 H 7.106784 9.642662 9.787614 5.758655 7.680062 40 H 4.915171 7.283340 7.967009 3.581828 5.776732 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889387 43 H 7.269885 2.557584 4.499277 5.745250 5.020583 44 H 3.696807 2.323797 6.411205 3.345480 2.051442 45 H 3.624941 3.890336 6.706616 2.569249 2.057722 46 H 4.223801 4.805380 5.409650 2.567365 5.213727 47 H 3.538348 4.576947 6.401335 3.903326 5.931490 48 H 4.648439 3.724852 4.678742 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850201 6.688064 0.000000 9 N 9.806990 12.012258 7.606817 0.000000 10 C 1.318931 1.355931 6.152076 10.862992 0.000000 11 C 2.201372 1.318656 5.760548 11.720544 2.082946 12 C 2.440303 3.587315 3.289161 9.910096 3.468032 13 C 3.198323 4.419682 2.953896 9.960677 4.224033 14 C 4.643580 5.818272 2.463264 10.008185 5.715101 15 C 5.691046 6.889048 3.133087 10.287439 6.726724 16 C 4.971775 6.463464 1.301534 8.865646 6.189101 17 C 6.463457 8.097437 2.300813 7.744383 7.715960 18 C 5.740837 7.617395 1.376349 6.843739 7.045110 19 C 8.882436 11.095675 6.465061 1.159412 9.992835 20 C 6.220472 8.289010 2.455742 5.377784 7.515803 21 C 7.228929 9.254518 3.729601 4.819513 8.482129 22 C 7.971742 10.079765 4.867795 3.501345 9.180877 23 C 7.830754 10.036702 5.070826 2.586424 9.011698 24 C 6.911006 9.155713 4.228669 3.501574 8.108650 25 C 6.047389 8.245429 2.849238 4.820629 7.316346 26 C 3.621363 4.165715 4.409970 11.310402 4.258615 27 C 4.000775 4.543351 5.167453 11.524438 4.470023 28 C 4.963097 4.962412 6.510140 12.848777 5.124621 29 C 5.550491 5.068361 7.178638 13.908676 5.572919 30 C 5.280170 4.722961 6.658394 13.740032 5.398819 31 C 4.366480 4.258729 5.336326 12.503065 4.761978 32 H 2.094528 2.144695 6.882998 10.891832 1.077439 33 H 3.224364 2.146997 6.088926 12.467829 3.140531 34 H 3.497295 5.417273 1.961385 8.143441 4.744556 35 H 5.063414 5.866760 3.314894 10.914416 6.005928 36 H 7.351028 8.954507 3.340553 7.705683 8.581944 37 H 7.624711 9.511769 4.075889 5.620154 8.857855 38 H 8.841308 10.899421 5.825717 3.483151 10.018281 39 H 7.088773 9.347426 4.861801 3.484095 8.221090 40 H 5.505152 7.690812 2.492033 5.632002 6.768451 41 H 3.954495 4.918848 4.919463 10.749421 4.542460 42 H 6.461854 5.754187 8.247113 14.916530 6.338705 43 H 6.035432 5.191737 7.413520 14.629839 6.057295 44 H 3.283755 3.899732 3.763639 10.633775 4.107080 45 H 2.618416 4.195357 2.695676 8.930902 3.814473 46 H 5.622654 7.074708 2.924632 9.531941 6.711133 47 H 6.651961 7.841418 3.442840 10.486323 7.718238 48 H 5.879920 6.795552 4.132810 11.228151 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866806 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892103 2.503811 1.499648 2.477763 17 C 7.054196 4.644498 4.772233 3.903890 4.682946 18 C 6.703037 4.263516 4.238402 3.656515 4.326019 19 C 10.730364 8.835965 8.881193 8.881431 9.192114 20 C 7.544413 5.242684 5.249832 4.912717 5.438190 21 C 8.531309 6.309959 6.508866 6.131031 6.725140 22 C 9.485413 7.381118 7.567844 7.321308 7.829420 23 C 9.563978 7.548629 7.585051 7.508320 7.869312 24 C 8.698358 6.686801 6.541426 6.558243 6.809034 25 C 7.652563 5.486635 5.287235 5.200079 5.508838 26 C 3.289622 2.527682 1.516853 2.516190 3.004269 27 C 4.022654 3.635846 2.525830 3.555055 3.567995 28 C 4.603170 4.771012 3.793503 4.696194 4.572110 29 C 4.614864 5.106157 4.334260 5.072570 5.081139 30 C 3.982042 4.384016 3.832055 4.406792 4.702414 31 C 3.266228 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118993 6.635857 7.563647 33 H 1.077243 2.824373 3.702342 4.709075 5.898131 34 H 4.704616 2.636449 1.919521 2.479562 3.009413 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918815 5.584698 5.821977 4.936895 5.688623 37 H 8.707537 6.489453 6.815463 6.306810 7.009147 38 H 10.311720 8.253887 8.534801 8.253648 8.805299 39 H 9.001759 7.131048 6.870048 7.025360 7.144819 40 H 7.110085 4.979933 4.552456 4.566405 4.737541 41 H 4.531193 3.894718 2.722396 3.780377 3.654318 42 H 5.438249 6.153160 5.413612 6.115856 6.037392 43 H 4.437418 5.042185 4.676268 5.095383 5.453642 44 H 2.639259 1.086292 2.183255 2.663876 4.134557 45 H 3.272455 1.087350 2.157229 2.846452 4.213099 46 H 6.183633 4.175021 2.772079 2.157864 1.088362 47 H 6.752550 4.686168 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722787 10.258273 6.734838 27 C 4.828128 7.187930 6.530312 10.534413 7.363123 28 C 6.071583 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682327 9.047119 31 C 4.500092 6.782012 6.560213 11.426455 7.714712 32 H 7.059185 8.501281 7.732635 10.104576 8.038581 33 H 5.474149 7.182669 7.017644 11.440435 8.010792 34 H 2.470419 4.214242 3.203597 7.088303 3.802831 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580287 2.144395 41 H 4.847977 7.102671 6.268742 9.801499 6.920578 42 H 7.580111 9.971402 9.579873 13.921218 10.586378 43 H 6.474586 8.684625 8.601607 13.555101 9.809003 44 H 3.044621 4.662547 4.599605 9.535435 5.744029 45 H 2.631744 3.929818 3.455186 7.854352 4.314526 46 H 2.745160 4.782414 4.140492 8.473126 5.014410 47 H 2.699096 4.526517 4.395807 9.382207 5.560868 48 H 3.427877 5.713623 5.374980 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015536 9.053884 8.999617 7.885108 6.674505 27 C 8.706673 9.619017 9.369452 8.139132 7.046842 28 C 10.083660 11.000502 10.733002 9.484338 8.412933 29 C 10.820404 11.834000 11.694285 10.505178 9.356479 30 C 10.279619 11.387072 11.407704 10.316568 9.085729 31 C 8.923629 10.050469 10.126518 9.085022 7.826041 32 H 8.965800 9.529485 9.243820 8.345798 7.704981 33 H 8.978203 10.028545 10.214757 9.380428 8.252674 34 H 5.149291 6.027665 5.844188 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705445 7.418706 6.423841 42 H 11.894965 12.899901 12.734420 11.525905 10.396920 43 H 10.990484 12.148149 12.253549 11.212375 9.951701 44 H 6.707949 7.877696 8.206666 7.445554 6.197723 45 H 5.310451 6.355978 6.568141 5.796715 4.630945 46 H 6.362750 7.338477 7.212632 6.061716 4.842009 47 H 6.749233 7.894679 8.044726 7.085104 5.784526 48 H 7.780709 8.868336 8.852753 7.736726 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138745 5.137760 5.713038 6.259816 6.255379 33 H 3.393780 4.307323 4.736953 4.448340 3.557881 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256610 9.528868 9.938507 9.113504 37 H 8.326228 9.154250 10.513606 11.135735 10.472750 38 H 10.034501 10.646464 12.028857 12.830294 12.335226 39 H 8.101120 8.172886 9.469778 10.584757 10.536190 40 H 5.845706 6.097758 7.445962 8.444787 8.270248 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176194 5.236973 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360047 3.611748 4.716641 5.485269 5.324356 47 H 3.995959 4.611082 5.522629 5.913003 5.448146 48 H 2.664147 3.038889 3.795302 4.214922 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717747 0.000000 33 H 2.931947 4.152748 0.000000 34 H 4.416209 5.388161 5.246166 0.000000 35 H 2.804243 7.004623 4.399274 3.488798 0.000000 36 H 7.763644 9.348690 8.016749 5.250614 5.199770 37 H 9.098673 9.414596 9.050753 5.696835 6.828814 38 H 10.984076 10.350787 10.832917 7.057669 8.936624 39 H 9.377401 8.350096 9.752921 4.963972 8.038074 40 H 7.067316 7.169756 7.724751 2.691104 5.585019 41 H 3.358320 5.064691 5.006597 3.154339 4.414026 42 H 3.376735 6.943412 5.222106 6.904326 5.947149 43 H 2.129379 6.934108 3.784995 6.532446 4.530450 44 H 2.971937 5.153366 2.541336 3.533711 2.451206 45 H 4.131001 4.682235 3.705231 2.395414 3.255556 46 H 4.353281 7.438486 6.391906 2.552956 3.054030 47 H 4.500954 8.579708 6.691633 3.837351 2.508585 48 H 3.199576 7.595328 5.774875 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304010 4.943497 4.291478 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844813 10.138288 7.348487 5.422761 42 H 10.993711 12.213740 13.900967 11.566771 9.466306 43 H 9.610301 11.099051 13.062624 11.485751 9.182465 44 H 5.522563 6.719416 8.685119 7.983169 5.777239 45 H 4.826442 5.503059 7.206553 6.318533 4.272295 46 H 5.800034 6.802179 8.358543 6.287301 3.970801 47 H 5.429692 6.936659 8.818356 7.499714 5.133039 48 H 6.718213 8.072420 9.857032 7.990506 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371533 6.436936 6.187935 4.651630 4.331887 47 H 4.720234 6.816446 6.074746 4.766733 4.906389 48 H 3.315815 5.104017 4.705303 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6470967697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072447436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000011 0.000005 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000025 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2175. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1642 1370. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000124 0.000005674 0.000002197 2 9 0.000002946 0.000004279 0.000001982 3 9 -0.000002715 -0.000002434 -0.000001311 4 8 -0.000001088 -0.000001339 -0.000000610 5 7 0.000004783 -0.000001220 0.000000111 6 7 0.000004374 -0.000003738 -0.000000959 7 7 0.000007456 -0.000002984 -0.000000286 8 7 -0.000001491 0.000001307 0.000000258 9 7 -0.000003691 -0.000007411 -0.000003359 10 6 0.000006336 -0.000004704 -0.000001074 11 6 0.000006327 -0.000001174 0.000000533 12 6 0.000003263 0.000000688 0.000000600 13 6 0.000000190 0.000000863 0.000000234 14 6 -0.000001109 0.000003202 0.000001100 15 6 -0.000004054 0.000003382 0.000000809 16 6 -0.000000900 0.000003146 0.000001093 17 6 -0.000000261 0.000004044 0.000001546 18 6 -0.000001090 0.000001675 0.000000549 19 6 -0.000003004 -0.000006046 -0.000002481 20 6 -0.000001622 -0.000000245 -0.000000271 21 6 -0.000000871 -0.000000043 -0.000000155 22 6 -0.000001512 -0.000001820 -0.000000854 23 6 -0.000002755 -0.000003936 -0.000001920 24 6 -0.000003421 -0.000004199 -0.000002187 25 6 -0.000002951 -0.000002325 -0.000001274 26 6 0.000000138 0.000000885 0.000000270 27 6 -0.000001403 -0.000000822 -0.000000357 28 6 -0.000001319 -0.000000777 -0.000000447 29 6 -0.000000092 0.000001068 0.000000352 30 6 0.000001293 0.000002761 0.000001342 31 6 0.000001552 0.000002507 0.000001231 32 1 0.000006612 -0.000006699 -0.000001783 33 1 0.000006881 0.000000917 0.000001192 34 1 -0.000001309 -0.000001183 -0.000000632 35 1 -0.000000092 0.000004733 0.000001842 36 1 0.000000124 0.000004849 0.000001896 37 1 0.000000163 0.000001556 0.000000623 38 1 -0.000000776 -0.000001722 -0.000000741 39 1 -0.000004409 -0.000005852 -0.000002785 40 1 -0.000003512 -0.000002526 -0.000001393 41 1 -0.000002292 -0.000002268 -0.000001171 42 1 -0.000000174 0.000001062 0.000000357 43 1 0.000002427 0.000004174 0.000001884 44 1 0.000004123 0.000002324 0.000001430 45 1 0.000003122 0.000000061 0.000000374 46 1 -0.000005071 0.000001770 0.000000054 47 1 -0.000005004 0.000005042 0.000001338 48 1 -0.000004245 0.000003495 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000045 Search for a local minimum. Step number 77 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 77 DE= 1.59D-11 DEPred=-3.64D-11 R=-4.37D-01 Trust test=-4.37D-01 RLast= 7.55D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00163 0.00238 0.00298 0.00350 0.00699 Eigenvalues --- 0.00841 0.01140 0.01360 0.01687 0.01774 Eigenvalues --- 0.01830 0.01899 0.01957 0.02111 0.02124 Eigenvalues --- 0.02184 0.02193 0.02230 0.02237 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02286 Eigenvalues --- 0.02299 0.02313 0.02317 0.02326 0.02554 Eigenvalues --- 0.02593 0.02688 0.03584 0.03844 0.04721 Eigenvalues --- 0.04838 0.04991 0.05382 0.05455 0.05598 Eigenvalues --- 0.05697 0.05959 0.06001 0.06543 0.07023 Eigenvalues --- 0.07547 0.08311 0.08483 0.09611 0.12760 Eigenvalues --- 0.14935 0.15580 0.15799 0.15900 0.15985 Eigenvalues --- 0.16000 0.16002 0.16002 0.16007 0.16016 Eigenvalues --- 0.16027 0.16078 0.16171 0.16460 0.17085 Eigenvalues --- 0.19237 0.19479 0.20802 0.22057 0.22290 Eigenvalues --- 0.22828 0.22925 0.23127 0.23617 0.24051 Eigenvalues --- 0.24285 0.24672 0.24954 0.25003 0.25094 Eigenvalues --- 0.25254 0.25699 0.25829 0.26469 0.26528 Eigenvalues --- 0.29516 0.30050 0.30505 0.31322 0.32607 Eigenvalues --- 0.33752 0.34197 0.34846 0.34957 0.34994 Eigenvalues --- 0.35070 0.35137 0.35383 0.35848 0.35950 Eigenvalues --- 0.35989 0.36008 0.36041 0.36077 0.36180 Eigenvalues --- 0.36410 0.36494 0.36632 0.37284 0.38578 Eigenvalues --- 0.39217 0.40318 0.41526 0.42408 0.42935 Eigenvalues --- 0.43264 0.43881 0.46117 0.46324 0.46917 Eigenvalues --- 0.47123 0.47347 0.47627 0.48007 0.48367 Eigenvalues --- 0.48845 0.49478 0.50624 0.52267 0.52736 Eigenvalues --- 0.53508 0.53815 0.54557 0.55847 0.60196 Eigenvalues --- 0.63687 0.67481 1.29158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-2.79277845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.62623171D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.210268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103162 6.706946 2 9 0 -1.697951 11.030867 3.033344 3 9 0 2.321130 9.169692 -0.074254 4 8 0 1.177307 8.315273 4.492322 5 7 0 1.079661 11.286646 4.980765 6 7 0 2.365477 11.070283 5.325440 7 7 0 2.158568 13.025059 4.211887 8 7 0 -0.480508 7.326293 6.511770 9 7 0 3.577044 4.015064 12.028629 10 6 0 2.968318 12.140066 4.844058 11 6 0 0.977248 12.448362 4.315610 12 6 0 0.046938 10.313776 5.240862 13 6 0 0.063489 9.133592 4.239501 14 6 0 -1.258130 8.319253 4.395876 15 6 0 -1.262517 7.089583 3.487080 16 6 0 -1.427900 7.895368 5.824316 17 6 0 -2.170536 7.374839 8.072280 18 6 0 -0.877209 7.027831 7.795470 19 6 0 2.820725 4.525195 11.313099 20 6 0 0.069094 6.385310 8.712489 21 6 0 -0.209380 6.270736 10.078592 22 6 0 0.686355 5.659844 10.934080 23 6 0 1.889802 5.153228 10.432575 24 6 0 2.181366 5.264863 9.070401 25 6 0 1.275704 5.875497 8.223225 26 6 0 0.192759 9.629651 2.811896 27 6 0 1.221329 9.171602 1.995001 28 6 0 1.317698 9.627953 0.693626 29 6 0 0.424064 10.533418 0.153392 30 6 0 -0.604292 11.000386 0.960204 31 6 0 -0.697933 10.542423 2.259058 32 1 0 4.029018 12.289410 4.960186 33 1 0 0.037469 12.824283 3.946895 34 1 0 0.991859 7.854038 5.328273 35 1 0 -2.085130 8.975082 4.125310 36 1 0 -2.727369 7.232205 8.982005 37 1 0 -1.127590 6.672514 10.482506 38 1 0 0.464475 5.577948 11.988018 39 1 0 3.110677 4.872336 8.684005 40 1 0 1.494903 5.956698 7.169185 41 1 0 1.937665 8.464706 2.381679 42 1 0 0.534553 10.864870 -0.868137 43 1 0 -1.328831 11.713615 0.596370 44 1 0 -0.907532 10.831494 5.209473 45 1 0 0.199180 9.921002 6.243300 46 1 0 -0.412102 6.452162 3.721646 47 1 0 -2.178052 6.518125 3.627592 48 1 0 -1.197681 7.387415 2.442109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647057 4.215469 4.784556 0.000000 5 N 5.382623 3.401912 5.619249 3.012835 0.000000 6 N 6.202011 4.665481 5.724588 3.113826 1.348679 7 N 7.487706 4.498723 5.767260 4.819088 2.185702 8 N 2.551101 5.225465 7.390738 2.793672 4.523551 9 N 9.328374 12.568302 13.214662 9.002581 10.430015 10 C 7.364411 5.126702 5.782021 4.237980 2.077026 11 C 6.297017 3.287885 5.641507 4.141700 1.342573 12 C 3.966857 2.903790 5.893330 2.414966 1.442444 13 C 3.993459 2.856070 4.868955 1.405047 2.493537 14 C 2.844644 3.066396 5.789336 2.437350 3.822667 15 C 3.752963 3.991140 5.463742 2.909565 5.033114 16 C 1.731166 4.206401 7.104383 2.955949 4.301187 17 C 1.711870 6.243457 9.474311 4.990849 5.951763 18 C 2.538386 6.275011 8.760679 4.097478 5.467121 19 C 8.171589 11.458470 12.308239 7.974240 9.425868 20 C 3.975442 7.546942 9.488482 4.771027 6.242604 21 C 4.688196 8.631930 10.857611 6.108146 7.266968 22 C 6.059622 9.846544 11.669402 6.984882 8.201070 23 C 6.749036 10.107782 11.256620 6.767037 8.246053 24 C 6.283988 9.205540 9.944443 5.592132 7.362116 25 C 4.971897 7.896539 8.988481 4.458904 6.311301 26 C 5.204113 2.363732 3.615437 2.349629 2.869883 27 C 6.352222 3.613478 2.343370 2.640426 3.661731 28 C 7.503057 4.066520 1.344068 4.021559 4.602987 29 C 7.740921 3.611721 2.347431 4.930908 4.929573 30 C 6.833823 2.344127 3.602726 4.781191 4.368359 31 C 5.531205 1.355778 4.055056 3.669358 3.334876 32 H 8.283905 6.172101 6.164018 4.913748 3.115231 33 H 6.208932 2.657555 5.894131 4.682723 2.125883 34 H 4.138787 4.753317 5.717098 0.972596 3.451272 35 H 2.844879 2.359777 6.090102 3.348663 4.011363 36 H 2.442369 7.132749 10.547845 6.047875 6.851416 37 H 4.410470 8.649310 11.383091 6.625218 7.512079 38 H 6.753042 10.704981 12.721879 8.011650 9.059210 39 H 7.106787 9.642634 9.787632 5.758640 7.679999 40 H 4.915175 7.283316 7.967018 3.581806 5.776674 41 H 6.501288 4.497505 2.583729 2.248397 3.931255 42 H 8.764867 4.498131 2.587613 5.970603 5.889371 43 H 7.269886 2.557584 4.499278 5.745250 5.020563 44 H 3.696821 2.323801 6.411211 3.345479 2.051441 45 H 3.624984 3.890338 6.706610 2.569245 2.057724 46 H 4.223785 4.805384 5.409657 2.567362 5.213730 47 H 3.538322 4.576949 6.401336 3.903323 5.931489 48 H 4.648424 3.724858 4.678742 3.271829 5.180257 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850204 6.688059 0.000000 9 N 9.806975 12.012225 7.606819 0.000000 10 C 1.318931 1.355931 6.152079 10.862977 0.000000 11 C 2.201372 1.318656 5.760535 11.720500 2.082946 12 C 2.440303 3.587315 3.289143 9.910056 3.468032 13 C 3.198310 4.419688 2.953891 9.960669 4.224028 14 C 4.643574 5.818272 2.463265 10.008191 5.715097 15 C 5.691035 6.889053 3.133100 10.287472 6.726717 16 C 4.971788 6.463468 1.301534 8.865648 6.189111 17 C 6.463502 8.097454 2.300813 7.744383 7.715998 18 C 5.740861 7.617399 1.376349 6.843740 7.045130 19 C 8.882426 11.095646 6.465063 1.159412 9.992824 20 C 6.220486 8.289004 2.455743 5.377785 7.515814 21 C 7.228970 9.254528 3.729602 4.819513 8.482166 22 C 7.971772 10.079766 4.867797 3.501346 9.180904 23 C 7.830750 10.036680 5.070828 2.586424 9.011694 24 C 6.910972 9.155672 4.228671 3.501575 8.108618 25 C 6.047361 8.245394 2.849240 4.820630 7.316320 26 C 3.621330 4.165715 4.409968 11.310400 4.258591 27 C 4.000736 4.543362 5.167458 11.524451 4.469997 28 C 4.963049 4.962415 6.510145 12.848793 5.124583 29 C 5.550440 5.068349 7.178640 13.908683 5.572871 30 C 5.280123 4.722938 6.658391 13.740027 5.398772 31 C 4.366442 4.258711 5.336321 12.503054 4.761941 32 H 2.094528 2.144695 6.883006 10.891830 1.077439 33 H 3.224364 2.146996 6.088907 12.467773 3.140531 34 H 3.497295 5.417287 1.961389 8.143443 4.744564 35 H 5.063406 5.866752 3.314892 10.914415 6.005918 36 H 7.351082 8.954528 3.340554 7.705682 8.581990 37 H 7.624777 9.511800 4.075891 5.620153 8.857916 38 H 8.841352 10.899433 5.825719 3.483151 10.018323 39 H 7.088712 9.347366 4.861802 3.484096 8.221031 40 H 5.505093 7.690761 2.492034 5.632003 6.768397 41 H 3.954463 4.918870 4.919471 10.749443 4.542447 42 H 6.461801 5.754171 8.247115 14.916540 6.338652 43 H 6.035386 5.191704 7.413515 14.629827 6.057243 44 H 3.283757 3.899728 3.763610 10.633721 4.107080 45 H 2.618427 4.195356 2.695657 8.930851 3.814478 46 H 5.622646 7.074720 2.924649 9.531983 6.711132 47 H 6.651953 7.841420 3.442858 10.486365 7.718233 48 H 5.879898 6.795554 4.132821 11.228184 6.761109 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439252 1.547849 0.000000 14 C 4.696051 2.528898 1.560217 0.000000 15 C 5.866815 3.896902 2.549980 1.529058 0.000000 16 C 5.365695 2.892104 2.503813 1.499648 2.477763 17 C 7.054201 4.644510 4.772240 3.903889 4.682940 18 C 6.703029 4.263509 4.238403 3.656517 4.326025 19 C 10.730323 8.835928 8.881186 8.881436 9.192144 20 C 7.544394 5.242664 5.249829 4.912719 5.438206 21 C 8.531302 6.309953 6.508870 6.131033 6.725150 22 C 9.485396 7.381102 7.567845 7.321311 7.829436 23 C 9.563943 7.548595 7.585044 7.508325 7.869339 24 C 8.698310 6.686754 6.541412 6.558248 6.809068 25 C 7.652522 5.486591 5.287221 5.200083 5.508869 26 C 3.289637 2.527681 1.516852 2.516190 3.004271 27 C 4.022681 3.635845 2.525830 3.555055 3.567996 28 C 4.603193 4.771011 3.793503 4.696194 4.572113 29 C 4.614876 5.106155 4.334260 5.072570 5.081144 30 C 3.982042 4.384013 3.832054 4.406792 4.702419 31 C 3.266227 3.081926 2.546904 3.134054 3.707950 32 H 3.123147 4.454084 5.118985 6.635852 7.563636 33 H 1.077243 2.824374 3.702364 4.709082 5.898150 34 H 4.704627 2.636443 1.919520 2.479565 3.009417 35 H 4.634441 2.753593 2.157482 1.089609 2.153866 36 H 7.918821 5.584713 5.821985 4.936894 5.688615 37 H 8.707547 6.489464 6.815474 6.306811 7.009147 38 H 10.311711 8.253879 8.534806 8.253651 8.805310 39 H 9.001698 7.130989 6.870027 7.025366 7.144861 40 H 7.110032 4.979876 4.552434 4.566410 4.737582 41 H 4.531225 3.894719 2.722397 3.780377 3.654318 42 H 5.438259 6.153157 5.413611 6.115857 6.037398 43 H 4.437408 5.042182 4.676267 5.095383 5.453648 44 H 2.639252 1.086292 2.183255 2.663872 4.134555 45 H 3.272450 1.087350 2.157229 2.846459 4.213103 46 H 6.183648 4.175021 2.772080 2.157865 1.088362 47 H 6.752554 4.686170 3.498514 2.163464 1.088353 48 H 5.818376 4.236235 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598186 5.684331 0.000000 20 C 3.586475 2.530805 1.466031 4.218373 0.000000 21 C 4.714137 3.015040 2.496365 3.708430 1.398897 22 C 5.964673 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195469 4.257325 1.427012 2.791363 24 C 5.521179 4.938349 3.753450 2.446545 2.417684 25 C 4.140545 3.761300 2.479089 3.709141 1.398283 26 C 3.835225 6.192009 5.722789 10.258271 6.734838 27 C 4.828130 7.187936 6.530318 10.534425 7.363132 28 C 6.071585 8.466926 7.874925 11.877308 8.739331 29 C 6.522918 8.911641 8.507867 12.898906 9.517927 30 C 5.829156 8.135068 7.910533 12.682321 9.047115 31 C 4.500091 6.782013 6.560210 11.426444 7.714705 32 H 7.059198 8.501330 7.732666 10.104579 8.038605 33 H 5.474141 7.182655 7.017622 11.440382 8.010759 34 H 2.470425 4.214255 3.203606 7.088306 3.802837 35 H 2.117630 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718490 2.721967 4.570564 2.155806 38 H 6.851477 5.050258 4.634624 2.667530 3.396653 39 H 6.157534 5.876048 4.619404 2.667717 3.397224 40 H 3.756313 4.032636 2.677028 4.580287 2.144395 41 H 4.847981 7.102680 6.268752 9.801521 6.920592 42 H 7.580112 9.971403 9.579876 13.921227 10.586383 43 H 6.474585 8.684623 8.601603 13.555090 9.808996 44 H 3.044610 4.662542 4.599581 9.535384 5.743994 45 H 2.631754 3.929843 3.455182 7.854304 4.314502 46 H 2.745161 4.782409 4.140502 8.473164 5.014432 47 H 2.699096 4.526507 4.395815 9.382246 5.560888 48 H 3.427877 5.713618 5.374986 10.150583 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015541 9.053888 8.999616 7.885101 6.674498 27 C 8.706687 9.619032 9.369464 8.139138 7.046846 28 C 10.083673 11.000518 10.733015 9.484347 8.412940 29 C 10.820411 11.834008 11.694291 10.505181 9.356480 30 C 10.279618 11.387070 11.407699 10.316560 9.085722 31 C 8.923626 10.050464 10.126509 9.085009 7.826029 32 H 8.965854 9.529530 9.243830 8.345774 7.704962 33 H 8.978175 10.028509 10.214709 9.380376 8.252627 34 H 5.149306 6.027677 5.844192 4.703432 3.517945 35 H 6.802463 8.064198 8.377843 7.511501 6.139670 36 H 2.909844 4.235142 5.267311 5.289038 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286482 9.087166 8.705465 7.418719 6.423851 42 H 11.894973 12.899910 12.734428 11.525911 10.396924 43 H 10.990479 12.148142 12.253539 11.212363 9.951690 44 H 6.707924 7.877662 8.206618 7.445498 6.197671 45 H 5.310445 6.355960 6.568097 5.796653 4.630887 46 H 6.362764 7.338500 7.212667 6.061760 4.842049 47 H 6.749242 7.894697 8.044761 7.085150 5.784569 48 H 7.780719 8.868352 8.852779 7.736759 6.467212 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138712 5.137720 5.712981 6.259750 6.255318 33 H 3.393820 4.307377 4.737011 4.448391 3.557918 34 H 3.181748 3.591565 4.973219 5.854986 5.614912 35 H 2.709667 3.938211 4.876672 4.949808 4.038890 36 H 7.234995 8.256616 9.528873 9.938508 9.113504 37 H 8.326238 9.154267 10.513621 11.135744 10.472753 38 H 10.034508 10.646482 12.028875 12.830303 12.335226 39 H 8.101109 8.172888 9.469785 10.584757 10.536180 40 H 5.845693 6.097756 7.445964 8.444785 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898870 4.197633 5.176199 5.236980 4.263423 45 H 3.443757 4.433332 5.668848 6.124753 5.451765 46 H 3.360051 3.611752 4.716648 5.485277 5.324363 47 H 3.995960 4.611083 5.522631 5.913007 5.448150 48 H 2.664148 3.038888 3.795304 4.214928 3.949900 31 32 33 34 35 31 C 0.000000 32 H 5.717702 0.000000 33 H 2.931978 4.152748 0.000000 34 H 4.416208 5.388168 5.246180 0.000000 35 H 2.804241 7.004612 4.399273 3.488800 0.000000 36 H 7.763645 9.348750 8.016733 5.250628 5.199768 37 H 9.098676 9.414677 9.050737 5.696857 6.828810 38 H 10.984073 10.350851 10.832884 7.057685 8.936621 39 H 9.377384 8.350040 9.752860 4.963957 8.038075 40 H 7.067301 7.169704 7.724700 2.691079 5.585021 41 H 3.358320 5.064664 5.006651 3.154343 4.414024 42 H 3.376735 6.943339 5.222157 6.904328 5.947146 43 H 2.129379 6.934044 3.785019 6.532446 4.530449 44 H 2.971943 5.153367 2.541327 3.533702 2.451206 45 H 4.130999 4.682243 3.705222 2.395403 3.255567 46 H 4.353286 7.438481 6.391931 2.552962 3.054030 47 H 4.500956 8.579700 6.691645 3.837357 2.508584 48 H 3.199583 7.595304 5.774903 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686208 2.449350 0.000000 39 H 6.304012 4.943497 4.291478 0.000000 40 H 4.768734 4.285786 4.942306 2.466018 0.000000 41 H 8.175935 8.844837 10.138314 7.348496 5.422763 42 H 10.993712 12.213749 13.900978 11.566776 9.466307 43 H 9.610298 11.099049 13.062618 11.485737 9.182454 44 H 5.522562 6.719406 8.685092 7.983103 5.777179 45 H 4.826472 5.503078 7.206545 6.318456 4.272220 46 H 5.800026 6.802184 8.358561 6.287354 3.970853 47 H 5.429677 6.936653 8.818367 7.499772 5.133096 48 H 6.718205 8.072421 9.857044 7.990547 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657601 6.246445 4.715543 0.000000 45 H 4.478308 7.181636 6.118504 1.767090 0.000000 46 H 3.371536 6.436945 6.187943 4.651627 4.331888 47 H 4.720233 6.816450 6.074751 4.766730 4.906396 48 H 3.315811 5.104024 4.705312 4.427659 4.776958 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389103 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6474839497 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6076319180 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000022 -0.000014 0.000015 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1466. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000107 0.000005702 0.000002238 2 9 0.000002760 0.000004341 0.000002109 3 9 -0.000002895 -0.000002362 -0.000001133 4 8 -0.000000954 -0.000001378 -0.000000636 5 7 0.000004613 -0.000001283 0.000000146 6 7 0.000005041 -0.000003719 -0.000000697 7 7 0.000007221 -0.000003294 -0.000000271 8 7 -0.000001335 0.000001172 0.000000405 9 7 -0.000003537 -0.000007557 -0.000003256 10 6 0.000006101 -0.000004745 -0.000001022 11 6 0.000006565 -0.000000536 0.000000035 12 6 0.000003018 0.000000495 0.000000623 13 6 0.000000244 0.000000688 0.000000523 14 6 -0.000001121 0.000003131 0.000001051 15 6 -0.000004054 0.000003365 0.000000792 16 6 -0.000001012 0.000003266 0.000001125 17 6 -0.000000195 0.000004100 0.000001546 18 6 -0.000001156 0.000001698 0.000000496 19 6 -0.000003574 -0.000005633 -0.000002967 20 6 -0.000001646 -0.000000225 -0.000000333 21 6 -0.000000845 -0.000000046 -0.000000069 22 6 -0.000001218 -0.000001957 -0.000000930 23 6 -0.000002549 -0.000004066 -0.000001821 24 6 -0.000003496 -0.000004231 -0.000001861 25 6 -0.000002854 -0.000002397 -0.000001206 26 6 0.000000262 0.000000722 0.000000462 27 6 -0.000001082 -0.000000919 -0.000000685 28 6 -0.000001338 -0.000000696 -0.000000618 29 6 -0.000000043 0.000000935 0.000000514 30 6 0.000001432 0.000002747 0.000001048 31 6 0.000001311 0.000002824 0.000001006 32 1 0.000006563 -0.000006725 -0.000001754 33 1 0.000006871 0.000000869 0.000001180 34 1 -0.000001385 -0.000001122 -0.000000672 35 1 -0.000000141 0.000004796 0.000001805 36 1 0.000000128 0.000004829 0.000001869 37 1 0.000000155 0.000001576 0.000000620 38 1 -0.000000793 -0.000001702 -0.000000790 39 1 -0.000004483 -0.000005835 -0.000002796 40 1 -0.000003530 -0.000002525 -0.000001427 41 1 -0.000002304 -0.000002257 -0.000001099 42 1 -0.000000187 0.000001037 0.000000432 43 1 0.000002424 0.000004145 0.000001925 44 1 0.000004024 0.000002405 0.000001423 45 1 0.000003158 0.000000009 0.000000438 46 1 -0.000005039 0.000001771 0.000000074 47 1 -0.000005001 0.000005077 0.000001356 48 1 -0.000004231 0.000003510 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007557 RMS 0.000002799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000388 RMS 0.000000081 Search for a local minimum. Step number 78 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 78 DE= -1.09D-11 DEPred=-1.21D-11 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00214 0.00229 0.00290 0.00344 0.00692 Eigenvalues --- 0.00845 0.01134 0.01343 0.01687 0.01769 Eigenvalues --- 0.01822 0.01889 0.01958 0.02112 0.02125 Eigenvalues --- 0.02184 0.02193 0.02230 0.02239 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02298 0.02313 0.02317 0.02326 0.02554 Eigenvalues --- 0.02595 0.02679 0.03585 0.03835 0.04721 Eigenvalues --- 0.04838 0.04974 0.05377 0.05451 0.05600 Eigenvalues --- 0.05697 0.05944 0.05979 0.06552 0.06927 Eigenvalues --- 0.07531 0.08294 0.08451 0.09616 0.12759 Eigenvalues --- 0.14990 0.15542 0.15804 0.15894 0.15986 Eigenvalues --- 0.16000 0.16001 0.16003 0.16006 0.16014 Eigenvalues --- 0.16027 0.16078 0.16170 0.16487 0.17113 Eigenvalues --- 0.19220 0.19490 0.20810 0.22055 0.22254 Eigenvalues --- 0.22825 0.22873 0.23129 0.23622 0.24030 Eigenvalues --- 0.24266 0.24649 0.24955 0.25001 0.25067 Eigenvalues --- 0.25251 0.25683 0.25834 0.26447 0.26491 Eigenvalues --- 0.29488 0.30042 0.30509 0.31354 0.32613 Eigenvalues --- 0.33751 0.34196 0.34852 0.34953 0.34995 Eigenvalues --- 0.35067 0.35142 0.35383 0.35848 0.35950 Eigenvalues --- 0.35988 0.36010 0.36041 0.36077 0.36179 Eigenvalues --- 0.36409 0.36494 0.36634 0.37276 0.38549 Eigenvalues --- 0.39195 0.40369 0.41466 0.42433 0.42921 Eigenvalues --- 0.43241 0.43922 0.46120 0.46318 0.46954 Eigenvalues --- 0.47129 0.47347 0.47627 0.47999 0.48355 Eigenvalues --- 0.48842 0.49506 0.50637 0.52233 0.52829 Eigenvalues --- 0.53492 0.53780 0.54531 0.55811 0.60189 Eigenvalues --- 0.63608 0.67417 1.29114 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-9.29646221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13653066D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000048 0.000004 NO Predicted change in Energy=-3.802052D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103210 6.706970 2 9 0 -1.697979 11.030847 3.033306 3 9 0 2.321154 9.169681 -0.074232 4 8 0 1.177311 8.315318 4.492348 5 7 0 1.079636 11.286676 4.980771 6 7 0 2.365433 11.070336 5.325532 7 7 0 2.158577 13.025059 4.211875 8 7 0 -0.480506 7.326297 6.511773 9 7 0 3.577038 4.014983 12.028583 10 6 0 2.968295 12.140100 4.844136 11 6 0 0.977255 12.448360 4.315556 12 6 0 0.046904 10.313811 5.240853 13 6 0 0.063481 9.133614 4.239506 14 6 0 -1.258128 8.319259 4.395882 15 6 0 -1.262493 7.089580 3.487097 16 6 0 -1.427895 7.895383 5.824325 17 6 0 -2.170516 7.374884 8.072301 18 6 0 -0.877199 7.027850 7.795479 19 6 0 2.820721 4.525134 11.313063 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209351 6.270759 10.078598 22 6 0 0.686381 5.659847 10.934075 23 6 0 1.889803 5.153189 10.432552 24 6 0 2.181346 5.264805 9.070372 25 6 0 1.275688 5.875459 8.223207 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221338 9.171609 1.995015 28 6 0 1.317709 9.627940 0.693633 29 6 0 0.424065 10.533381 0.153378 30 6 0 -0.604304 11.000347 0.960174 31 6 0 -0.697947 10.542404 2.259035 32 1 0 4.028988 12.289456 4.960320 33 1 0 0.037494 12.824257 3.946769 34 1 0 0.991858 7.854078 5.328296 35 1 0 -2.085135 8.975075 4.125307 36 1 0 -2.727342 7.232261 8.982032 37 1 0 -1.127542 6.672569 10.482524 38 1 0 0.464517 5.577966 11.988017 39 1 0 3.110639 4.872246 8.683962 40 1 0 1.494870 5.956644 7.169162 41 1 0 1.937682 8.464731 2.381710 42 1 0 0.534556 10.864818 -0.868156 43 1 0 -1.328851 11.713559 0.596323 44 1 0 -0.907566 10.831527 5.209435 45 1 0 0.199123 9.921048 6.243299 46 1 0 -0.412069 6.452174 3.721673 47 1 0 -2.178019 6.518110 3.627612 48 1 0 -1.197658 7.387404 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382585 3.401943 5.619261 3.012817 0.000000 6 N 6.201945 4.665531 5.724674 3.113833 1.348680 7 N 7.487681 4.498770 5.767242 4.819046 2.185702 8 N 2.551101 5.225483 7.390726 2.793671 4.523561 9 N 9.328373 12.568340 13.214624 9.002577 10.430061 10 C 7.364357 5.126760 5.782086 4.237963 2.077026 11 C 6.297005 3.287915 5.641456 4.141656 1.342573 12 C 3.966823 2.903795 5.893333 2.414964 1.442444 13 C 3.993445 2.856073 4.868955 1.405047 2.493535 14 C 2.844647 3.066398 5.789334 2.437352 3.822669 15 C 3.752985 3.991135 5.463736 2.909571 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301181 17 C 1.711870 6.243464 9.474302 4.990834 5.951736 18 C 2.538386 6.275027 8.760664 4.097469 5.467117 19 C 8.171588 11.458505 12.308204 7.974237 9.425908 20 C 3.975442 7.546965 9.488461 4.771020 6.242616 21 C 4.688199 8.631952 10.857585 6.108129 7.266962 22 C 6.059624 9.846571 11.669371 6.984868 8.201077 23 C 6.749036 10.107814 11.256588 6.767032 8.246086 24 C 6.283986 9.205574 9.944415 5.592139 7.362169 25 C 4.971894 7.896569 8.988459 4.458912 6.311346 26 C 5.204105 2.363733 3.615437 2.349629 2.869895 27 C 6.352217 3.613479 2.343369 2.640425 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603004 29 C 7.740920 3.611721 2.347430 4.930907 4.929599 30 C 6.833822 2.344127 3.602726 4.781191 4.368391 31 C 5.531200 1.355778 4.055055 3.669359 3.334904 32 H 8.283840 6.172166 6.164123 4.913739 3.115231 33 H 6.208946 2.657556 5.894020 4.682667 2.125883 34 H 4.138771 4.753321 5.717092 0.972596 3.451261 35 H 2.844880 2.359779 6.090105 3.348665 4.011371 36 H 2.442370 7.132755 10.547836 6.047859 6.851383 37 H 4.410475 8.649326 11.383065 6.625193 7.512050 38 H 6.753046 10.705007 12.721846 8.011631 9.059207 39 H 7.106784 9.642671 9.787605 5.758657 7.680072 40 H 4.915170 7.283346 7.967001 3.581831 5.776738 41 H 6.501281 4.497506 2.583729 2.248395 3.931251 42 H 8.764867 4.498131 2.587612 5.970602 5.889400 43 H 7.269885 2.557583 4.499277 5.745250 5.020600 44 H 3.696808 2.323794 6.411201 3.345480 2.051443 45 H 3.624922 3.890335 6.706620 2.569251 2.057721 46 H 4.223807 4.805378 5.409643 2.567367 5.213724 47 H 3.538356 4.576946 6.401331 3.903327 5.931490 48 H 4.648444 3.724848 4.678739 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688062 0.000000 9 N 9.806981 12.012261 7.606816 0.000000 10 C 1.318931 1.355931 6.152068 10.862981 0.000000 11 C 2.201372 1.318656 5.760552 11.720559 2.082946 12 C 2.440303 3.587314 3.289169 9.910113 3.468032 13 C 3.198332 4.419676 2.953898 9.960682 4.224036 14 C 4.643583 5.818271 2.463263 10.008184 5.715104 15 C 5.691054 6.889044 3.133082 10.287428 6.726728 16 C 4.971766 6.463463 1.301534 8.865646 6.189094 17 C 6.463431 8.097433 2.300813 7.744383 7.715939 18 C 5.740818 7.617392 1.376349 6.843739 7.045094 19 C 8.882426 11.095676 6.465060 1.159412 9.992823 20 C 6.220454 8.289008 2.455742 5.377784 7.515786 21 C 7.228906 9.254517 3.729601 4.819513 8.482110 22 C 7.971722 10.079765 4.867795 3.501346 9.180858 23 C 7.830741 10.036702 5.070826 2.586424 9.011685 24 C 6.910999 9.155712 4.228669 3.501574 8.108640 25 C 6.047381 8.245426 2.849237 4.820629 7.316336 26 C 3.621390 4.165713 4.409970 11.310405 4.258634 27 C 4.000807 4.543342 5.167451 11.524434 4.470043 28 C 4.963136 4.962409 6.510138 12.848772 5.124652 29 C 5.550532 5.068371 7.178637 13.908675 5.572958 30 C 5.280207 4.722979 6.658395 13.740036 5.398857 31 C 4.366510 4.258742 5.336329 12.503071 4.762007 32 H 2.094528 2.144695 6.882985 10.891808 1.077439 33 H 3.224364 2.146997 6.088936 12.467854 3.140531 34 H 3.497289 5.417256 1.961384 8.143442 4.744544 35 H 5.063420 5.866768 3.314894 10.914416 6.005936 36 H 7.350998 8.954503 3.340553 7.705683 8.581920 37 H 7.624683 9.511769 4.075890 5.620154 8.857833 38 H 8.841285 10.899423 5.825717 3.483152 10.018261 39 H 7.088774 9.347425 4.861800 3.484094 8.221085 40 H 5.505152 7.690808 2.492031 5.632002 6.768445 41 H 3.954521 4.918830 4.919460 10.749414 4.542471 42 H 6.461898 5.754199 8.247111 14.916528 6.338747 43 H 6.035469 5.191763 7.413522 14.629845 6.057336 44 H 3.283753 3.899736 3.763655 10.633801 4.107080 45 H 2.618408 4.195358 2.695683 8.930925 3.814468 46 H 5.622659 7.074696 2.924626 9.531927 6.711131 47 H 6.651966 7.841416 3.442834 10.486307 7.718241 48 H 5.879936 6.795549 4.132806 11.228140 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439230 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503811 1.499648 2.477763 17 C 7.054201 4.644496 4.772231 3.903890 4.682948 18 C 6.703043 4.263521 4.238403 3.656515 4.326016 19 C 10.730377 8.835982 8.881198 8.881430 9.192103 20 C 7.544422 5.242694 5.249835 4.912716 5.438184 21 C 8.531321 6.309969 6.508868 6.131031 6.725136 22 C 9.485426 7.381130 7.567847 7.321308 7.829413 23 C 9.563990 7.548644 7.585055 7.508319 7.869302 24 C 8.698366 6.686817 6.541430 6.558242 6.809023 25 C 7.652570 5.486649 5.287239 5.200077 5.508828 26 C 3.289609 2.527682 1.516853 2.516190 3.004268 27 C 4.022633 3.635847 2.525830 3.555055 3.567992 28 C 4.603151 4.771014 3.793503 4.696193 4.572106 29 C 4.614854 5.106159 4.334260 5.072568 5.081135 30 C 3.982041 4.384018 3.832055 4.406791 4.702409 31 C 3.266227 3.081930 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.119000 6.635861 7.563654 33 H 1.077243 2.824373 3.702326 4.709071 5.898117 34 H 4.704602 2.636450 1.919521 2.479561 3.009413 35 H 4.634451 2.753588 2.157482 1.089609 2.153866 36 H 7.918821 5.584695 5.821975 4.936895 5.688625 37 H 8.707550 6.489459 6.815464 6.306811 7.009145 38 H 10.311735 8.253899 8.534805 8.253648 8.805293 39 H 9.001767 7.131066 6.870053 7.025358 7.144806 40 H 7.110089 4.979948 4.552460 4.566402 4.737530 41 H 4.531167 3.894719 2.722396 3.780376 3.654317 42 H 5.438240 6.153162 5.413612 6.115855 6.037387 43 H 4.437425 5.042187 4.676268 5.095382 5.453637 44 H 2.639265 1.086292 2.183255 2.663880 4.134560 45 H 3.272459 1.087350 2.157228 2.846446 4.213095 46 H 6.183620 4.175021 2.772079 2.157864 1.088362 47 H 6.752546 4.686168 3.498514 2.163464 1.088353 48 H 5.818356 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140542 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722788 10.258275 6.734839 27 C 4.828127 7.187928 6.530309 10.534409 7.363120 28 C 6.071581 8.466919 7.874916 11.877288 8.739319 29 C 6.522916 8.911639 8.507863 12.898898 9.517922 30 C 5.829157 8.135070 7.910537 12.682330 9.047121 31 C 4.500093 6.782013 6.560216 11.426460 7.714715 32 H 7.059175 8.501252 7.732612 10.104551 8.038555 33 H 5.474156 7.182688 7.017661 11.440459 8.010811 34 H 2.470417 4.214238 3.203594 7.088304 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050262 4.634624 2.667530 3.396653 39 H 6.157530 5.876046 4.619403 2.667716 3.397224 40 H 3.756308 4.032632 2.677025 4.580286 2.144395 41 H 4.847975 7.102667 6.268737 9.801492 6.920572 42 H 7.580110 9.971401 9.579872 13.921216 10.586376 43 H 6.474587 8.684627 8.601610 13.555107 9.809007 44 H 3.044630 4.662556 4.599620 9.535460 5.744048 45 H 2.631738 3.929808 3.455188 7.854374 4.314537 46 H 2.745160 4.782416 4.140489 8.473112 5.014403 47 H 2.699095 4.526519 4.395803 9.382192 5.560859 48 H 3.427877 5.713624 5.374977 10.150543 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999619 7.885110 6.674506 27 C 8.706670 9.619014 9.369449 8.139128 7.046839 28 C 10.083657 11.000499 10.732998 9.484333 8.412929 29 C 10.820404 11.834000 11.694284 10.505176 9.356476 30 C 10.279623 11.387076 11.407707 10.316570 9.085731 31 C 8.923634 10.050474 10.126523 9.085026 7.826044 32 H 8.965768 9.529453 9.243794 8.345779 7.704963 33 H 8.978229 10.028573 10.214780 9.380444 8.252687 34 H 5.149288 6.027663 5.844189 4.703441 3.517955 35 H 6.802467 8.064202 8.377845 7.511501 6.139669 36 H 2.909849 4.235146 5.267313 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286455 9.087137 8.705438 7.418699 6.423835 42 H 11.894965 12.899900 12.734418 11.525902 10.396916 43 H 10.990490 12.148156 12.253554 11.212378 9.951703 44 H 6.707970 7.877718 8.206690 7.445577 6.197744 45 H 5.310460 6.355992 6.568160 5.796737 4.630963 46 H 6.362743 7.338468 7.212620 6.061702 4.841997 47 H 6.749226 7.894669 8.044712 7.085088 5.784513 48 H 7.780705 8.868330 8.852744 7.736716 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138770 5.137792 5.713084 6.259869 6.255427 33 H 3.393748 4.307281 4.736907 4.448299 3.557851 34 H 3.181747 3.591561 4.973215 5.854983 5.614912 35 H 2.709670 3.938215 4.876676 4.949811 4.038893 36 H 7.234989 8.256607 9.528866 9.938506 9.113506 37 H 8.326230 9.154248 10.513604 11.135736 10.472755 38 H 10.034504 10.646461 12.028855 12.830295 12.335231 39 H 8.101122 8.172882 9.469773 10.584753 10.536192 40 H 5.845707 6.097755 7.445957 8.444783 8.270248 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236969 4.263413 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360044 3.611743 4.716635 5.485262 5.324350 47 H 3.995957 4.611080 5.522625 5.912998 5.448142 48 H 2.664145 3.038887 3.795299 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717783 0.000000 33 H 2.931922 4.152748 0.000000 34 H 4.416209 5.388148 5.246152 0.000000 35 H 2.804244 7.004632 4.399277 3.488797 0.000000 36 H 7.763645 9.348657 8.016772 5.250610 5.199771 37 H 9.098678 9.414561 9.050783 5.696832 6.828816 38 H 10.984082 10.350752 10.832948 7.057667 8.936626 39 H 9.377405 8.350083 9.752933 4.963976 8.038073 40 H 7.067318 7.169745 7.724757 2.691108 5.585017 41 H 3.358320 5.064713 5.006554 3.154338 4.414027 42 H 3.376735 6.943471 5.222066 6.904325 5.947149 43 H 2.129379 6.934159 3.784974 6.532446 4.530451 44 H 2.971934 5.153366 2.541346 3.533715 2.451208 45 H 4.131001 4.682228 3.705239 2.395417 3.255548 46 H 4.353277 7.438487 6.391887 2.552956 3.054030 47 H 4.500951 8.579713 6.691625 3.837350 2.508585 48 H 3.199572 7.595344 5.774853 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175921 8.844808 10.138282 7.348480 5.422755 42 H 10.993710 12.213741 13.900968 11.566767 9.466301 43 H 9.610303 11.099058 13.062632 11.485754 9.182466 44 H 5.522571 6.719434 8.685142 7.983192 5.777258 45 H 4.826431 5.503062 7.206566 6.318558 4.272316 46 H 5.800036 6.802176 8.358534 6.287286 3.970787 47 H 5.429695 6.936655 8.818347 7.499697 5.133024 48 H 6.718214 8.072419 9.857026 7.990494 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246434 4.715534 0.000000 45 H 4.478315 7.181644 6.118507 1.767090 0.000000 46 H 3.371529 6.436929 6.187930 4.651633 4.331886 47 H 4.720233 6.816441 6.074742 4.766737 4.906384 48 H 3.315816 5.104011 4.705296 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467995756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069475549 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000039 0.000019 -0.000019 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 545. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 545. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000114 0.000005661 0.000002184 2 9 0.000003042 0.000004265 0.000001907 3 9 -0.000002657 -0.000002449 -0.000001375 4 8 -0.000001104 -0.000001209 -0.000000700 5 7 0.000005157 -0.000000975 -0.000000005 6 7 0.000004304 -0.000003802 -0.000001075 7 7 0.000007221 -0.000002814 -0.000000372 8 7 -0.000001493 0.000001303 0.000000337 9 7 -0.000003612 -0.000007447 -0.000003271 10 6 0.000006311 -0.000004969 -0.000000919 11 6 0.000006304 -0.000001209 0.000000708 12 6 0.000003217 0.000000635 0.000000621 13 6 0.000000228 0.000000685 0.000000116 14 6 -0.000001106 0.000003260 0.000001118 15 6 -0.000004059 0.000003430 0.000000846 16 6 -0.000000913 0.000003089 0.000001166 17 6 -0.000000379 0.000003990 0.000001480 18 6 -0.000000982 0.000001745 0.000000420 19 6 -0.000003403 -0.000005784 -0.000002872 20 6 -0.000001614 -0.000000271 -0.000000186 21 6 -0.000000925 -0.000000032 -0.000000137 22 6 -0.000001329 -0.000001917 -0.000000956 23 6 -0.000002508 -0.000004079 -0.000001802 24 6 -0.000003429 -0.000004228 -0.000001911 25 6 -0.000002868 -0.000002361 -0.000001280 26 6 0.000000261 0.000000877 0.000000171 27 6 -0.000001413 -0.000000821 -0.000000322 28 6 -0.000001256 -0.000000927 -0.000000175 29 6 -0.000000095 0.000001141 0.000000225 30 6 0.000001242 0.000002805 0.000001345 31 6 0.000001343 0.000002581 0.000001406 32 1 0.000006678 -0.000006655 -0.000001823 33 1 0.000006910 0.000000885 0.000001219 34 1 -0.000001336 -0.000001295 -0.000000515 35 1 -0.000000102 0.000004764 0.000001818 36 1 0.000000115 0.000004878 0.000001915 37 1 0.000000168 0.000001540 0.000000617 38 1 -0.000000816 -0.000001711 -0.000000735 39 1 -0.000004466 -0.000005797 -0.000002801 40 1 -0.000003511 -0.000002501 -0.000001398 41 1 -0.000002350 -0.000002227 -0.000001222 42 1 -0.000000177 0.000001085 0.000000298 43 1 0.000002437 0.000004168 0.000001888 44 1 0.000004043 0.000002316 0.000001363 45 1 0.000003119 0.000000101 0.000000442 46 1 -0.000005046 0.000001755 0.000000072 47 1 -0.000005010 0.000005016 0.000001328 48 1 -0.000004254 0.000003506 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000081 Search for a local minimum. Step number 79 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 DE= -2.73D-11 DEPred=-3.80D-11 R= 7.18D-01 Trust test= 7.18D-01 RLast= 1.70D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00118 0.00239 0.00320 0.00368 0.00699 Eigenvalues --- 0.00843 0.01152 0.01363 0.01688 0.01774 Eigenvalues --- 0.01834 0.01909 0.01966 0.02112 0.02124 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02287 Eigenvalues --- 0.02300 0.02313 0.02317 0.02328 0.02563 Eigenvalues --- 0.02595 0.02718 0.03584 0.03876 0.04724 Eigenvalues --- 0.04843 0.04995 0.05382 0.05460 0.05602 Eigenvalues --- 0.05698 0.05975 0.06053 0.06556 0.07107 Eigenvalues --- 0.07563 0.08329 0.08501 0.09630 0.12773 Eigenvalues --- 0.14969 0.15593 0.15807 0.15899 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16019 Eigenvalues --- 0.16026 0.16082 0.16171 0.16479 0.17092 Eigenvalues --- 0.19253 0.19513 0.20884 0.22057 0.22276 Eigenvalues --- 0.22840 0.22921 0.23148 0.23618 0.24046 Eigenvalues --- 0.24302 0.24657 0.24955 0.25003 0.25099 Eigenvalues --- 0.25252 0.25675 0.25843 0.26477 0.26533 Eigenvalues --- 0.29549 0.30050 0.30527 0.31376 0.32628 Eigenvalues --- 0.33761 0.34171 0.34856 0.34959 0.35001 Eigenvalues --- 0.35072 0.35147 0.35388 0.35850 0.35950 Eigenvalues --- 0.35989 0.36008 0.36038 0.36079 0.36198 Eigenvalues --- 0.36415 0.36495 0.36628 0.37294 0.38583 Eigenvalues --- 0.39254 0.40320 0.41556 0.42409 0.42933 Eigenvalues --- 0.43306 0.43856 0.46131 0.46324 0.46956 Eigenvalues --- 0.47106 0.47341 0.47637 0.48007 0.48370 Eigenvalues --- 0.48845 0.49528 0.50672 0.52286 0.52829 Eigenvalues --- 0.53621 0.53842 0.54564 0.55839 0.60196 Eigenvalues --- 0.63687 0.67434 1.29170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.37891648D-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: 0.41553 0.58447 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21679 A15 1.97137 0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93274 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 0.00000 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0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-5.602071D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103182 6.706958 2 9 0 -1.697962 11.030861 3.033326 3 9 0 2.321138 9.169680 -0.074244 4 8 0 1.177308 8.315294 4.492335 5 7 0 1.079653 11.286661 4.980766 6 7 0 2.365460 11.070307 5.325479 7 7 0 2.158577 13.025058 4.211876 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015026 12.028607 10 6 0 2.968311 12.140080 4.844089 11 6 0 0.977255 12.448361 4.315581 12 6 0 0.046924 10.313795 5.240858 13 6 0 0.063485 9.133604 4.239504 14 6 0 -1.258130 8.319259 4.395881 15 6 0 -1.262509 7.089585 3.487091 16 6 0 -1.427898 7.895378 5.824323 17 6 0 -2.170528 7.374857 8.072290 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820724 4.525166 11.313082 20 6 0 0.069097 6.385311 8.712490 21 6 0 -0.209374 6.270731 10.078593 22 6 0 0.686360 5.659830 10.934076 23 6 0 1.889803 5.153210 10.432565 24 6 0 2.181364 5.264851 9.070391 25 6 0 1.275703 5.875494 8.223221 26 6 0 0.192756 9.629653 2.811896 27 6 0 1.221332 9.171602 1.995008 28 6 0 1.317701 9.627942 0.693628 29 6 0 0.424064 10.533397 0.153385 30 6 0 -0.604297 11.000367 0.960189 31 6 0 -0.697939 10.542415 2.259047 32 1 0 4.029008 12.289429 4.960242 33 1 0 0.037485 12.824272 3.946833 34 1 0 0.991857 7.854058 5.328285 35 1 0 -2.085133 8.975083 4.125312 36 1 0 -2.727359 7.232225 8.982017 37 1 0 -1.127581 6.672511 10.482512 38 1 0 0.464482 5.577928 11.988014 39 1 0 3.110673 4.872321 8.683990 40 1 0 1.494901 5.956699 7.169180 41 1 0 1.937670 8.464714 2.381694 42 1 0 0.534553 10.864841 -0.868147 43 1 0 -1.328839 11.713589 0.596347 44 1 0 -0.907546 10.831513 5.209455 45 1 0 0.199156 9.921027 6.243299 46 1 0 -0.412090 6.452170 3.721659 47 1 0 -2.178040 6.518122 3.627606 48 1 0 -1.197676 7.387413 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215470 4.784555 0.000000 5 N 5.382612 3.401926 5.619255 3.012826 0.000000 6 N 6.201986 4.665503 5.724628 3.113829 1.348680 7 N 7.487701 4.498743 5.767252 4.819068 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523556 9 N 9.328374 12.568321 13.214642 9.002578 10.430038 10 C 7.364392 5.126728 5.782051 4.237972 2.077026 11 C 6.297018 3.287898 5.641484 4.141679 1.342573 12 C 3.966847 2.903792 5.893332 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752970 3.991137 5.463737 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955947 4.301186 17 C 1.711870 6.243464 9.474306 4.990843 5.951757 18 C 2.538386 6.275021 8.760671 4.097475 5.467124 19 C 8.171588 11.458488 12.308221 7.974238 9.425888 20 C 3.975442 7.546955 9.488471 4.771024 6.242613 21 C 4.688197 8.631948 10.857601 6.108143 7.266980 22 C 6.059623 9.846563 11.669389 6.984879 8.201086 23 C 6.749036 10.107798 11.256604 6.767035 8.246071 24 C 6.283987 9.205553 9.944425 5.592131 7.362133 25 C 4.971896 7.896550 8.988466 4.458903 6.311313 26 C 5.204111 2.363733 3.615437 2.349629 2.869888 27 C 6.352220 3.613478 2.343370 2.640425 3.661734 28 C 7.503056 4.066521 1.344068 4.021558 4.602995 29 C 7.740922 3.611721 2.347430 4.930907 4.929585 30 C 6.833825 2.344127 3.602726 4.781191 4.368374 31 C 5.531206 1.355778 4.055056 3.669359 3.334889 32 H 8.283881 6.172130 6.164066 4.913743 3.115231 33 H 6.208945 2.657554 5.894080 4.682697 2.125883 34 H 4.138780 4.753319 5.717095 0.972596 3.451267 35 H 2.844880 2.359778 6.090103 3.348664 4.011366 36 H 2.442369 7.132757 10.547840 6.047869 6.851409 37 H 4.410473 8.649330 11.383084 6.625214 7.512088 38 H 6.753044 10.705002 12.721868 8.011647 9.059227 39 H 7.106786 9.642644 9.787611 5.758640 7.680018 40 H 4.915174 7.283322 7.967001 3.581806 5.776684 41 H 6.501284 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889385 43 H 7.269889 2.557584 4.499278 5.745250 5.020580 44 H 3.696822 2.323798 6.411207 3.345480 2.051442 45 H 3.624961 3.890336 6.706615 2.569248 2.057723 46 H 4.223793 4.805380 5.409646 2.567364 5.213727 47 H 3.538332 4.576948 6.401332 3.903325 5.931489 48 H 4.648430 3.724852 4.678740 3.271835 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688060 0.000000 9 N 9.806979 12.012244 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862981 0.000000 11 C 2.201372 1.318656 5.760543 11.720529 2.082946 12 C 2.440303 3.587314 3.289156 9.910084 3.468032 13 C 3.198320 4.419682 2.953894 9.960675 4.224031 14 C 4.643578 5.818271 2.463265 10.008187 5.715100 15 C 5.691044 6.889047 3.133093 10.287452 6.726722 16 C 4.971779 6.463466 1.301534 8.865647 6.189104 17 C 6.463476 8.097452 2.300813 7.744383 7.715978 18 C 5.740845 7.617400 1.376349 6.843739 7.045117 19 C 8.882428 11.095662 6.465062 1.159412 9.992826 20 C 6.220475 8.289010 2.455742 5.377784 7.515805 21 C 7.228956 9.254539 3.729602 4.819513 8.482156 22 C 7.971763 10.079780 4.867797 3.501345 9.180898 23 C 7.830749 10.036693 5.070827 2.586423 9.011693 24 C 6.910975 9.155681 4.228669 3.501574 8.108618 25 C 6.047360 8.245399 2.849238 4.820629 7.316316 26 C 3.621357 4.165713 4.409969 11.310402 4.258610 27 C 4.000769 4.543352 5.167454 11.524442 4.470018 28 C 4.963089 4.962412 6.510141 12.848782 5.124614 29 C 5.550482 5.068358 7.178638 13.908678 5.572910 30 C 5.280162 4.722956 6.658393 13.740031 5.398810 31 C 4.366473 4.258724 5.336325 12.503062 4.761970 32 H 2.094528 2.144695 6.882996 10.891822 1.077439 33 H 3.224365 2.146996 6.088920 12.467813 3.140531 34 H 3.497292 5.417273 1.961385 8.143442 4.744555 35 H 5.063412 5.866758 3.314893 10.914415 6.005925 36 H 7.351051 8.954526 3.340553 7.705683 8.581967 37 H 7.624758 9.511811 4.075892 5.620153 8.857904 38 H 8.841341 10.899450 5.825719 3.483151 10.018316 39 H 7.088721 9.347374 4.861800 3.484095 8.221036 40 H 5.505097 7.690761 2.492031 5.632002 6.768396 41 H 3.954490 4.918851 4.919465 10.749428 4.542458 42 H 6.461845 5.754183 8.247113 14.916534 6.338695 43 H 6.035424 5.191730 7.413519 14.629836 6.057285 44 H 3.283755 3.899732 3.763632 10.633760 4.107080 45 H 2.618418 4.195357 2.695669 8.930887 3.814474 46 H 5.622652 7.074708 2.924641 9.531958 6.711131 47 H 6.651959 7.841417 3.442847 10.486338 7.718236 48 H 5.879916 6.795550 4.132816 11.228165 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365698 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644509 4.772238 3.903890 4.682941 18 C 6.703039 4.263518 4.238404 3.656516 4.326020 19 C 10.730350 8.835954 8.881192 8.881433 9.192126 20 C 7.544411 5.242681 5.249833 4.912718 5.438196 21 C 8.531325 6.309971 6.508875 6.131034 6.725141 22 C 9.485423 7.381125 7.567851 7.321311 7.829424 23 C 9.563968 7.548620 7.585050 7.508323 7.869323 24 C 8.698328 6.686778 6.541416 6.558245 6.809050 25 C 7.652535 5.486611 5.287225 5.200079 5.508853 26 C 3.289624 2.527682 1.516853 2.516190 3.004269 27 C 4.022659 3.635846 2.525830 3.555054 3.567993 28 C 4.603174 4.771013 3.793503 4.696193 4.572108 29 C 4.614866 5.106157 4.334260 5.072569 5.081138 30 C 3.982041 4.384016 3.832055 4.406792 4.702413 31 C 3.266226 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118991 6.635855 7.563643 33 H 1.077243 2.824373 3.702346 4.709077 5.898134 34 H 4.704616 2.636446 1.919520 2.479563 3.009416 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918830 5.584711 5.821983 4.936894 5.688616 37 H 8.707572 6.489480 6.815479 6.306813 7.009142 38 H 10.311741 8.253902 8.534813 8.253651 8.805299 39 H 9.001714 7.131013 6.870032 7.025361 7.144840 40 H 7.110039 4.979894 4.552436 4.566405 4.737565 41 H 4.531198 3.894719 2.722396 3.780376 3.654316 42 H 5.438250 6.153160 5.413612 6.115856 6.037391 43 H 4.437416 5.042184 4.676268 5.095383 5.453642 44 H 2.639258 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157229 2.846453 4.213100 46 H 6.183634 4.175021 2.772079 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071583 8.466923 7.874921 11.877297 8.739325 29 C 6.522917 8.911641 8.507866 12.898901 9.517925 30 C 5.829157 8.135072 7.910537 12.682326 9.047119 31 C 4.500093 6.782016 6.560214 11.426452 7.714711 32 H 7.059188 8.501301 7.732645 10.104568 8.038586 33 H 5.474149 7.182677 7.017644 11.440420 8.010786 34 H 2.470420 4.214247 3.203601 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718491 2.721968 4.570563 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268745 9.801506 6.920582 42 H 7.580111 9.971403 9.579875 13.921221 10.586380 43 H 6.474587 8.684628 8.601608 13.555098 9.809003 44 H 3.044621 4.662556 4.599603 9.535421 5.744022 45 H 2.631748 3.929834 3.455189 7.854338 4.314522 46 H 2.745161 4.782410 4.140496 8.473142 5.014419 47 H 2.699095 4.526507 4.395807 9.382220 5.560873 48 H 3.427877 5.713618 5.374981 10.150566 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015545 9.053891 8.999617 7.885101 6.674498 27 C 8.706683 9.619027 9.369456 8.139129 7.046838 28 C 10.083669 11.000512 10.733006 9.484336 8.412930 29 C 10.820413 11.834008 11.694287 10.505174 9.356474 30 C 10.279626 11.387078 11.407703 10.316561 9.085722 31 C 8.923636 10.050474 10.126516 9.085013 7.826032 32 H 8.965831 9.529510 9.243817 8.345766 7.704951 33 H 8.978214 10.028551 10.214744 9.380401 8.252647 34 H 5.149302 6.027674 5.844190 4.703432 3.517945 35 H 6.802467 8.064201 8.377845 7.511500 6.139668 36 H 2.909845 4.235144 5.267313 5.289039 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087155 8.705451 7.418705 6.423838 42 H 11.894974 12.899909 12.734423 11.525902 10.396916 43 H 10.990491 12.148154 12.253547 11.212367 9.951693 44 H 6.707957 7.877698 8.206654 7.445530 6.197700 45 H 5.310465 6.355985 6.568129 5.796686 4.630915 46 H 6.362753 7.338484 7.212646 6.061738 4.842030 47 H 6.749228 7.894679 8.044738 7.085126 5.784547 48 H 7.780711 8.868341 8.852764 7.736742 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138738 5.137753 5.713028 6.259804 6.255367 33 H 3.393786 4.307333 4.736963 4.448348 3.557887 34 H 3.181747 3.591563 4.973217 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234994 8.256613 9.528870 9.938509 9.113507 37 H 8.326243 9.154265 10.513620 11.135749 10.472764 38 H 10.034513 10.646477 12.028871 12.830306 12.335236 39 H 8.101107 8.172877 9.469771 10.584747 10.536178 40 H 5.845690 6.097745 7.445951 8.444775 8.270234 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263418 45 H 3.443758 4.433335 5.668853 6.124756 5.451767 46 H 3.360045 3.611745 4.716638 5.485266 5.324355 47 H 3.995958 4.611081 5.522627 5.913002 5.448146 48 H 2.664146 3.038887 3.795301 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717739 0.000000 33 H 2.931952 4.152748 0.000000 34 H 4.416208 5.388159 5.246167 0.000000 35 H 2.804243 7.004621 4.399274 3.488798 0.000000 36 H 7.763648 9.348716 8.016760 5.250620 5.199769 37 H 9.098687 9.414651 9.050781 5.696852 6.828816 38 H 10.984085 10.350829 10.832932 7.057682 8.936626 39 H 9.377386 8.350038 9.752880 4.963959 8.038072 40 H 7.067300 7.169698 7.724709 2.691080 5.585017 41 H 3.358320 5.064686 5.006607 3.154340 4.414025 42 H 3.376735 6.943399 5.222115 6.904326 5.947148 43 H 2.129379 6.934096 3.784998 6.532446 4.530451 44 H 2.971939 5.153367 2.541335 3.533708 2.451206 45 H 4.131000 4.682236 3.705230 2.395410 3.255557 46 H 4.353280 7.438483 6.391909 2.552960 3.054030 47 H 4.500954 8.579706 6.691635 3.837354 2.508585 48 H 3.199576 7.595323 5.774878 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285786 4.942306 2.466018 0.000000 41 H 8.175928 8.844829 10.138303 7.348480 5.422749 42 H 10.993713 12.213754 13.900979 11.566763 9.466295 43 H 9.610304 11.099064 13.062633 11.485738 9.182451 44 H 5.522574 6.719437 8.685129 7.983135 5.777203 45 H 4.826461 5.503091 7.206570 6.318491 4.272248 46 H 5.800028 6.802176 8.358546 6.287329 3.970831 47 H 5.429679 6.936644 8.818350 7.499744 5.133073 48 H 6.718206 8.072417 9.857034 7.990527 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246440 4.715539 0.000000 45 H 4.478311 7.181640 6.118506 1.767090 0.000000 46 H 3.371530 6.436934 6.187934 4.651630 4.331888 47 H 4.720232 6.816445 6.074747 4.766733 4.906391 48 H 3.315814 5.104016 4.705302 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6470402513 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071882252 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000012 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3327 2859. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000154 0.000005694 0.000002203 2 9 0.000002855 0.000004319 0.000002031 3 9 -0.000002739 -0.000002421 -0.000001265 4 8 -0.000001123 -0.000001351 -0.000000589 5 7 0.000004524 -0.000001534 0.000000213 6 7 0.000004609 -0.000003608 -0.000000843 7 7 0.000007628 -0.000003144 -0.000000257 8 7 -0.000001507 0.000001289 0.000000260 9 7 -0.000003636 -0.000007470 -0.000003323 10 6 0.000006202 -0.000004564 -0.000001142 11 6 0.000006551 -0.000000893 0.000000384 12 6 0.000003129 0.000000531 0.000000593 13 6 0.000000323 0.000000870 0.000000355 14 6 -0.000001115 0.000003182 0.000001118 15 6 -0.000004066 0.000003380 0.000000830 16 6 -0.000000919 0.000003128 0.000001069 17 6 -0.000000253 0.000004026 0.000001551 18 6 -0.000001148 0.000001702 0.000000553 19 6 -0.000003269 -0.000005854 -0.000002724 20 6 -0.000001642 -0.000000212 -0.000000347 21 6 -0.000000834 -0.000000072 -0.000000019 22 6 -0.000001273 -0.000001916 -0.000000928 23 6 -0.000002720 -0.000003981 -0.000001782 24 6 -0.000003483 -0.000004232 -0.000001985 25 6 -0.000002856 -0.000002383 -0.000001301 26 6 0.000000026 0.000000920 0.000000410 27 6 -0.000001241 -0.000000865 -0.000000505 28 6 -0.000001461 -0.000000616 -0.000000567 29 6 -0.000000046 0.000000996 0.000000442 30 6 0.000001440 0.000002676 0.000001226 31 6 0.000001564 0.000002552 0.000001082 32 1 0.000006534 -0.000006700 -0.000001774 33 1 0.000006789 0.000000890 0.000001146 34 1 -0.000001295 -0.000001167 -0.000000666 35 1 -0.000000116 0.000004751 0.000001832 36 1 0.000000136 0.000004858 0.000001901 37 1 0.000000133 0.000001608 0.000000631 38 1 -0.000000791 -0.000001686 -0.000000792 39 1 -0.000004438 -0.000005852 -0.000002818 40 1 -0.000003526 -0.000002526 -0.000001411 41 1 -0.000002274 -0.000002281 -0.000001125 42 1 -0.000000193 0.000001038 0.000000427 43 1 0.000002404 0.000004165 0.000001901 44 1 0.000004111 0.000002343 0.000001404 45 1 0.000003148 0.000000098 0.000000371 46 1 -0.000005063 0.000001774 0.000000063 47 1 -0.000004993 0.000005043 0.000001331 48 1 -0.000004240 0.000003497 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007628 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000043 Search for a local minimum. Step number 80 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 80 DE= 1.50D-11 DEPred=-5.60D-11 R=-2.68D-01 Trust test=-2.68D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00210 0.00233 0.00285 0.00348 0.00696 Eigenvalues --- 0.00843 0.01135 0.01344 0.01686 0.01763 Eigenvalues --- 0.01825 0.01891 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02193 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02287 Eigenvalues --- 0.02299 0.02313 0.02317 0.02329 0.02544 Eigenvalues --- 0.02594 0.02673 0.03585 0.03814 0.04718 Eigenvalues --- 0.04836 0.04969 0.05375 0.05447 0.05599 Eigenvalues --- 0.05697 0.05956 0.05984 0.06531 0.06860 Eigenvalues --- 0.07523 0.08256 0.08441 0.09618 0.12750 Eigenvalues --- 0.14942 0.15488 0.15805 0.15895 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16026 0.16078 0.16172 0.16466 0.17117 Eigenvalues --- 0.19220 0.19499 0.20917 0.22054 0.22255 Eigenvalues --- 0.22794 0.22873 0.23124 0.23617 0.24037 Eigenvalues --- 0.24274 0.24641 0.24958 0.25002 0.25075 Eigenvalues --- 0.25268 0.25688 0.25819 0.26409 0.26514 Eigenvalues --- 0.29438 0.30043 0.30498 0.31350 0.32590 Eigenvalues --- 0.33743 0.34193 0.34837 0.34942 0.34993 Eigenvalues --- 0.35061 0.35134 0.35382 0.35847 0.35949 Eigenvalues --- 0.35989 0.36009 0.36042 0.36073 0.36182 Eigenvalues --- 0.36409 0.36495 0.36631 0.37278 0.38547 Eigenvalues --- 0.39257 0.40353 0.41507 0.42418 0.42920 Eigenvalues --- 0.43204 0.43926 0.46120 0.46319 0.46977 Eigenvalues --- 0.47057 0.47334 0.47632 0.48003 0.48355 Eigenvalues --- 0.48842 0.49485 0.50658 0.52241 0.52796 Eigenvalues --- 0.53507 0.53807 0.54549 0.55824 0.60168 Eigenvalues --- 0.63596 0.67545 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-3.20883821D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67479 0.32521 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001020 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 -0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-8.783570D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103189 6.706960 2 9 0 -1.697967 11.030857 3.033320 3 9 0 2.321143 9.169682 -0.074241 4 8 0 1.177309 8.315300 4.492338 5 7 0 1.079647 11.286664 4.980769 6 7 0 2.365452 11.070314 5.325497 7 7 0 2.158577 13.025057 4.211879 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577042 4.015018 12.028600 10 6 0 2.968307 12.140084 4.844106 11 6 0 0.977256 12.448360 4.315576 12 6 0 0.046918 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258130 8.319258 4.395880 15 6 0 -1.262505 7.089583 3.487091 16 6 0 -1.427898 7.895378 5.824322 17 6 0 -2.170525 7.374864 8.072293 18 6 0 -0.877203 7.027842 7.795475 19 6 0 2.820724 4.525160 11.313077 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209365 6.270744 10.078595 22 6 0 0.686369 5.659840 10.934076 23 6 0 1.889804 5.153206 10.432561 24 6 0 2.181358 5.264835 9.070385 25 6 0 1.275697 5.875481 8.223216 26 6 0 0.192756 9.629653 2.811895 27 6 0 1.221334 9.171605 1.995009 28 6 0 1.317703 9.627943 0.693630 29 6 0 0.424064 10.533394 0.153383 30 6 0 -0.604299 11.000362 0.960185 31 6 0 -0.697941 10.542412 2.259044 32 1 0 4.029002 12.289435 4.960270 33 1 0 0.037488 12.824267 3.946816 34 1 0 0.991857 7.854062 5.328287 35 1 0 -2.085134 8.975080 4.125309 36 1 0 -2.727354 7.232236 8.982021 37 1 0 -1.127566 6.672536 10.482516 38 1 0 0.464496 5.577948 11.988015 39 1 0 3.110660 4.872294 8.683981 40 1 0 1.494889 5.956677 7.169173 41 1 0 1.937673 8.464720 2.381698 42 1 0 0.534554 10.864836 -0.868149 43 1 0 -1.328842 11.713581 0.596341 44 1 0 -0.907552 10.831516 5.209449 45 1 0 0.199145 9.921031 6.243299 46 1 0 -0.412084 6.452171 3.721661 47 1 0 -2.178034 6.518118 3.627606 48 1 0 -1.197671 7.387410 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382603 3.401931 5.619257 3.012823 0.000000 6 N 6.201973 4.665512 5.724643 3.113830 1.348680 7 N 7.487694 4.498753 5.767250 4.819062 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523556 9 N 9.328373 12.568324 13.214636 9.002577 10.430040 10 C 7.364381 5.126738 5.782063 4.237970 2.077026 11 C 6.297014 3.287904 5.641476 4.141672 1.342573 12 C 3.966839 2.903793 5.893332 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789334 2.437351 3.822668 15 C 3.752974 3.991137 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243463 9.474305 4.990840 5.951749 18 C 2.538386 6.275022 8.760670 4.097473 5.467120 19 C 8.171588 11.458491 12.308215 7.974237 9.425890 20 C 3.975442 7.546957 9.488469 4.771022 6.242611 21 C 4.688198 8.631946 10.857596 6.108137 7.266969 22 C 6.059624 9.846563 11.669383 6.984874 8.201077 23 C 6.749036 10.107801 11.256599 6.767033 8.246072 24 C 6.283987 9.205559 9.944423 5.592134 7.362142 25 C 4.971896 7.896556 8.988465 4.458906 6.311323 26 C 5.204109 2.363733 3.615437 2.349629 2.869891 27 C 6.352219 3.613478 2.343370 2.640426 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740921 3.611721 2.347430 4.930908 4.929590 30 C 6.833824 2.344127 3.602726 4.781191 4.368380 31 C 5.531204 1.355778 4.055056 3.669359 3.334894 32 H 8.283868 6.172142 6.164084 4.913742 3.115231 33 H 6.208945 2.657556 5.894062 4.682688 2.125883 34 H 4.138777 4.753320 5.717094 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132756 10.547839 6.047866 6.851399 37 H 4.410473 8.649325 11.383077 6.625206 7.512069 38 H 6.753045 10.705000 12.721860 8.011640 9.059213 39 H 7.106785 9.642653 9.787611 5.758646 7.680034 40 H 4.915172 7.283330 7.967003 3.581815 5.776702 41 H 6.501284 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587612 5.970603 5.889390 43 H 7.269887 2.557584 4.499277 5.745250 5.020587 44 H 3.696817 2.323797 6.411205 3.345480 2.051442 45 H 3.624949 3.890336 6.706617 2.569249 2.057722 46 H 4.223797 4.805380 5.409646 2.567365 5.213726 47 H 3.538340 4.576948 6.401333 3.903326 5.931490 48 H 4.648435 3.724851 4.678740 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688060 0.000000 9 N 9.806974 12.012243 7.606817 0.000000 10 C 1.318931 1.355931 6.152071 10.862974 0.000000 11 C 2.201372 1.318656 5.760545 11.720533 2.082946 12 C 2.440303 3.587315 3.289159 9.910089 3.468032 13 C 3.198324 4.419680 2.953895 9.960676 4.224033 14 C 4.643580 5.818272 2.463264 10.008186 5.715101 15 C 5.691047 6.889047 3.133090 10.287446 6.726724 16 C 4.971775 6.463465 1.301534 8.865646 6.189101 17 C 6.463460 8.097444 2.300813 7.744383 7.715964 18 C 5.740835 7.617395 1.376349 6.843739 7.045108 19 C 8.882422 11.095661 6.465061 1.159412 9.992819 20 C 6.220465 8.289006 2.455742 5.377784 7.515796 21 C 7.228934 9.254526 3.729602 4.819513 8.482135 22 C 7.971744 10.079769 4.867796 3.501345 9.180878 23 C 7.830741 10.036691 5.070827 2.586423 9.011685 24 C 6.910981 9.155689 4.228669 3.501574 8.108623 25 C 6.047365 8.245407 2.849238 4.820629 7.316321 26 C 3.621368 4.165714 4.409969 11.310402 4.258618 27 C 4.000781 4.543350 5.167453 11.524439 4.470027 28 C 4.963105 4.962412 6.510140 12.848778 5.124627 29 C 5.550498 5.068364 7.178638 13.908676 5.572926 30 C 5.280176 4.722964 6.658394 13.740031 5.398826 31 C 4.366485 4.258731 5.336326 12.503063 4.761983 32 H 2.094528 2.144695 6.882992 10.891811 1.077439 33 H 3.224364 2.146997 6.088924 12.467820 3.140531 34 H 3.497291 5.417268 1.961385 8.143441 4.744552 35 H 5.063415 5.866762 3.314894 10.914415 6.005929 36 H 7.351033 8.954516 3.340553 7.705683 8.581950 37 H 7.624727 9.511790 4.075891 5.620153 8.857873 38 H 8.841316 10.899433 5.825718 3.483151 10.018290 39 H 7.088737 9.347389 4.861800 3.484095 8.221050 40 H 5.505116 7.690777 2.492032 5.632002 6.768413 41 H 3.954500 4.918845 4.919463 10.749423 4.542462 42 H 6.461862 5.754190 8.247112 14.916531 6.338712 43 H 6.035438 5.191742 7.413519 14.629837 6.057302 44 H 3.283755 3.899733 3.763638 10.633769 4.107080 45 H 2.618415 4.195357 2.695672 8.930895 3.814472 46 H 5.622654 7.074705 2.924637 9.531950 6.711131 47 H 6.651961 7.841418 3.442843 10.486330 7.718238 48 H 5.879923 6.795551 4.132813 11.228159 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365698 2.892105 2.503812 1.499648 2.477763 17 C 7.054204 4.644504 4.772236 3.903890 4.682944 18 C 6.703038 4.263518 4.238403 3.656516 4.326019 19 C 10.730353 8.835960 8.881192 8.881432 9.192120 20 C 7.544411 5.242683 5.249832 4.912717 5.438193 21 C 8.531318 6.309966 6.508871 6.131033 6.725141 22 C 9.485417 7.381122 7.567848 7.321310 7.829422 23 C 9.563970 7.548625 7.585050 7.508321 7.869318 24 C 8.698338 6.686789 6.541421 6.558244 6.809042 25 C 7.652545 5.486622 5.287230 5.200079 5.508846 26 C 3.289620 2.527682 1.516853 2.516190 3.004269 27 C 4.022652 3.635847 2.525830 3.555054 3.567993 28 C 4.603168 4.771013 3.793503 4.696193 4.572108 29 C 4.614863 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702340 4.709075 5.898129 34 H 4.704611 2.636447 1.919521 2.479563 3.009415 35 H 4.634447 2.753590 2.157481 1.089609 2.153866 36 H 7.918825 5.584705 5.821980 4.936895 5.688620 37 H 8.707558 6.489468 6.815472 6.306812 7.009144 38 H 10.311731 8.253896 8.534808 8.253650 8.805299 39 H 9.001730 7.131029 6.870039 7.025360 7.144830 40 H 7.110056 4.979912 4.552445 4.566404 4.737554 41 H 4.531189 3.894719 2.722396 3.780376 3.654317 42 H 5.438248 6.153161 5.413612 6.115856 6.037390 43 H 4.437420 5.042185 4.676268 5.095383 5.453641 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213098 46 H 6.183630 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835225 6.192007 5.722788 10.258273 6.734838 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071583 8.466922 7.874919 11.877294 8.739323 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135071 7.910536 12.682326 9.047119 31 C 4.500093 6.782015 6.560214 11.426453 7.714712 32 H 7.059184 8.501284 7.732632 10.104556 8.038573 33 H 5.474151 7.182679 7.017647 11.440427 8.010791 34 H 2.470420 4.214245 3.203599 7.088303 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102672 6.268743 9.801502 6.920579 42 H 7.580111 9.971402 9.579874 13.921219 10.586379 43 H 6.474587 8.684627 8.601608 13.555099 9.809003 44 H 3.044624 4.662555 4.599607 9.535430 5.744028 45 H 2.631745 3.929824 3.455187 7.854345 4.314524 46 H 2.745161 4.782412 4.140494 8.473134 5.014415 47 H 2.699095 4.526512 4.395807 9.382213 5.560870 48 H 3.427876 5.713621 5.374981 10.150560 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015541 9.053888 8.999617 7.885104 6.674501 27 C 8.706678 9.619022 9.369454 8.139130 7.046839 28 C 10.083665 11.000507 10.733003 9.484336 8.412931 29 C 10.820409 11.834004 11.694286 10.505175 9.356475 30 C 10.279623 11.387075 11.407703 10.316564 9.085725 31 C 8.923633 10.050472 10.126517 9.085017 7.826036 32 H 8.965805 9.529485 9.243804 8.345768 7.704954 33 H 8.978213 10.028552 10.214751 9.380412 8.252659 34 H 5.149296 6.027669 5.844189 4.703435 3.517948 35 H 6.802466 8.064201 8.377844 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286466 9.087149 8.705447 7.418704 6.423838 42 H 11.894970 12.899905 12.734421 11.525903 10.396917 43 H 10.990489 12.148153 12.253548 11.212370 9.951696 44 H 6.707957 7.877700 8.206662 7.445543 6.197713 45 H 5.310458 6.355983 6.568135 5.796700 4.630929 46 H 6.362752 7.338481 7.212640 6.061728 4.842021 47 H 6.749230 7.894678 8.044732 7.085115 5.784538 48 H 7.780711 8.868339 8.852759 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138749 5.137766 5.713046 6.259825 6.255387 33 H 3.393775 4.307317 4.736946 4.448334 3.557877 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234992 8.256611 9.528869 9.938508 9.113506 37 H 8.326237 9.154258 10.513613 11.135743 10.472759 38 H 10.034508 10.646471 12.028864 12.830300 12.335232 39 H 8.101112 8.172880 9.469773 10.584751 10.536183 40 H 5.845697 6.097750 7.445955 8.444780 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360045 3.611745 4.716638 5.485266 5.324354 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416209 5.388156 5.246162 0.000000 35 H 2.804243 7.004625 4.399276 3.488798 0.000000 36 H 7.763647 9.348695 8.016761 5.250617 5.199770 37 H 9.098682 9.414614 9.050774 5.696844 6.828815 38 H 10.984081 10.350796 10.832929 7.057676 8.936625 39 H 9.377393 8.350051 9.752896 4.963965 8.038073 40 H 7.067307 7.169714 7.724725 2.691091 5.585017 41 H 3.358320 5.064695 5.006591 3.154340 4.414026 42 H 3.376735 6.943423 5.222101 6.904326 5.947149 43 H 2.129379 6.934117 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533710 2.451207 45 H 4.131001 4.682234 3.705232 2.395412 3.255554 46 H 4.353279 7.438485 6.391903 2.552958 3.054030 47 H 4.500953 8.579708 6.691633 3.837353 2.508585 48 H 3.199575 7.595330 5.774872 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175926 8.844821 10.138295 7.348482 5.422753 42 H 10.993712 12.213748 13.900974 11.566766 9.466299 43 H 9.610303 11.099059 13.062630 11.485744 9.182457 44 H 5.522572 6.719431 8.685128 7.983152 5.777221 45 H 4.826450 5.503075 7.206562 6.318511 4.272270 46 H 5.800031 6.802178 8.358544 6.287317 3.970818 47 H 5.429685 6.936650 8.818352 7.499730 5.133057 48 H 6.718209 8.072419 9.857033 7.990517 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371530 6.436933 6.187933 4.651631 4.331887 47 H 4.720232 6.816444 6.074746 4.766734 4.906389 48 H 3.315815 5.104015 4.705301 4.427658 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6470148441 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071628213 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.53D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2756 410. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000104 0.000005682 0.000002211 2 9 0.000002895 0.000004292 0.000002007 3 9 -0.000002753 -0.000002417 -0.000001261 4 8 -0.000001050 -0.000001326 -0.000000678 5 7 0.000004789 -0.000001203 0.000000046 6 7 0.000004680 -0.000003748 -0.000000841 7 7 0.000007335 -0.000003126 -0.000000265 8 7 -0.000001442 0.000001259 0.000000325 9 7 -0.000003661 -0.000007444 -0.000003341 10 6 0.000006223 -0.000004744 -0.000001054 11 6 0.000006399 -0.000000862 0.000000379 12 6 0.000003109 0.000000560 0.000000608 13 6 0.000000263 0.000000734 0.000000366 14 6 -0.000001143 0.000003171 0.000001086 15 6 -0.000004046 0.000003395 0.000000811 16 6 -0.000000893 0.000003197 0.000001133 17 6 -0.000000269 0.000004037 0.000001516 18 6 -0.000001084 0.000001711 0.000000521 19 6 -0.000003112 -0.000005964 -0.000002572 20 6 -0.000001628 -0.000000250 -0.000000280 21 6 -0.000000895 -0.000000021 -0.000000146 22 6 -0.000001463 -0.000001850 -0.000000885 23 6 -0.000002678 -0.000003980 -0.000001892 24 6 -0.000003433 -0.000004196 -0.000002118 25 6 -0.000002929 -0.000002347 -0.000001271 26 6 0.000000180 0.000000839 0.000000360 27 6 -0.000001244 -0.000000866 -0.000000510 28 6 -0.000001340 -0.000000762 -0.000000426 29 6 -0.000000068 0.000001026 0.000000376 30 6 0.000001363 0.000002757 0.000001205 31 6 0.000001399 0.000002667 0.000001212 32 1 0.000006593 -0.000006706 -0.000001781 33 1 0.000006864 0.000000881 0.000001187 34 1 -0.000001352 -0.000001177 -0.000000614 35 1 -0.000000120 0.000004769 0.000001820 36 1 0.000000125 0.000004852 0.000001882 37 1 0.000000169 0.000001550 0.000000620 38 1 -0.000000794 -0.000001718 -0.000000733 39 1 -0.000004425 -0.000005842 -0.000002796 40 1 -0.000003513 -0.000002520 -0.000001393 41 1 -0.000002305 -0.000002261 -0.000001155 42 1 -0.000000186 0.000001055 0.000000381 43 1 0.000002422 0.000004159 0.000001905 44 1 0.000004071 0.000002356 0.000001399 45 1 0.000003135 0.000000066 0.000000423 46 1 -0.000005053 0.000001766 0.000000066 47 1 -0.000004999 0.000005047 0.000001337 48 1 -0.000004243 0.000003501 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000020 Search for a local minimum. Step number 81 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 81 DE= -1.41D-11 DEPred=-8.78D-12 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.34D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 ITU= 0 Eigenvalues --- 0.00178 0.00237 0.00306 0.00350 0.00701 Eigenvalues --- 0.00845 0.01136 0.01355 0.01686 0.01773 Eigenvalues --- 0.01827 0.01893 0.01958 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02239 Eigenvalues --- 0.02253 0.02257 0.02274 0.02282 0.02288 Eigenvalues --- 0.02299 0.02313 0.02316 0.02326 0.02555 Eigenvalues --- 0.02589 0.02662 0.03585 0.03849 0.04722 Eigenvalues --- 0.04841 0.04976 0.05381 0.05450 0.05594 Eigenvalues --- 0.05697 0.05951 0.05976 0.06538 0.06957 Eigenvalues --- 0.07548 0.08333 0.08494 0.09602 0.12755 Eigenvalues --- 0.14888 0.15579 0.15819 0.15896 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16018 Eigenvalues --- 0.16026 0.16080 0.16172 0.16497 0.17125 Eigenvalues --- 0.19247 0.19477 0.20840 0.22055 0.22266 Eigenvalues --- 0.22835 0.22906 0.23141 0.23627 0.24035 Eigenvalues --- 0.24259 0.24667 0.24951 0.25007 0.25086 Eigenvalues --- 0.25255 0.25668 0.25843 0.26481 0.26508 Eigenvalues --- 0.29545 0.30048 0.30519 0.31363 0.32616 Eigenvalues --- 0.33748 0.34136 0.34855 0.34957 0.34995 Eigenvalues --- 0.35070 0.35145 0.35383 0.35849 0.35950 Eigenvalues --- 0.35988 0.36005 0.36041 0.36077 0.36177 Eigenvalues --- 0.36410 0.36494 0.36630 0.37269 0.38523 Eigenvalues --- 0.39197 0.40252 0.41566 0.42412 0.42924 Eigenvalues --- 0.43243 0.43909 0.46127 0.46315 0.46976 Eigenvalues --- 0.47139 0.47339 0.47636 0.48009 0.48350 Eigenvalues --- 0.48844 0.49475 0.50665 0.52269 0.52794 Eigenvalues --- 0.53538 0.53808 0.54547 0.55818 0.60193 Eigenvalues --- 0.63651 0.67421 1.29158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-5.71532547D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.77693960D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 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-0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-2.698086D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706957 2 9 0 -1.697962 11.030863 3.033327 3 9 0 2.321134 9.169676 -0.074246 4 8 0 1.177307 8.315294 4.492334 5 7 0 1.079656 11.286660 4.980765 6 7 0 2.365463 11.070304 5.325480 7 7 0 2.158584 13.025054 4.211874 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577044 4.015031 12.028609 10 6 0 2.968316 12.140075 4.844089 11 6 0 0.977261 12.448359 4.315579 12 6 0 0.046926 10.313796 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262512 7.089587 3.487091 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170531 7.374852 8.072289 18 6 0 -0.877206 7.027839 7.795476 19 6 0 2.820725 4.525170 11.313083 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209379 6.270721 10.078592 22 6 0 0.686356 5.659821 10.934074 23 6 0 1.889804 5.153212 10.432566 24 6 0 2.181370 5.264864 9.070394 25 6 0 1.275709 5.875506 8.223223 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995007 28 6 0 1.317698 9.627940 0.693627 29 6 0 0.424062 10.533396 0.153384 30 6 0 -0.604298 11.000367 0.960189 31 6 0 -0.697939 10.542416 2.259048 32 1 0 4.029013 12.289422 4.960243 33 1 0 0.037492 12.824271 3.946830 34 1 0 0.991857 7.854058 5.328285 35 1 0 -2.085133 8.975086 4.125314 36 1 0 -2.727362 7.232218 8.982016 37 1 0 -1.127591 6.672493 10.482509 38 1 0 0.464473 5.577912 11.988011 39 1 0 3.110683 4.872343 8.683995 40 1 0 1.494910 5.956718 7.169184 41 1 0 1.937667 8.464712 2.381693 42 1 0 0.534550 10.864839 -0.868149 43 1 0 -1.328839 11.713590 0.596347 44 1 0 -0.907543 10.831516 5.209455 45 1 0 0.199156 9.921028 6.243299 46 1 0 -0.412093 6.452172 3.721658 47 1 0 -2.178044 6.518125 3.627608 48 1 0 -1.197681 7.387416 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382617 3.401927 5.619255 3.012825 0.000000 6 N 6.201990 4.665505 5.724631 3.113828 1.348680 7 N 7.487708 4.498746 5.767251 4.819066 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523554 9 N 9.328374 12.568321 13.214642 9.002579 10.430035 10 C 7.364397 5.126730 5.782053 4.237971 2.077026 11 C 6.297025 3.287899 5.641482 4.141677 1.342573 12 C 3.966852 2.903792 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752966 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301186 17 C 1.711870 6.243467 9.474306 4.990844 5.951762 18 C 2.538386 6.275022 8.760671 4.097475 5.467125 19 C 8.171589 11.458488 12.308221 7.974238 9.425885 20 C 3.975443 7.546956 9.488471 4.771025 6.242613 21 C 4.688197 8.631952 10.857604 6.108146 7.266986 22 C 6.059623 9.846567 11.669392 6.984882 8.201090 23 C 6.749036 10.107798 11.256604 6.767035 8.246069 24 C 6.283988 9.205550 9.944423 5.592128 7.362124 25 C 4.971897 7.896547 8.988463 4.458899 6.311304 26 C 5.204113 2.363733 3.615437 2.349629 2.869889 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740923 3.611721 2.347430 4.930907 4.929587 30 C 6.833827 2.344127 3.602726 4.781191 4.368375 31 C 5.531208 1.355778 4.055056 3.669359 3.334890 32 H 8.283886 6.172133 6.164069 4.913742 3.115231 33 H 6.208953 2.657555 5.894077 4.682695 2.125883 34 H 4.138781 4.753319 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132760 10.547840 6.047870 6.851415 37 H 4.410472 8.649337 11.383089 6.625220 7.512101 38 H 6.753044 10.705007 12.721871 8.011651 9.059235 39 H 7.106786 9.642639 9.787607 5.758634 7.680003 40 H 4.915174 7.283316 7.966996 3.581797 5.776667 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970602 5.889386 43 H 7.269891 2.557584 4.499278 5.745250 5.020582 44 H 3.696830 2.323797 6.411206 3.345480 2.051442 45 H 3.624966 3.890336 6.706616 2.569248 2.057723 46 H 4.223790 4.805379 5.409644 2.567364 5.213726 47 H 3.538327 4.576948 6.401331 3.903325 5.931489 48 H 4.648427 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688058 0.000000 9 N 9.806974 12.012238 7.606818 0.000000 10 C 1.318931 1.355931 6.152071 10.862974 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289155 9.910083 3.468032 13 C 3.198321 4.419681 2.953894 9.960675 4.224031 14 C 4.643578 5.818271 2.463265 10.008188 5.715100 15 C 5.691044 6.889047 3.133094 10.287455 6.726721 16 C 4.971779 6.463467 1.301534 8.865647 6.189104 17 C 6.463479 8.097457 2.300813 7.744383 7.715982 18 C 5.740845 7.617401 1.376349 6.843739 7.045117 19 C 8.882423 11.095658 6.465062 1.159412 9.992820 20 C 6.220473 8.289009 2.455743 5.377784 7.515803 21 C 7.228961 9.254546 3.729603 4.819513 8.482162 22 C 7.971766 10.079785 4.867797 3.501345 9.180901 23 C 7.830744 10.036689 5.070827 2.586423 9.011688 24 C 6.910963 9.155669 4.228669 3.501574 8.108604 25 C 6.047347 8.245388 2.849238 4.820629 7.316303 26 C 3.621359 4.165713 4.409969 11.310402 4.258611 27 C 4.000771 4.543352 5.167454 11.524442 4.470019 28 C 4.963093 4.962412 6.510141 12.848782 5.124617 29 C 5.550486 5.068360 7.178638 13.908679 5.572914 30 C 5.280165 4.722958 6.658393 13.740031 5.398814 31 C 4.366475 4.258726 5.336325 12.503062 4.761973 32 H 2.094528 2.144695 6.882993 10.891814 1.077439 33 H 3.224365 2.146996 6.088920 12.467810 3.140531 34 H 3.497290 5.417270 1.961385 8.143443 4.744553 35 H 5.063412 5.866759 3.314893 10.914416 6.005926 36 H 7.351055 8.954533 3.340553 7.705684 8.581972 37 H 7.624770 9.511826 4.075894 5.620153 8.857917 38 H 8.841349 10.899460 5.825719 3.483151 10.018325 39 H 7.088702 9.347355 4.861799 3.484095 8.221014 40 H 5.505076 7.690741 2.492030 5.632001 6.768374 41 H 3.954492 4.918850 4.919464 10.749428 4.542458 42 H 6.461849 5.754185 8.247113 14.916534 6.338699 43 H 6.035427 5.191733 7.413519 14.629836 6.057289 44 H 3.283755 3.899732 3.763632 10.633760 4.107080 45 H 2.618418 4.195357 2.695668 8.930886 3.814474 46 H 5.622651 7.074706 2.924643 9.531962 6.711130 47 H 6.651959 7.841417 3.442848 10.486340 7.718236 48 H 5.879917 6.795550 4.132817 11.228168 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365699 2.892106 2.503813 1.499648 2.477763 17 C 7.054214 4.644514 4.772240 3.903889 4.682939 18 C 6.703041 4.263520 4.238405 3.656516 4.326020 19 C 10.730347 8.835954 8.881192 8.881434 9.192128 20 C 7.544411 5.242682 5.249833 4.912718 5.438197 21 C 8.531333 6.309977 6.508878 6.131035 6.725140 22 C 9.485428 7.381129 7.567854 7.321312 7.829424 23 C 9.563965 7.548620 7.585050 7.508323 7.869325 24 C 8.698319 6.686772 6.541414 6.558245 6.809054 25 C 7.652526 5.486605 5.287222 5.200079 5.508857 26 C 3.289623 2.527682 1.516853 2.516190 3.004268 27 C 4.022657 3.635847 2.525830 3.555054 3.567992 28 C 4.603172 4.771013 3.793503 4.696193 4.572107 29 C 4.614866 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118991 6.635855 7.563643 33 H 1.077243 2.824373 3.702345 4.709077 5.898133 34 H 4.704614 2.636446 1.919520 2.479563 3.009417 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918838 5.584716 5.821985 4.936894 5.688614 37 H 8.707586 6.489490 6.815485 6.306815 7.009140 38 H 10.311751 8.253909 8.534817 8.253653 8.805298 39 H 9.001698 7.131004 6.870027 7.025361 7.144846 40 H 7.110023 4.979882 4.552429 4.566404 4.737571 41 H 4.531196 3.894719 2.722396 3.780375 3.654316 42 H 5.438250 6.153160 5.413612 6.115855 6.037389 43 H 4.437417 5.042185 4.676268 5.095383 5.453641 44 H 2.639258 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183632 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071583 8.466924 7.874921 11.877298 8.739325 29 C 6.522917 8.911642 8.507866 12.898902 9.517925 30 C 5.829157 8.135073 7.910537 12.682326 9.047120 31 C 4.500093 6.782018 6.560215 11.426452 7.714712 32 H 7.059188 8.501304 7.732644 10.104561 8.038583 33 H 5.474151 7.182684 7.017647 11.440418 8.010788 34 H 2.470420 4.214249 3.203601 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801506 6.920582 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474587 8.684630 8.601609 13.555098 9.809003 44 H 3.044623 4.662562 4.599606 9.535421 5.744024 45 H 2.631748 3.929838 3.455191 7.854337 4.314523 46 H 2.745161 4.782409 4.140496 8.473145 5.014421 47 H 2.699094 4.526503 4.395806 9.382222 5.560873 48 H 3.427876 5.713616 5.374982 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885099 6.674495 27 C 8.706686 9.619029 9.369457 8.139127 7.046835 28 C 10.083672 11.000514 10.733006 9.484334 8.412927 29 C 10.820416 11.834011 11.694288 10.505172 9.356471 30 C 10.279629 11.387081 11.407703 10.316558 9.085720 31 C 8.923639 10.050477 10.126517 9.085011 7.826029 32 H 8.965837 9.529514 9.243810 8.345750 7.704937 33 H 8.978222 10.028557 10.214743 9.380393 8.252640 34 H 5.149305 6.027676 5.844191 4.703430 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087157 8.705452 7.418703 6.423835 42 H 11.894977 12.899912 12.734424 11.525900 10.396913 43 H 10.990494 12.148157 12.253547 11.212364 9.951690 44 H 6.707963 7.877703 8.206654 7.445526 6.197695 45 H 5.310471 6.355990 6.568128 5.796680 4.630908 46 H 6.362753 7.338485 7.212650 6.061743 4.842036 47 H 6.749226 7.894677 8.044739 7.085131 5.784553 48 H 7.780711 8.868342 8.852767 7.736746 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138740 5.137755 5.713031 6.259808 6.255372 33 H 3.393784 4.307330 4.736960 4.448346 3.557885 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234996 8.256613 9.528871 9.938510 9.113509 37 H 8.326249 9.154270 10.513625 11.135754 10.472770 38 H 10.034517 10.646481 12.028875 12.830310 12.335240 39 H 8.101102 8.172872 9.469766 10.584743 10.536173 40 H 5.845684 6.097739 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197629 5.176195 5.236974 4.263418 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360044 3.611743 4.716636 5.485264 5.324353 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717742 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416208 5.388156 5.246165 0.000000 35 H 2.804243 7.004621 4.399275 3.488798 0.000000 36 H 7.763650 9.348721 8.016768 5.250621 5.199769 37 H 9.098693 9.414663 9.050795 5.696857 6.828818 38 H 10.984090 10.350838 10.832942 7.057686 8.936626 39 H 9.377381 8.350013 9.752867 4.963954 8.038071 40 H 7.067294 7.169675 7.724695 2.691072 5.585016 41 H 3.358320 5.064687 5.006603 3.154340 4.414025 42 H 3.376735 6.943404 5.222113 6.904326 5.947148 43 H 2.129379 6.934101 3.784998 6.532446 4.530451 44 H 2.971938 5.153367 2.541336 3.533708 2.451206 45 H 4.131000 4.682236 3.705230 2.395410 3.255556 46 H 4.353278 7.438482 6.391907 2.552961 3.054030 47 H 4.500954 8.579705 6.691635 3.837354 2.508586 48 H 3.199575 7.595324 5.774877 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138307 7.348476 5.422743 42 H 10.993714 12.213759 13.900983 11.566759 9.466290 43 H 9.610306 11.099070 13.062638 11.485733 9.182446 44 H 5.522581 6.719449 8.685137 7.983127 5.777194 45 H 4.826466 5.503102 7.206577 6.318481 4.272234 46 H 5.800026 6.802175 8.358546 6.287336 3.970840 47 H 5.429675 6.936638 8.818347 7.499752 5.133082 48 H 6.718204 8.072416 9.857034 7.990532 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715539 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651630 4.331888 47 H 4.720231 6.816444 6.074746 4.766734 4.906390 48 H 3.315814 5.104014 4.705301 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469352860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070832624 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3307. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2723 401. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 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 0.000000171 0.000005693 0.000002204 2 9 0.000002876 0.000004305 0.000002019 3 9 -0.000002732 -0.000002420 -0.000001277 4 8 -0.000001119 -0.000001348 -0.000000585 5 7 0.000004624 -0.000001384 0.000000151 6 7 0.000004560 -0.000003681 -0.000000871 7 7 0.000007490 -0.000003114 -0.000000279 8 7 -0.000001454 0.000001273 0.000000265 9 7 -0.000003680 -0.000007429 -0.000003366 10 6 0.000006233 -0.000004612 -0.000001094 11 6 0.000006524 -0.000000926 0.000000413 12 6 0.000003168 0.000000577 0.000000604 13 6 0.000000301 0.000000834 0.000000308 14 6 -0.000001132 0.000003180 0.000001124 15 6 -0.000004060 0.000003384 0.000000819 16 6 -0.000000976 0.000003155 0.000001047 17 6 -0.000000251 0.000004044 0.000001533 18 6 -0.000001145 0.000001679 0.000000595 19 6 -0.000003073 -0.000006002 -0.000002527 20 6 -0.000001642 -0.000000222 -0.000000299 21 6 -0.000000842 -0.000000048 -0.000000108 22 6 -0.000001421 -0.000001841 -0.000000882 23 6 -0.000002779 -0.000003927 -0.000001897 24 6 -0.000003450 -0.000004228 -0.000002122 25 6 -0.000002911 -0.000002362 -0.000001275 26 6 0.000000075 0.000000908 0.000000342 27 6 -0.000001292 -0.000000850 -0.000000458 28 6 -0.000001385 -0.000000701 -0.000000504 29 6 -0.000000090 0.000001043 0.000000413 30 6 0.000001382 0.000002708 0.000001259 31 6 0.000001553 0.000002546 0.000001121 32 1 0.000006569 -0.000006698 -0.000001772 33 1 0.000006832 0.000000880 0.000001163 34 1 -0.000001297 -0.000001170 -0.000000653 35 1 -0.000000107 0.000004750 0.000001830 36 1 0.000000139 0.000004854 0.000001892 37 1 0.000000165 0.000001598 0.000000632 38 1 -0.000000767 -0.000001696 -0.000000755 39 1 -0.000004426 -0.000005872 -0.000002796 40 1 -0.000003523 -0.000002541 -0.000001408 41 1 -0.000002281 -0.000002270 -0.000001142 42 1 -0.000000181 0.000001047 0.000000395 43 1 0.000002418 0.000004160 0.000001898 44 1 0.000004093 0.000002339 0.000001413 45 1 0.000003138 0.000000075 0.000000395 46 1 -0.000005059 0.000001767 0.000000062 47 1 -0.000004997 0.000005043 0.000001333 48 1 -0.000004238 0.000003497 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000038 Search for a local minimum. Step number 82 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 82 DE= 2.00D-11 DEPred=-2.70D-12 R=-7.42D+00 Trust test=-7.42D+00 RLast= 4.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 ITU= 0 0 Eigenvalues --- 0.00219 0.00231 0.00283 0.00346 0.00695 Eigenvalues --- 0.00843 0.01135 0.01346 0.01687 0.01769 Eigenvalues --- 0.01824 0.01893 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02299 0.02313 0.02316 0.02327 0.02548 Eigenvalues --- 0.02594 0.02678 0.03585 0.03840 0.04724 Eigenvalues --- 0.04840 0.04976 0.05380 0.05451 0.05598 Eigenvalues --- 0.05697 0.05947 0.05980 0.06549 0.06967 Eigenvalues --- 0.07541 0.08281 0.08471 0.09610 0.12753 Eigenvalues --- 0.14904 0.15551 0.15792 0.15896 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16079 0.16172 0.16471 0.17122 Eigenvalues --- 0.19248 0.19490 0.20869 0.22055 0.22266 Eigenvalues --- 0.22827 0.22887 0.23143 0.23622 0.24045 Eigenvalues --- 0.24288 0.24661 0.24954 0.25004 0.25090 Eigenvalues --- 0.25258 0.25666 0.25827 0.26439 0.26523 Eigenvalues --- 0.29498 0.30041 0.30503 0.31344 0.32607 Eigenvalues --- 0.33752 0.34179 0.34848 0.34952 0.34996 Eigenvalues --- 0.35065 0.35140 0.35382 0.35848 0.35950 Eigenvalues --- 0.35989 0.36008 0.36043 0.36074 0.36180 Eigenvalues --- 0.36412 0.36495 0.36627 0.37289 0.38550 Eigenvalues --- 0.39222 0.40285 0.41538 0.42427 0.42925 Eigenvalues --- 0.43222 0.43885 0.46122 0.46310 0.46969 Eigenvalues --- 0.47102 0.47343 0.47630 0.48007 0.48351 Eigenvalues --- 0.48844 0.49499 0.50670 0.52242 0.52793 Eigenvalues --- 0.53519 0.53797 0.54555 0.55826 0.60184 Eigenvalues --- 0.63634 0.67486 1.29139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-3.46675985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19367372D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004193 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13727 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00002 -0.00002 -1.34747 D15 2.79714 -0.00000 0.00000 -0.00002 -0.00002 2.79712 D16 0.75016 -0.00000 0.00000 -0.00002 -0.00002 0.75014 D17 1.70792 -0.00000 0.00000 -0.00002 -0.00002 1.70791 D18 -0.43067 -0.00000 0.00000 -0.00002 -0.00002 -0.43069 D19 -2.47765 -0.00000 0.00000 -0.00002 -0.00002 -2.47766 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-2.047918D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103209 6.706967 2 9 0 -1.697978 11.030845 3.033308 3 9 0 2.321159 9.169690 -0.074231 4 8 0 1.177312 8.315313 4.492346 5 7 0 1.079633 11.286673 4.980773 6 7 0 2.365432 11.070333 5.325524 7 7 0 2.158566 13.025064 4.211883 8 7 0 -0.480507 7.326292 6.511770 9 7 0 3.577037 4.014987 12.028585 10 6 0 2.968290 12.140102 4.844132 11 6 0 0.977246 12.448362 4.315567 12 6 0 0.046904 10.313805 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258127 8.319254 4.395878 15 6 0 -1.262490 7.089576 3.487093 16 6 0 -1.427896 7.895378 5.824322 17 6 0 -2.170515 7.374885 8.072299 18 6 0 -0.877199 7.027849 7.795477 19 6 0 2.820720 4.525136 11.313065 20 6 0 0.069102 6.385312 8.712487 21 6 0 -0.209343 6.270778 10.078600 22 6 0 0.686389 5.659867 10.934078 23 6 0 1.889803 5.153191 10.432553 24 6 0 2.181337 5.264787 9.070369 25 6 0 1.275679 5.875441 8.223204 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221341 9.171611 1.995015 28 6 0 1.317713 9.627946 0.693634 29 6 0 0.424069 10.533388 0.153381 30 6 0 -0.604301 11.000351 0.960177 31 6 0 -0.697945 10.542404 2.259037 32 1 0 4.028983 12.289460 4.960312 33 1 0 0.037482 12.824260 3.946788 34 1 0 0.991859 7.854072 5.328293 35 1 0 -2.085134 8.975070 4.125303 36 1 0 -2.727341 7.232264 8.982032 37 1 0 -1.127526 6.672604 10.482528 38 1 0 0.464532 5.578002 11.988023 39 1 0 3.110623 4.872214 8.683958 40 1 0 1.494854 5.956612 7.169155 41 1 0 1.937685 8.464733 2.381709 42 1 0 0.534561 10.864828 -0.868152 43 1 0 -1.328849 11.713564 0.596328 44 1 0 -0.907567 10.831519 5.209438 45 1 0 0.199125 9.921041 6.243299 46 1 0 -0.412068 6.452169 3.721670 47 1 0 -2.178018 6.518107 3.627606 48 1 0 -1.197653 7.387401 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849523 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647043 4.215471 4.784556 0.000000 5 N 5.382580 3.401939 5.619258 3.012820 0.000000 6 N 6.201944 4.665525 5.724662 3.113833 1.348680 7 N 7.487673 4.498765 5.767245 4.819053 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523561 9 N 9.328373 12.568335 13.214626 9.002577 10.430058 10 C 7.364354 5.126753 5.782078 4.237967 2.077026 11 C 6.296996 3.287912 5.641464 4.141663 1.342573 12 C 3.966818 2.903794 5.893332 2.414964 1.442444 13 C 3.993443 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066397 5.789336 2.437351 3.822669 15 C 3.752987 3.991136 5.463739 2.909570 5.033114 16 C 1.731166 4.206406 7.104379 2.955945 4.301181 17 C 1.711870 6.243458 9.474303 4.990833 5.951730 18 C 2.538386 6.275022 8.760666 4.097469 5.467114 19 C 8.171588 11.458501 12.308206 7.974236 9.425905 20 C 3.975442 7.546961 9.488463 4.771019 6.242612 21 C 4.688199 8.631941 10.857582 6.108123 7.266945 22 C 6.059624 9.846561 11.669369 6.984862 8.201062 23 C 6.749035 10.107809 11.256591 6.767031 8.246083 24 C 6.283985 9.205575 9.944422 5.592144 7.362178 25 C 4.971894 7.896571 8.988466 4.458918 6.311357 26 C 5.204104 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613478 2.343370 2.640426 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603001 29 C 7.740919 3.611721 2.347430 4.930908 4.929596 30 C 6.833819 2.344127 3.602726 4.781191 4.368387 31 C 5.531197 1.355778 4.055055 3.669359 3.334901 32 H 8.283839 6.172158 6.164109 4.913742 3.115231 33 H 6.208933 2.657556 5.894035 4.682675 2.125882 34 H 4.138771 4.753321 5.717093 0.972596 3.451264 35 H 2.844879 2.359778 6.090105 3.348664 4.011370 36 H 2.442370 7.132750 10.547837 6.047858 6.851376 37 H 4.410475 8.649309 11.383058 6.625183 7.512023 38 H 6.753046 10.704993 12.721842 8.011623 9.059185 39 H 7.106783 9.642677 9.787616 5.758666 7.680090 40 H 4.915168 7.283354 7.967013 3.581845 5.776762 41 H 6.501282 4.497505 2.583729 2.248396 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889396 43 H 7.269882 2.557583 4.499277 5.745250 5.020595 44 H 3.696799 2.323795 6.411202 3.345480 2.051443 45 H 3.624919 3.890335 6.706619 2.569250 2.057722 46 H 4.223808 4.805380 5.409650 2.567367 5.213726 47 H 3.538361 4.576946 6.401334 3.903327 5.931490 48 H 4.648446 3.724850 4.678741 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688063 0.000000 9 N 9.806983 12.012259 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862984 0.000000 11 C 2.201372 1.318656 5.760551 11.720554 2.082946 12 C 2.440303 3.587315 3.289167 9.910107 3.468032 13 C 3.198329 4.419678 2.953898 9.960680 4.224036 14 C 4.643583 5.818272 2.463263 10.008183 5.715104 15 C 5.691052 6.889047 3.133082 10.287429 6.726728 16 C 4.971768 6.463462 1.301534 8.865646 6.189095 17 C 6.463431 8.097425 2.300813 7.744383 7.715937 18 C 5.740819 7.617388 1.376348 6.843739 7.045094 19 C 8.882428 11.095675 6.465060 1.159412 9.992826 20 C 6.220456 8.289005 2.455742 5.377784 7.515788 21 C 7.228895 9.254498 3.729599 4.819513 8.482096 22 C 7.971713 10.079748 4.867794 3.501345 9.180846 23 C 7.830743 10.036700 5.070825 2.586424 9.011687 24 C 6.911015 9.155725 4.228669 3.501574 8.108658 25 C 6.047398 8.245441 2.849239 4.820629 7.316354 26 C 3.621382 4.165715 4.409970 11.310403 4.258629 27 C 4.000798 4.543347 5.167453 11.524435 4.470038 28 C 4.963124 4.962411 6.510139 12.848773 5.124644 29 C 5.550519 5.068370 7.178638 13.908675 5.572947 30 C 5.280196 4.722975 6.658395 13.740035 5.398847 31 C 4.366501 4.258740 5.336328 12.503068 4.761999 32 H 2.094528 2.144695 6.882990 10.891815 1.077439 33 H 3.224364 2.146997 6.088932 12.467846 3.140531 34 H 3.497291 5.417263 1.961385 8.143441 4.744548 35 H 5.063418 5.866766 3.314894 10.914416 6.005934 36 H 7.350998 8.954492 3.340553 7.705682 8.581917 37 H 7.624662 9.511736 4.075887 5.620154 8.857807 38 H 8.841268 10.899396 5.825716 3.483151 10.018240 39 H 7.088799 9.347451 4.861801 3.484094 8.221114 40 H 5.505182 7.690838 2.492033 5.632002 6.768478 41 H 3.954513 4.918836 4.919462 10.749416 4.542468 42 H 6.461884 5.754196 8.247112 14.916528 6.338735 43 H 6.035458 5.191756 7.413521 14.629843 6.057324 44 H 3.283753 3.899735 3.763651 10.633793 4.107080 45 H 2.618410 4.195357 2.695681 8.930918 3.814469 46 H 5.622659 7.074702 2.924625 9.531928 6.711134 47 H 6.651965 7.841418 3.442835 10.486311 7.718242 48 H 5.879931 6.795551 4.132806 11.228141 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477763 17 C 7.054191 4.644490 4.772229 3.903890 4.682950 18 C 6.703037 4.263516 4.238401 3.656515 4.326017 19 C 10.730372 8.835976 8.881196 8.881429 9.192105 20 C 7.544415 5.242688 5.249832 4.912716 5.438186 21 C 8.531300 6.309953 6.508861 6.131029 6.725140 22 C 9.485407 7.381116 7.567840 7.321307 7.829417 23 C 9.563984 7.548638 7.585053 7.508319 7.869304 24 C 8.698375 6.686821 6.541434 6.558243 6.809021 25 C 7.652580 5.486654 5.287243 5.200078 5.508826 26 C 3.289615 2.527682 1.516853 2.516191 3.004269 27 C 4.022641 3.635847 2.525830 3.555056 3.567995 28 C 4.603158 4.771013 3.793503 4.696194 4.572109 29 C 4.614859 5.106158 4.334260 5.072569 5.081138 30 C 3.982043 4.384017 3.832055 4.406792 4.702412 31 C 3.266229 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118999 6.635861 7.563653 33 H 1.077243 2.824373 3.702331 4.709072 5.898122 34 H 4.704607 2.636450 1.919521 2.479562 3.009412 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918809 5.584688 5.821973 4.936896 5.688628 37 H 8.707517 6.489435 6.815452 6.306807 7.009150 38 H 10.311707 8.253880 8.534795 8.253646 8.805298 39 H 9.001786 7.131076 6.870060 7.025360 7.144803 40 H 7.110113 4.979963 4.552472 4.566404 4.737524 41 H 4.531175 3.894718 2.722396 3.780378 3.654319 42 H 5.438243 6.153161 5.413612 6.115856 6.037390 43 H 4.437424 5.042186 4.676268 5.095382 5.453640 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183626 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015044 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479088 3.709140 1.398283 26 C 3.835224 6.192002 5.722786 10.258274 6.734837 27 C 4.828128 7.187928 6.530309 10.534410 7.363121 28 C 6.071582 8.466919 7.874916 11.877289 8.739319 29 C 6.522917 8.911638 8.507863 12.898898 9.517922 30 C 5.829157 8.135067 7.910535 12.682329 9.047119 31 C 4.500092 6.782010 6.560213 11.426458 7.714713 32 H 7.059178 8.501252 7.732615 10.104558 8.038559 33 H 5.474152 7.182673 7.017651 11.440450 8.010801 34 H 2.470418 4.214238 3.203594 7.088303 3.802828 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718497 2.721968 4.570564 2.155806 38 H 6.851476 5.050263 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619403 2.667716 3.397224 40 H 3.756310 4.032630 2.677025 4.580287 2.144394 41 H 4.847977 7.102668 6.268739 9.801494 6.920574 42 H 7.580110 9.971400 9.579872 13.921216 10.586376 43 H 6.474586 8.684624 8.601607 13.555104 9.809004 44 H 3.044626 4.662546 4.599611 9.535452 5.744039 45 H 2.631738 3.929803 3.455183 7.854366 4.314530 46 H 2.745160 4.782418 4.140490 8.473113 5.014404 47 H 2.699097 4.526525 4.395807 9.382196 5.560863 48 H 3.427877 5.713627 5.374978 10.150544 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015530 9.053879 8.999617 7.885114 6.674511 27 C 8.706666 9.619010 9.369450 8.139134 7.046845 28 C 10.083653 11.000495 10.732998 9.484339 8.412935 29 C 10.820398 11.833995 11.694284 10.505181 9.356482 30 C 10.279615 11.387069 11.407705 10.316573 9.085735 31 C 8.923625 10.050466 10.126520 9.085029 7.826048 32 H 8.965757 9.529444 9.243801 8.345801 7.704984 33 H 8.978205 10.028550 10.214770 9.380449 8.252693 34 H 5.149283 6.027658 5.844187 4.703444 3.517960 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909851 4.235147 5.267311 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286452 9.087135 8.705440 7.418706 6.423842 42 H 11.894960 12.899895 12.734418 11.525907 10.396922 43 H 10.990481 12.148147 12.253551 11.212381 9.951707 44 H 6.707951 7.877701 8.206681 7.445578 6.197746 45 H 5.310442 6.355976 6.568153 5.796740 4.630968 46 H 6.362748 7.338472 7.212621 6.061700 4.841994 47 H 6.749235 7.894678 8.044716 7.085087 5.784510 48 H 7.780708 8.868333 8.852744 7.736714 6.467172 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138764 5.137783 5.713071 6.259854 6.255413 33 H 3.393758 4.307294 4.736921 4.448312 3.557861 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949810 4.038892 36 H 7.234987 8.256607 9.528866 9.938505 9.113502 37 H 8.326218 9.154239 10.513595 11.135725 10.472742 38 H 10.034494 10.646455 12.028848 12.830286 12.335220 39 H 8.101130 8.172892 9.469783 10.584763 10.536200 40 H 5.845718 6.097767 7.445969 8.444795 8.270258 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236970 4.263413 45 H 3.443759 4.433338 5.668856 6.124759 5.451768 46 H 3.360047 3.611748 4.716640 5.485267 5.324354 47 H 3.995958 4.611082 5.522628 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717773 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388153 5.246156 0.000000 35 H 2.804243 7.004630 4.399276 3.488798 0.000000 36 H 7.763642 9.348656 8.016754 5.250609 5.199771 37 H 9.098664 9.414538 9.050746 5.696823 6.828812 38 H 10.984071 10.350734 10.832917 7.057660 8.936623 39 H 9.377412 8.350118 9.752949 4.963983 8.038075 40 H 7.067328 7.169781 7.724777 2.691121 5.585020 41 H 3.358320 5.064707 5.006567 3.154339 4.414027 42 H 3.376735 6.943454 5.222079 6.904325 5.947149 43 H 2.129379 6.934145 3.784981 6.532446 4.530450 44 H 2.971934 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255550 46 H 4.353280 7.438489 6.391894 2.552955 3.054030 47 H 4.500952 8.579713 6.691628 3.837351 2.508585 48 H 3.199574 7.595340 5.774861 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263651 0.000000 38 H 4.686216 2.449351 0.000000 39 H 6.304007 4.943497 4.291477 0.000000 40 H 4.768725 4.285786 4.942307 2.466020 0.000000 41 H 8.175922 8.844801 10.138277 7.348491 5.422768 42 H 10.993709 12.213730 13.900959 11.566777 9.466312 43 H 9.610299 11.099043 13.062620 11.485762 9.182475 44 H 5.522560 6.719407 8.685120 7.983199 5.777269 45 H 4.826425 5.503036 7.206544 6.318567 4.272332 46 H 5.800038 6.802181 8.358540 6.287281 3.970779 47 H 5.429701 6.936668 8.818358 7.499692 5.133015 48 H 6.718218 8.072422 9.857030 7.990491 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371534 6.436935 6.187933 4.651632 4.331886 47 H 4.720235 6.816444 6.074743 4.766735 4.906386 48 H 3.315816 5.104015 4.705300 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470236516 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071716293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 572. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000042 0.000005663 0.000002223 2 9 0.000002924 0.000004289 0.000001991 3 9 -0.000002724 -0.000002436 -0.000001277 4 8 -0.000000915 -0.000001287 -0.000000764 5 7 0.000004935 -0.000001132 0.000000056 6 7 0.000004678 -0.000003774 -0.000000862 7 7 0.000007392 -0.000003037 -0.000000271 8 7 -0.000001483 0.000001251 0.000000349 9 7 -0.000003640 -0.000007465 -0.000003307 10 6 0.000006150 -0.000004777 -0.000001037 11 6 0.000006292 -0.000001009 0.000000391 12 6 0.000003099 0.000000565 0.000000627 13 6 0.000000095 0.000000666 0.000000352 14 6 -0.000001065 0.000003239 0.000001044 15 6 -0.000004070 0.000003392 0.000000805 16 6 -0.000000821 0.000003174 0.000001241 17 6 -0.000000280 0.000004015 0.000001491 18 6 -0.000001023 0.000001759 0.000000469 19 6 -0.000003205 -0.000005869 -0.000002691 20 6 -0.000001608 -0.000000269 -0.000000310 21 6 -0.000000907 -0.000000015 -0.000000151 22 6 -0.000001439 -0.000001894 -0.000000871 23 6 -0.000002631 -0.000004018 -0.000001888 24 6 -0.000003397 -0.000004198 -0.000002048 25 6 -0.000002961 -0.000002322 -0.000001262 26 6 0.000000246 0.000000788 0.000000404 27 6 -0.000001198 -0.000000887 -0.000000533 28 6 -0.000001407 -0.000000721 -0.000000381 29 6 0.000000006 0.000000981 0.000000355 30 6 0.000001355 0.000002782 0.000001181 31 6 0.000001273 0.000002746 0.000001230 32 1 0.000006602 -0.000006711 -0.000001791 33 1 0.000006865 0.000000930 0.000001196 34 1 -0.000001401 -0.000001250 -0.000000540 35 1 -0.000000126 0.000004773 0.000001810 36 1 0.000000103 0.000004879 0.000001881 37 1 0.000000166 0.000001508 0.000000625 38 1 -0.000000805 -0.000001724 -0.000000735 39 1 -0.000004437 -0.000005824 -0.000002793 40 1 -0.000003494 -0.000002516 -0.000001382 41 1 -0.000002323 -0.000002260 -0.000001165 42 1 -0.000000198 0.000001061 0.000000382 43 1 0.000002425 0.000004159 0.000001905 44 1 0.000004055 0.000002369 0.000001395 45 1 0.000003135 0.000000080 0.000000420 46 1 -0.000005032 0.000001765 0.000000077 47 1 -0.000004993 0.000005050 0.000001341 48 1 -0.000004250 0.000003506 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000044 Search for a local minimum. Step number 83 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 83 DE= 3.64D-12 DEPred=-2.05D-11 R=-1.78D-01 Trust test=-1.78D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 ITU= -1 0 0 Eigenvalues --- 0.00171 0.00235 0.00316 0.00352 0.00692 Eigenvalues --- 0.00847 0.01141 0.01360 0.01687 0.01772 Eigenvalues --- 0.01827 0.01897 0.01959 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02313 0.02317 0.02327 0.02559 Eigenvalues --- 0.02594 0.02677 0.03585 0.03860 0.04727 Eigenvalues --- 0.04842 0.04974 0.05380 0.05454 0.05597 Eigenvalues --- 0.05697 0.05957 0.05979 0.06557 0.06985 Eigenvalues --- 0.07558 0.08321 0.08489 0.09611 0.12760 Eigenvalues --- 0.14914 0.15573 0.15827 0.15895 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16026 0.16079 0.16172 0.16491 0.17120 Eigenvalues --- 0.19242 0.19506 0.20853 0.22055 0.22258 Eigenvalues --- 0.22837 0.22893 0.23136 0.23628 0.24040 Eigenvalues --- 0.24279 0.24663 0.24955 0.25006 0.25072 Eigenvalues --- 0.25258 0.25671 0.25841 0.26487 0.26527 Eigenvalues --- 0.29532 0.30045 0.30540 0.31374 0.32610 Eigenvalues --- 0.33773 0.34174 0.34857 0.34956 0.34998 Eigenvalues --- 0.35069 0.35144 0.35383 0.35850 0.35950 Eigenvalues --- 0.35989 0.36009 0.36043 0.36076 0.36182 Eigenvalues --- 0.36411 0.36495 0.36630 0.37285 0.38546 Eigenvalues --- 0.39242 0.40316 0.41531 0.42431 0.42923 Eigenvalues --- 0.43253 0.43909 0.46127 0.46303 0.46970 Eigenvalues --- 0.47145 0.47346 0.47636 0.48005 0.48351 Eigenvalues --- 0.48843 0.49509 0.50697 0.52255 0.52811 Eigenvalues --- 0.53568 0.53824 0.54554 0.55813 0.60192 Eigenvalues --- 0.63641 0.67439 1.29167 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-4.90461334D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47714 0.52286 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002312 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000139 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.081056D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103194 6.706963 2 9 0 -1.697970 11.030855 3.033316 3 9 0 2.321145 9.169681 -0.074238 4 8 0 1.177309 8.315304 4.492341 5 7 0 1.079645 11.286667 4.980769 6 7 0 2.365448 11.070319 5.325505 7 7 0 2.158578 13.025057 4.211878 8 7 0 -0.480507 7.326298 6.511773 9 7 0 3.577042 4.015009 12.028596 10 6 0 2.968305 12.140088 4.844113 11 6 0 0.977256 12.448360 4.315571 12 6 0 0.046915 10.313801 5.240855 13 6 0 0.063482 9.133608 4.239505 14 6 0 -1.258129 8.319259 4.395881 15 6 0 -1.262503 7.089583 3.487093 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170523 7.374868 8.072295 18 6 0 -0.877202 7.027844 7.795476 19 6 0 2.820724 4.525153 11.313073 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209363 6.270745 10.078595 22 6 0 0.686371 5.659839 10.934075 23 6 0 1.889804 5.153202 10.432559 24 6 0 2.181356 5.264830 9.070382 25 6 0 1.275696 5.875478 8.223214 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221335 9.171605 1.995011 28 6 0 1.317705 9.627941 0.693630 29 6 0 0.424065 10.533390 0.153382 30 6 0 -0.604300 11.000358 0.960182 31 6 0 -0.697943 10.542410 2.259042 32 1 0 4.028999 12.289440 4.960281 33 1 0 0.037490 12.824265 3.946804 34 1 0 0.991857 7.854066 5.328289 35 1 0 -2.085134 8.975079 4.125309 36 1 0 -2.727352 7.232241 8.982024 37 1 0 -1.127562 6.672539 10.482517 38 1 0 0.464499 5.577948 11.988015 39 1 0 3.110657 4.872287 8.683977 40 1 0 1.494886 5.956674 7.169171 41 1 0 1.937675 8.464722 2.381701 42 1 0 0.534555 10.864831 -0.868151 43 1 0 -1.328844 11.713576 0.596336 44 1 0 -0.907555 10.831519 5.209445 45 1 0 0.199140 9.921036 6.243299 46 1 0 -0.412081 6.452172 3.721664 47 1 0 -2.178032 6.518117 3.627608 48 1 0 -1.197669 7.387409 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382600 3.401934 5.619258 3.012822 0.000000 6 N 6.201967 4.665517 5.724650 3.113831 1.348680 7 N 7.487692 4.498757 5.767248 4.819058 2.185702 8 N 2.551101 5.225478 7.390729 2.793671 4.523557 9 N 9.328374 12.568329 13.214632 9.002577 10.430046 10 C 7.364376 5.126743 5.782068 4.237968 2.077026 11 C 6.297013 3.287907 5.641472 4.141668 1.342573 12 C 3.966836 2.903794 5.893332 2.414965 1.442444 13 C 3.993450 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752976 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243464 9.474304 4.990839 5.951747 18 C 2.538386 6.275024 8.760668 4.097472 5.467120 19 C 8.171588 11.458495 12.308212 7.974236 9.425895 20 C 3.975442 7.546959 9.488466 4.771022 6.242612 21 C 4.688198 8.631949 10.857593 6.108135 7.266969 22 C 6.059624 9.846566 11.669380 6.984873 8.201079 23 C 6.749036 10.107805 11.256596 6.767033 8.246076 24 C 6.283987 9.205562 9.944419 5.592134 7.362147 25 C 4.971895 7.896558 8.988462 4.458906 6.311327 26 C 5.204109 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740921 3.611721 2.347430 4.930907 4.929592 30 C 6.833824 2.344127 3.602726 4.781191 4.368382 31 C 5.531204 1.355778 4.055056 3.669359 3.334897 32 H 8.283862 6.172148 6.164094 4.913742 3.115231 33 H 6.208946 2.657556 5.894052 4.682683 2.125883 34 H 4.138775 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132757 10.547838 6.047864 6.851397 37 H 4.410474 8.649328 11.383075 6.625204 7.512068 38 H 6.753045 10.705003 12.721857 8.011639 9.059215 39 H 7.106785 9.642656 9.787607 5.758647 7.680041 40 H 4.915172 7.283333 7.967000 3.581817 5.776708 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889392 43 H 7.269888 2.557584 4.499277 5.745250 5.020590 44 H 3.696817 2.323796 6.411204 3.345480 2.051443 45 H 3.624943 3.890336 6.706618 2.569249 2.057722 46 H 4.223799 4.805379 5.409645 2.567366 5.213725 47 H 3.538343 4.576947 6.401332 3.903326 5.931490 48 H 4.648436 3.724850 4.678740 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688060 0.000000 9 N 9.806976 12.012247 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862976 0.000000 11 C 2.201372 1.318656 5.760547 11.720539 2.082946 12 C 2.440303 3.587315 3.289162 9.910096 3.468032 13 C 3.198326 4.419679 2.953896 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889047 3.133088 10.287442 6.726725 16 C 4.971773 6.463465 1.301534 8.865647 6.189099 17 C 6.463454 8.097442 2.300813 7.744383 7.715959 18 C 5.740831 7.617395 1.376349 6.843739 7.045105 19 C 8.882423 11.095665 6.465061 1.159412 9.992820 20 C 6.220463 8.289007 2.455742 5.377784 7.515794 21 C 7.228930 9.254526 3.729602 4.819513 8.482132 22 C 7.971741 10.079770 4.867796 3.501345 9.180876 23 C 7.830742 10.036694 5.070826 2.586424 9.011685 24 C 6.910983 9.155692 4.228669 3.501574 8.108625 25 C 6.047367 8.245410 2.849238 4.820629 7.316323 26 C 3.621373 4.165714 4.409969 11.310402 4.258622 27 C 4.000787 4.543349 5.167453 11.524438 4.470031 28 C 4.963112 4.962412 6.510139 12.848776 5.124633 29 C 5.550506 5.068366 7.178638 13.908676 5.572934 30 C 5.280183 4.722968 6.658394 13.740033 5.398834 31 C 4.366491 4.258734 5.336327 12.503065 4.761988 32 H 2.094528 2.144695 6.882990 10.891811 1.077439 33 H 3.224364 2.146997 6.088927 12.467829 3.140531 34 H 3.497291 5.417266 1.961384 8.143442 4.744550 35 H 5.063416 5.866763 3.314894 10.914416 6.005930 36 H 7.351026 8.954514 3.340553 7.705684 8.581944 37 H 7.624721 9.511789 4.075891 5.620153 8.857868 38 H 8.841311 10.899434 5.825718 3.483151 10.018286 39 H 7.088743 9.347395 4.861800 3.484095 8.221055 40 H 5.505120 7.690781 2.492031 5.632002 6.768417 41 H 3.954505 4.918842 4.919462 10.749420 4.542465 42 H 6.461870 5.754192 8.247112 14.916530 6.338721 43 H 6.035446 5.191747 7.413520 14.629839 6.057310 44 H 3.283754 3.899733 3.763643 10.633778 4.107080 45 H 2.618413 4.195357 2.695675 8.930903 3.814471 46 H 5.622655 7.074703 2.924634 9.531945 6.711131 47 H 6.651962 7.841418 3.442841 10.486325 7.718239 48 H 5.879926 6.795551 4.132811 11.228155 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054205 4.644503 4.772235 3.903890 4.682944 18 C 6.703040 4.263519 4.238403 3.656516 4.326018 19 C 10.730359 8.835966 8.881194 8.881432 9.192116 20 C 7.544414 5.242686 5.249833 4.912717 5.438191 21 C 8.531321 6.309969 6.508871 6.131033 6.725139 22 C 9.485421 7.381126 7.567848 7.321310 7.829420 23 C 9.563975 7.548630 7.585051 7.508321 7.869314 24 C 8.698343 6.686794 6.541422 6.558243 6.809038 25 C 7.652549 5.486627 5.287231 5.200078 5.508842 26 C 3.289618 2.527682 1.516853 2.516190 3.004268 27 C 4.022648 3.635847 2.525830 3.555054 3.567993 28 C 4.603164 4.771013 3.793503 4.696193 4.572107 29 C 4.614861 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702337 4.709074 5.898126 34 H 4.704609 2.636448 1.919521 2.479562 3.009414 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918826 5.584703 5.821979 4.936895 5.688620 37 H 8.707560 6.489469 6.815472 6.306812 7.009144 38 H 10.311735 8.253899 8.534808 8.253650 8.805297 39 H 9.001736 7.131036 6.870041 7.025360 7.144825 40 H 7.110061 4.979918 4.552447 4.566403 4.737549 41 H 4.531184 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153161 5.413612 6.115856 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722788 10.258273 6.734838 27 C 4.828128 7.187930 6.530312 10.534412 7.363123 28 C 6.071582 8.466922 7.874918 11.877292 8.739322 29 C 6.522917 8.911640 8.507865 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682327 9.047120 31 C 4.500093 6.782015 6.560215 11.426455 7.714713 32 H 7.059182 8.501278 7.732628 10.104555 8.038569 33 H 5.474152 7.182682 7.017651 11.440435 8.010796 34 H 2.470419 4.214243 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268741 9.801499 6.920577 42 H 7.580111 9.971402 9.579873 13.921218 10.586378 43 H 6.474587 8.684628 8.601609 13.555102 9.809004 44 H 3.044626 4.662556 4.599611 9.535439 5.744034 45 H 2.631743 3.929821 3.455188 7.854353 4.314528 46 H 2.745161 4.782413 4.140493 8.473129 5.014413 47 H 2.699095 4.526513 4.395805 9.382208 5.560867 48 H 3.427876 5.713621 5.374980 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015541 9.053888 8.999617 7.885104 6.674501 27 C 8.706677 9.619020 9.369452 8.139128 7.046838 28 C 10.083663 11.000505 10.733001 9.484334 8.412929 29 C 10.820408 11.834004 11.694285 10.505174 9.356474 30 C 10.279624 11.387076 11.407704 10.316564 9.085726 31 C 8.923634 10.050474 10.126519 9.085019 7.826037 32 H 8.965798 9.529480 9.243802 8.345768 7.704954 33 H 8.978219 10.028558 10.214758 9.380419 8.252664 34 H 5.149295 6.027668 5.844189 4.703435 3.517949 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286464 9.087146 8.705445 7.418702 6.423836 42 H 11.894969 12.899904 12.734420 11.525901 10.396916 43 H 10.990490 12.148154 12.253550 11.212371 9.951697 44 H 6.707962 7.877706 8.206669 7.445551 6.197720 45 H 5.310461 6.355987 6.568142 5.796708 4.630936 46 H 6.362749 7.338478 7.212635 6.061723 4.842016 47 H 6.749228 7.894675 8.044727 7.085109 5.784532 48 H 7.780709 8.868337 8.852756 7.736731 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138754 5.137772 5.713055 6.259836 6.255396 33 H 3.393769 4.307309 4.736937 4.448326 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256610 9.528868 9.938508 9.113507 37 H 8.326236 9.154257 10.513612 11.135743 10.472759 38 H 10.034508 10.646469 12.028862 12.830300 12.335233 39 H 8.101113 8.172878 9.469771 10.584749 10.536184 40 H 5.845697 6.097749 7.445953 8.444779 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388154 5.246160 0.000000 35 H 2.804243 7.004627 4.399276 3.488797 0.000000 36 H 7.763647 9.348687 8.016765 5.250615 5.199770 37 H 9.098683 9.414605 9.050780 5.696842 6.828816 38 H 10.984083 10.350789 10.832936 7.057674 8.936626 39 H 9.377394 8.350055 9.752902 4.963966 8.038072 40 H 7.067308 7.169718 7.724730 2.691093 5.585017 41 H 3.358320 5.064700 5.006582 3.154339 4.414026 42 H 3.376735 6.943434 5.222093 6.904325 5.947149 43 H 2.129379 6.934127 3.784988 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395414 3.255552 46 H 4.353278 7.438485 6.391899 2.552958 3.054030 47 H 4.500953 8.579710 6.691631 3.837352 2.508586 48 H 3.199574 7.595334 5.774867 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844819 10.138293 7.348479 5.422751 42 H 10.993712 12.213747 13.900973 11.566764 9.466298 43 H 9.610304 11.099060 13.062632 11.485745 9.182457 44 H 5.522573 6.719435 8.685134 7.983160 5.777228 45 H 4.826446 5.503076 7.206566 6.318521 4.272278 46 H 5.800032 6.802177 8.358542 6.287310 3.970812 47 H 5.429686 6.936650 8.818349 7.499723 5.133050 48 H 6.718210 8.072418 9.857031 7.990512 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436931 6.187932 4.651631 4.331887 47 H 4.720233 6.816444 6.074745 4.766735 4.906387 48 H 3.315816 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469207680 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070687463 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000007 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3440. Iteration 1 A*A^-1 deviation from orthogonality is 3.65D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3440. Iteration 1 A^-1*A deviation from orthogonality is 3.10D-15 for 2681 2541. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000107 0.000005698 0.000002192 2 9 0.000002897 0.000004296 0.000002006 3 9 -0.000002717 -0.000002431 -0.000001288 4 8 -0.000001084 -0.000001348 -0.000000642 5 7 0.000004702 -0.000001286 0.000000078 6 7 0.000004602 -0.000003717 -0.000000853 7 7 0.000007442 -0.000003097 -0.000000277 8 7 -0.000001479 0.000001255 0.000000348 9 7 -0.000003623 -0.000007472 -0.000003304 10 6 0.000006236 -0.000004672 -0.000001085 11 6 0.000006423 -0.000000940 0.000000436 12 6 0.000003118 0.000000563 0.000000598 13 6 0.000000294 0.000000836 0.000000326 14 6 -0.000001132 0.000003168 0.000001089 15 6 -0.000004044 0.000003379 0.000000807 16 6 -0.000000916 0.000003176 0.000001093 17 6 -0.000000196 0.000004012 0.000001515 18 6 -0.000001106 0.000001698 0.000000566 19 6 -0.000003247 -0.000005871 -0.000002706 20 6 -0.000001652 -0.000000221 -0.000000318 21 6 -0.000000831 -0.000000047 -0.000000125 22 6 -0.000001360 -0.000001882 -0.000000901 23 6 -0.000002710 -0.000003971 -0.000001851 24 6 -0.000003445 -0.000004225 -0.000002038 25 6 -0.000002924 -0.000002364 -0.000001242 26 6 0.000000109 0.000000893 0.000000340 27 6 -0.000001286 -0.000000850 -0.000000461 28 6 -0.000001396 -0.000000712 -0.000000446 29 6 -0.000000069 0.000001029 0.000000386 30 6 0.000001373 0.000002725 0.000001253 31 6 0.000001505 0.000002578 0.000001176 32 1 0.000006584 -0.000006700 -0.000001780 33 1 0.000006860 0.000000884 0.000001180 34 1 -0.000001320 -0.000001177 -0.000000624 35 1 -0.000000123 0.000004760 0.000001827 36 1 0.000000122 0.000004857 0.000001889 37 1 0.000000152 0.000001576 0.000000630 38 1 -0.000000783 -0.000001701 -0.000000772 39 1 -0.000004443 -0.000005848 -0.000002797 40 1 -0.000003513 -0.000002530 -0.000001407 41 1 -0.000002292 -0.000002267 -0.000001155 42 1 -0.000000186 0.000001052 0.000000389 43 1 0.000002417 0.000004162 0.000001898 44 1 0.000004101 0.000002336 0.000001404 45 1 0.000003138 0.000000081 0.000000404 46 1 -0.000005061 0.000001772 0.000000065 47 1 -0.000005003 0.000005043 0.000001336 48 1 -0.000004242 0.000003502 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000065 RMS 0.000000014 Search for a local minimum. Step number 84 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 84 DE= -6.96D-11 DEPred=-2.08D-11 R= 3.34D+00 Trust test= 3.34D+00 RLast= 6.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 ITU= 1 -1 0 0 Eigenvalues --- 0.00208 0.00233 0.00287 0.00346 0.00694 Eigenvalues --- 0.00844 0.01136 0.01354 0.01686 0.01769 Eigenvalues --- 0.01826 0.01893 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02300 0.02313 0.02317 0.02327 0.02550 Eigenvalues --- 0.02595 0.02677 0.03585 0.03838 0.04725 Eigenvalues --- 0.04837 0.04980 0.05382 0.05452 0.05597 Eigenvalues --- 0.05697 0.05950 0.05982 0.06547 0.06956 Eigenvalues --- 0.07540 0.08294 0.08473 0.09609 0.12751 Eigenvalues --- 0.14889 0.15552 0.15806 0.15897 0.15985 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16012 Eigenvalues --- 0.16026 0.16078 0.16173 0.16478 0.17121 Eigenvalues --- 0.19244 0.19495 0.20885 0.22055 0.22269 Eigenvalues --- 0.22824 0.22891 0.23134 0.23620 0.24051 Eigenvalues --- 0.24293 0.24665 0.24955 0.25004 0.25086 Eigenvalues --- 0.25269 0.25679 0.25826 0.26469 0.26529 Eigenvalues --- 0.29494 0.30041 0.30518 0.31353 0.32596 Eigenvalues --- 0.33759 0.34176 0.34847 0.34950 0.34995 Eigenvalues --- 0.35063 0.35135 0.35380 0.35848 0.35950 Eigenvalues --- 0.35989 0.36008 0.36043 0.36072 0.36179 Eigenvalues --- 0.36412 0.36495 0.36631 0.37297 0.38553 Eigenvalues --- 0.39246 0.40322 0.41512 0.42435 0.42928 Eigenvalues --- 0.43227 0.43898 0.46122 0.46305 0.46969 Eigenvalues --- 0.47084 0.47338 0.47631 0.48015 0.48350 Eigenvalues --- 0.48845 0.49497 0.50690 0.52256 0.52792 Eigenvalues --- 0.53538 0.53805 0.54558 0.55833 0.60182 Eigenvalues --- 0.63631 0.67491 1.29125 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.09594876D-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= 2.07721609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 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0.01063 D29 -3.13838 -0.00000 0.00000 -0.00000 -0.00000 -3.13838 D30 1.25010 0.00000 0.00000 -0.00000 -0.00000 1.25009 D31 -2.92187 0.00000 0.00000 -0.00000 -0.00000 -2.92187 D32 -0.81066 -0.00000 0.00000 -0.00000 -0.00000 -0.81066 D33 -2.92536 0.00000 0.00000 -0.00000 -0.00000 -2.92536 D34 -0.81414 0.00000 0.00000 -0.00000 -0.00000 -0.81414 D35 1.29707 -0.00000 0.00000 -0.00000 -0.00000 1.29707 D36 -0.84155 0.00000 0.00000 -0.00000 -0.00000 -0.84155 D37 1.26967 0.00000 0.00000 -0.00000 -0.00000 1.26966 D38 -2.90231 -0.00000 0.00000 -0.00000 -0.00000 -2.90231 D39 -0.98069 -0.00000 0.00000 0.00000 0.00000 -0.98069 D40 1.14423 0.00000 0.00000 0.00000 0.00000 1.14423 D41 -3.07578 -0.00000 0.00000 0.00000 0.00000 -3.07578 D42 -3.08319 -0.00000 0.00000 0.00000 0.00000 -3.08319 D43 -0.95826 0.00000 0.00000 0.00000 0.00000 -0.95826 D44 1.10491 -0.00000 0.00000 0.00000 0.00000 1.10491 D45 1.07367 0.00000 0.00000 0.00000 0.00000 1.07367 D46 -3.08459 0.00000 0.00000 0.00000 0.00000 -3.08459 D47 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0.00000 0.00000 0.00000 0.00218 D84 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-1.656167D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103202 6.706965 2 9 0 -1.697974 11.030850 3.033312 3 9 0 2.321152 9.169685 -0.074235 4 8 0 1.177311 8.315310 4.492344 5 7 0 1.079638 11.286671 4.980771 6 7 0 2.365440 11.070328 5.325514 7 7 0 2.158571 13.025062 4.211880 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577038 4.014996 12.028590 10 6 0 2.968296 12.140096 4.844122 11 6 0 0.977250 12.448361 4.315568 12 6 0 0.046909 10.313803 5.240855 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262496 7.089579 3.487094 16 6 0 -1.427896 7.895380 5.824323 17 6 0 -2.170519 7.374877 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820721 4.525143 11.313069 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209353 6.270762 10.078598 22 6 0 0.686380 5.659853 10.934076 23 6 0 1.889803 5.153195 10.432556 24 6 0 2.181346 5.264807 9.070375 25 6 0 1.275687 5.875459 8.223209 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221338 9.171608 1.995013 28 6 0 1.317709 9.627943 0.693632 29 6 0 0.424067 10.533389 0.153381 30 6 0 -0.604301 11.000354 0.960179 31 6 0 -0.697944 10.542407 2.259039 32 1 0 4.028990 12.289452 4.960296 33 1 0 0.037485 12.824263 3.946796 34 1 0 0.991858 7.854070 5.328291 35 1 0 -2.085134 8.975074 4.125306 36 1 0 -2.727346 7.232254 8.982028 37 1 0 -1.127543 6.672573 10.482523 38 1 0 0.464516 5.577975 11.988019 39 1 0 3.110639 4.872248 8.683967 40 1 0 1.494870 5.956641 7.169163 41 1 0 1.937680 8.464727 2.381705 42 1 0 0.534557 10.864829 -0.868152 43 1 0 -1.328847 11.713569 0.596332 44 1 0 -0.907562 10.831519 5.209442 45 1 0 0.199132 9.921039 6.243299 46 1 0 -0.412073 6.452171 3.721668 47 1 0 -2.178023 6.518111 3.627608 48 1 0 -1.197660 7.387404 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382589 3.401937 5.619258 3.012821 0.000000 6 N 6.201955 4.665521 5.724657 3.113832 1.348680 7 N 7.487682 4.498760 5.767248 4.819056 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523560 9 N 9.328373 12.568333 13.214630 9.002577 10.430054 10 C 7.364364 5.126748 5.782074 4.237968 2.077026 11 C 6.297003 3.287909 5.641468 4.141665 1.342573 12 C 3.966826 2.903794 5.893332 2.414965 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752982 3.991136 5.463738 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301182 17 C 1.711870 6.243461 9.474304 4.990836 5.951738 18 C 2.538386 6.275023 8.760667 4.097470 5.467117 19 C 8.171588 11.458499 12.308209 7.974237 9.425902 20 C 3.975442 7.546961 9.488465 4.771021 6.242613 21 C 4.688198 8.631945 10.857588 6.108129 7.266958 22 C 6.059624 9.846564 11.669375 6.984868 8.201072 23 C 6.749035 10.107808 11.256593 6.767033 8.246081 24 C 6.283986 9.205569 9.944421 5.592140 7.362165 25 C 4.971894 7.896566 8.988464 4.458913 6.311343 26 C 5.204106 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930908 4.929594 30 C 6.833822 2.344127 3.602726 4.781191 4.368385 31 C 5.531200 1.355778 4.055056 3.669359 3.334899 32 H 8.283850 6.172152 6.164102 4.913742 3.115231 33 H 6.208938 2.657556 5.894044 4.682679 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442370 7.132753 10.547837 6.047861 6.851386 37 H 4.410474 8.649319 11.383067 6.625193 7.512046 38 H 6.753046 10.704998 12.721849 8.011631 9.059200 39 H 7.106784 9.642668 9.787612 5.758657 7.680068 40 H 4.915170 7.283344 7.967007 3.581832 5.776737 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889394 43 H 7.269884 2.557583 4.499277 5.745250 5.020592 44 H 3.696807 2.323796 6.411203 3.345480 2.051443 45 H 3.624931 3.890335 6.706618 2.569250 2.057722 46 H 4.223804 4.805380 5.409647 2.567366 5.213725 47 H 3.538352 4.576947 6.401333 3.903327 5.931490 48 H 4.648442 3.724851 4.678741 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688062 0.000000 9 N 9.806983 12.012256 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862983 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587315 3.289165 9.910103 3.468032 13 C 3.198328 4.419679 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691051 6.889047 3.133085 10.287434 6.726726 16 C 4.971771 6.463463 1.301534 8.865646 6.189097 17 C 6.463443 8.097433 2.300813 7.744383 7.715948 18 C 5.740826 7.617392 1.376349 6.843739 7.045100 19 C 8.882428 11.095672 6.465061 1.159412 9.992825 20 C 6.220461 8.289007 2.455742 5.377784 7.515792 21 C 7.228913 9.254513 3.729600 4.819513 8.482115 22 C 7.971728 10.079760 4.867795 3.501345 9.180862 23 C 7.830745 10.036699 5.070826 2.586424 9.011688 24 C 6.911002 9.155711 4.228669 3.501574 8.108644 25 C 6.047385 8.245427 2.849238 4.820629 7.316341 26 C 3.621378 4.165715 4.409970 11.310403 4.258626 27 C 4.000793 4.543348 5.167453 11.524437 4.470035 28 C 4.963119 4.962412 6.510139 12.848775 5.124639 29 C 5.550513 5.068368 7.178638 13.908676 5.572941 30 C 5.280190 4.722972 6.658394 13.740034 5.398840 31 C 4.366496 4.258737 5.336328 12.503067 4.761994 32 H 2.094528 2.144695 6.882991 10.891817 1.077439 33 H 3.224364 2.146997 6.088930 12.467839 3.140531 34 H 3.497292 5.417265 1.961385 8.143442 4.744550 35 H 5.063417 5.866764 3.314894 10.914416 6.005932 36 H 7.351011 8.954503 3.340553 7.705683 8.581930 37 H 7.624691 9.511763 4.075889 5.620154 8.857837 38 H 8.841291 10.899416 5.825717 3.483151 10.018264 39 H 7.088774 9.347426 4.861800 3.484094 8.221088 40 H 5.505154 7.690812 2.492032 5.632002 6.768450 41 H 3.954509 4.918840 4.919462 10.749418 4.542467 42 H 6.461878 5.754195 8.247112 14.916530 6.338728 43 H 6.035452 5.191752 7.413521 14.629842 6.057317 44 H 3.283754 3.899734 3.763647 10.633787 4.107080 45 H 2.618412 4.195357 2.695679 8.930912 3.814470 46 H 5.622657 7.074703 2.924629 9.531935 6.711132 47 H 6.651964 7.841418 3.442837 10.486316 7.718240 48 H 5.879929 6.795551 4.132808 11.228147 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892103 2.503811 1.499647 2.477763 17 C 7.054197 4.644496 4.772232 3.903890 4.682947 18 C 6.703039 4.263518 4.238403 3.656515 4.326017 19 C 10.730368 8.835972 8.881195 8.881430 9.192109 20 C 7.544415 5.242688 5.249833 4.912716 5.438188 21 C 8.531311 6.309961 6.508866 6.131031 6.725139 22 C 9.485415 7.381121 7.567845 7.321308 7.829418 23 C 9.563981 7.548635 7.585053 7.508320 7.869308 24 C 8.698361 6.686809 6.541429 6.558243 6.809029 25 C 7.652566 5.486642 5.287238 5.200078 5.508833 26 C 3.289616 2.527682 1.516853 2.516190 3.004269 27 C 4.022644 3.635847 2.525830 3.555055 3.567994 28 C 4.603161 4.771013 3.793503 4.696193 4.572108 29 C 4.614860 5.106158 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702334 4.709073 5.898124 34 H 4.704608 2.636449 1.919521 2.479562 3.009413 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918816 5.584695 5.821976 4.936895 5.688624 37 H 8.707538 6.489452 6.815462 6.306809 7.009147 38 H 10.311722 8.253890 8.534802 8.253648 8.805297 39 H 9.001764 7.131058 6.870052 7.025360 7.144813 40 H 7.110089 4.979942 4.552460 4.566404 4.737536 41 H 4.531180 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037390 43 H 4.437423 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722787 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739321 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682328 9.047119 31 C 4.500093 6.782012 6.560214 11.426457 7.714713 32 H 7.059180 8.501265 7.732622 10.104560 8.038565 33 H 5.474152 7.182677 7.017651 11.440444 8.010799 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580287 2.144395 41 H 4.847977 7.102669 6.268740 9.801497 6.920576 42 H 7.580111 9.971401 9.579872 13.921218 10.586377 43 H 6.474587 8.684626 8.601608 13.555104 9.809004 44 H 3.044626 4.662551 4.599611 9.535447 5.744037 45 H 2.631740 3.929812 3.455186 7.854361 4.314530 46 H 2.745161 4.782415 4.140491 8.473120 5.014408 47 H 2.699096 4.526519 4.395805 9.382200 5.560864 48 H 3.427877 5.713624 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015536 9.053884 8.999618 7.885110 6.674507 27 C 8.706671 9.619015 9.369451 8.139132 7.046842 28 C 10.083658 11.000500 10.733000 9.484337 8.412932 29 C 10.820403 11.834000 11.694285 10.505178 9.356478 30 C 10.279620 11.387073 11.407705 10.316569 9.085731 31 C 8.923630 10.050470 10.126520 9.085025 7.826043 32 H 8.965779 9.529463 9.243804 8.345788 7.704972 33 H 8.978212 10.028555 10.214766 9.380436 8.252680 34 H 5.149289 6.027663 5.844189 4.703441 3.517955 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289037 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087140 8.705443 7.418704 6.423839 42 H 11.894964 12.899900 12.734420 11.525905 10.396919 43 H 10.990486 12.148151 12.253551 11.212377 9.951702 44 H 6.707957 7.877704 8.206676 7.445566 6.197734 45 H 5.310452 6.355982 6.568148 5.796726 4.630954 46 H 6.362748 7.338474 7.212627 6.061710 4.842004 47 H 6.749231 7.894675 8.044720 7.085096 5.784519 48 H 7.780708 8.868334 8.852749 7.736722 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138759 5.137778 5.713064 6.259845 6.255405 33 H 3.393763 4.307302 4.736930 4.448319 3.557866 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234989 8.256608 9.528867 9.938506 9.113504 37 H 8.326227 9.154248 10.513603 11.135734 10.472751 38 H 10.034501 10.646462 12.028855 12.830293 12.335227 39 H 8.101122 8.172886 9.469777 10.584757 10.536193 40 H 5.845708 6.097759 7.445961 8.444787 8.270250 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360045 3.611746 4.716638 5.485266 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388154 5.246158 0.000000 35 H 2.804243 7.004628 4.399276 3.488797 0.000000 36 H 7.763644 9.348671 8.016759 5.250612 5.199770 37 H 9.098673 9.414572 9.050763 5.696833 6.828814 38 H 10.984077 10.350763 10.832927 7.057667 8.936625 39 H 9.377404 8.350090 9.752928 4.963975 8.038074 40 H 7.067319 7.169753 7.724755 2.691108 5.585018 41 H 3.358320 5.064704 5.006575 3.154339 4.414027 42 H 3.376735 6.943444 5.222086 6.904325 5.947149 43 H 2.129379 6.934136 3.784985 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395415 3.255551 46 H 4.353279 7.438487 6.391896 2.552956 3.054030 47 H 4.500953 8.579712 6.691630 3.837351 2.508586 48 H 3.199575 7.595337 5.774864 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844810 10.138285 7.348486 5.422760 42 H 10.993710 12.213739 13.900966 11.566771 9.466305 43 H 9.610301 11.099051 13.062626 11.485754 9.182467 44 H 5.522566 6.719421 8.685128 7.983181 5.777250 45 H 4.826435 5.503056 7.206556 6.318546 4.272307 46 H 5.800035 6.802179 8.358540 6.287294 3.970794 47 H 5.429694 6.936658 8.818353 7.499705 5.133031 48 H 6.718214 8.072420 9.857030 7.990500 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371531 6.436933 6.187932 4.651631 4.331886 47 H 4.720234 6.816444 6.074744 4.766735 4.906386 48 H 3.315816 5.104015 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469488683 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070968467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2546. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 903. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2528 469. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000080 0.000005676 0.000002214 2 9 0.000002899 0.000004295 0.000002014 3 9 -0.000002752 -0.000002421 -0.000001260 4 8 -0.000001032 -0.000001328 -0.000000684 5 7 0.000004825 -0.000001229 0.000000089 6 7 0.000004629 -0.000003730 -0.000000887 7 7 0.000007419 -0.000003060 -0.000000285 8 7 -0.000001466 0.000001286 0.000000298 9 7 -0.000003606 -0.000007475 -0.000003284 10 6 0.000006194 -0.000004749 -0.000001048 11 6 0.000006373 -0.000000942 0.000000425 12 6 0.000003128 0.000000576 0.000000613 13 6 0.000000211 0.000000743 0.000000358 14 6 -0.000001122 0.000003189 0.000001073 15 6 -0.000004047 0.000003386 0.000000811 16 6 -0.000000845 0.000003158 0.000001164 17 6 -0.000000290 0.000004022 0.000001528 18 6 -0.000001080 0.000001736 0.000000474 19 6 -0.000003365 -0.000005791 -0.000002823 20 6 -0.000001622 -0.000000253 -0.000000308 21 6 -0.000000884 -0.000000048 -0.000000075 22 6 -0.000001308 -0.000001942 -0.000000914 23 6 -0.000002600 -0.000004031 -0.000001822 24 6 -0.000003437 -0.000004212 -0.000001934 25 6 -0.000002883 -0.000002361 -0.000001265 26 6 0.000000192 0.000000825 0.000000381 27 6 -0.000001235 -0.000000872 -0.000000522 28 6 -0.000001369 -0.000000734 -0.000000441 29 6 -0.000000041 0.000001007 0.000000387 30 6 0.000001372 0.000002759 0.000001189 31 6 0.000001378 0.000002675 0.000001198 32 1 0.000006593 -0.000006706 -0.000001788 33 1 0.000006849 0.000000905 0.000001183 34 1 -0.000001346 -0.000001201 -0.000000593 35 1 -0.000000122 0.000004769 0.000001815 36 1 0.000000110 0.000004858 0.000001889 37 1 0.000000143 0.000001541 0.000000619 38 1 -0.000000811 -0.000001717 -0.000000769 39 1 -0.000004451 -0.000005809 -0.000002799 40 1 -0.000003510 -0.000002502 -0.000001404 41 1 -0.000002308 -0.000002266 -0.000001157 42 1 -0.000000190 0.000001056 0.000000387 43 1 0.000002425 0.000004162 0.000001905 44 1 0.000004071 0.000002352 0.000001400 45 1 0.000003131 0.000000076 0.000000415 46 1 -0.000005053 0.000001770 0.000000068 47 1 -0.000005001 0.000005048 0.000001339 48 1 -0.000004246 0.000003508 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002795 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 0.000000038 Search for a local minimum. Step number 85 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 85 DE= 2.82D-11 DEPred=-1.66D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 3.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00234 0.00316 0.00364 0.00692 Eigenvalues --- 0.00845 0.01141 0.01358 0.01686 0.01772 Eigenvalues --- 0.01827 0.01896 0.01959 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02300 0.02313 0.02317 0.02327 0.02559 Eigenvalues --- 0.02596 0.02679 0.03586 0.03857 0.04726 Eigenvalues --- 0.04842 0.04978 0.05382 0.05455 0.05597 Eigenvalues --- 0.05697 0.05960 0.05979 0.06555 0.06988 Eigenvalues --- 0.07557 0.08323 0.08484 0.09610 0.12760 Eigenvalues --- 0.14906 0.15575 0.15822 0.15895 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16017 Eigenvalues --- 0.16026 0.16080 0.16173 0.16488 0.17122 Eigenvalues --- 0.19243 0.19504 0.20887 0.22054 0.22260 Eigenvalues --- 0.22836 0.22894 0.23140 0.23625 0.24040 Eigenvalues --- 0.24280 0.24668 0.24955 0.25006 0.25078 Eigenvalues --- 0.25262 0.25665 0.25839 0.26493 0.26556 Eigenvalues --- 0.29532 0.30040 0.30539 0.31366 0.32601 Eigenvalues --- 0.33767 0.34162 0.34854 0.34954 0.34996 Eigenvalues --- 0.35067 0.35140 0.35382 0.35849 0.35950 Eigenvalues --- 0.35988 0.36007 0.36042 0.36074 0.36181 Eigenvalues --- 0.36412 0.36495 0.36630 0.37296 0.38551 Eigenvalues --- 0.39245 0.40347 0.41532 0.42424 0.42926 Eigenvalues --- 0.43243 0.43913 0.46126 0.46302 0.46975 Eigenvalues --- 0.47109 0.47336 0.47634 0.48007 0.48358 Eigenvalues --- 0.48844 0.49514 0.50696 0.52248 0.52806 Eigenvalues --- 0.53559 0.53807 0.54561 0.55815 0.60192 Eigenvalues --- 0.63640 0.67447 1.29147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-3.78768918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.65110747D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005184 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24370 D6 -0.85110 -0.00000 0.00000 -0.00002 -0.00002 -0.85112 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93438 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00002 0.00002 -1.34745 D15 2.79712 0.00000 0.00000 0.00003 0.00003 2.79715 D16 0.75015 0.00000 0.00000 0.00003 0.00003 0.75017 D17 1.70791 0.00000 0.00000 0.00002 0.00002 1.70793 D18 -0.43068 0.00000 0.00000 0.00003 0.00003 -0.43066 D19 -2.47766 -0.00000 0.00000 0.00003 0.00003 -2.47763 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 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-0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.588725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103158 6.706951 2 9 0 -1.697954 11.030872 3.033337 3 9 0 2.321122 9.169671 -0.074254 4 8 0 1.177304 8.315282 4.492328 5 7 0 1.079668 11.286652 4.980762 6 7 0 2.365478 11.070287 5.325458 7 7 0 2.158594 13.025048 4.211872 8 7 0 -0.480507 7.326306 6.511778 9 7 0 3.577048 4.015057 12.028622 10 6 0 2.968331 12.140059 4.844068 11 6 0 0.977269 12.448358 4.315588 12 6 0 0.046937 10.313790 5.240859 13 6 0 0.063486 9.133600 4.239503 14 6 0 -1.258133 8.319264 4.395883 15 6 0 -1.262525 7.089593 3.487088 16 6 0 -1.427900 7.895378 5.824324 17 6 0 -2.170539 7.374832 8.072283 18 6 0 -0.877209 7.027833 7.795474 19 6 0 2.820728 4.525190 11.313094 20 6 0 0.069095 6.385312 8.712491 21 6 0 -0.209396 6.270696 10.078588 22 6 0 0.686341 5.659803 10.934073 23 6 0 1.889806 5.153225 10.432573 24 6 0 2.181386 5.264901 9.070407 25 6 0 1.275723 5.875537 8.223233 26 6 0 0.192755 9.629652 2.811896 27 6 0 1.221324 9.171597 1.995003 28 6 0 1.317691 9.627939 0.693624 29 6 0 0.424058 10.533401 0.153386 30 6 0 -0.604297 11.000376 0.960195 31 6 0 -0.697936 10.542422 2.259053 32 1 0 4.029030 12.289400 4.960208 33 1 0 0.037497 12.824278 3.946855 34 1 0 0.991856 7.854051 5.328281 35 1 0 -2.085133 8.975094 4.125319 36 1 0 -2.727375 7.232190 8.982005 37 1 0 -1.127622 6.672442 10.482500 38 1 0 0.464446 5.577874 11.988006 39 1 0 3.110712 4.872405 8.684013 40 1 0 1.494936 5.956768 7.169197 41 1 0 1.937659 8.464703 2.381684 42 1 0 0.534545 10.864846 -0.868146 43 1 0 -1.328835 11.713604 0.596358 44 1 0 -0.907531 10.831513 5.209462 45 1 0 0.199171 9.921020 6.243300 46 1 0 -0.412108 6.452173 3.721649 47 1 0 -2.178058 6.518135 3.627606 48 1 0 -1.197697 7.387426 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849548 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647058 4.215470 4.784555 0.000000 5 N 5.382639 3.401922 5.619253 3.012829 0.000000 6 N 6.202016 4.665496 5.724613 3.113826 1.348680 7 N 7.487728 4.498738 5.767254 4.819074 2.185702 8 N 2.551101 5.225470 7.390733 2.793670 4.523549 9 N 9.328374 12.568312 13.214651 9.002579 10.430020 10 C 7.364421 5.126720 5.782039 4.237973 2.077026 11 C 6.297043 3.287895 5.641492 4.141686 1.342573 12 C 3.966872 2.903791 5.893331 2.414966 1.442444 13 C 3.993464 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066397 5.789334 2.437350 3.822668 15 C 3.752955 3.991136 5.463735 2.909568 5.033113 16 C 1.731166 4.206407 7.104379 2.955947 4.301190 17 C 1.711870 6.243472 9.474309 4.990850 5.951780 18 C 2.538386 6.275021 8.760674 4.097478 5.467130 19 C 8.171589 11.458479 12.308229 7.974239 9.425873 20 C 3.975443 7.546952 9.488476 4.771027 6.242611 21 C 4.688197 8.631955 10.857614 6.108157 7.267002 22 C 6.059623 9.846567 11.669403 6.984891 8.201101 23 C 6.749037 10.107791 11.256611 6.767036 8.246059 24 C 6.283989 9.205537 9.944424 5.592120 7.362096 25 C 4.971898 7.896534 8.988463 4.458890 6.311277 26 C 5.204118 2.363733 3.615437 2.349629 2.869886 27 C 6.352224 3.613478 2.343370 2.640425 3.661733 28 C 7.503059 4.066521 1.344068 4.021558 4.602992 29 C 7.740925 3.611721 2.347431 4.930907 4.929581 30 C 6.833832 2.344127 3.602726 4.781191 4.368369 31 C 5.531214 1.355778 4.055056 3.669358 3.334885 32 H 8.283912 6.172120 6.164046 4.913742 3.115231 33 H 6.208966 2.657557 5.894099 4.682707 2.125883 34 H 4.138786 4.753319 5.717096 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011365 36 H 2.442368 7.132766 10.547842 6.047877 6.851436 37 H 4.410471 8.649347 11.383103 6.625237 7.512135 38 H 6.753043 10.705011 12.721885 8.011664 9.059255 39 H 7.106788 9.642620 9.787604 5.758619 7.679959 40 H 4.915177 7.283297 7.966989 3.581775 5.776622 41 H 6.501286 4.497505 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587613 5.970602 5.889381 43 H 7.269896 2.557584 4.499278 5.745250 5.020575 44 H 3.696848 2.323797 6.411207 3.345480 2.051442 45 H 3.624991 3.890336 6.706615 2.569249 2.057723 46 H 4.223780 4.805378 5.409641 2.567363 5.213727 47 H 3.538307 4.576948 6.401331 3.903324 5.931489 48 H 4.648416 3.724849 4.678740 3.271837 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688055 0.000000 9 N 9.806966 12.012224 7.606819 0.000000 10 C 1.318931 1.355931 6.152070 10.862965 0.000000 11 C 2.201372 1.318656 5.760536 11.720508 2.082946 12 C 2.440303 3.587315 3.289148 9.910068 3.468032 13 C 3.198316 4.419684 2.953891 9.960671 4.224029 14 C 4.643576 5.818271 2.463266 10.008191 5.715098 15 C 5.691040 6.889048 3.133103 10.287470 6.726718 16 C 4.971784 6.463470 1.301534 8.865648 6.189109 17 C 6.463505 8.097475 2.300813 7.744383 7.716006 18 C 5.740857 7.617406 1.376349 6.843740 7.045128 19 C 8.882417 11.095645 6.465063 1.159412 9.992813 20 C 6.220480 8.289009 2.455743 5.377785 7.515809 21 C 7.228990 9.254566 3.729604 4.819513 8.482191 22 C 7.971789 10.079799 4.867799 3.501345 9.180925 23 C 7.830742 10.036681 5.070828 2.586423 9.011685 24 C 6.910936 9.155640 4.228669 3.501574 8.108577 25 C 6.047322 8.245361 2.849237 4.820629 7.316278 26 C 3.621347 4.165713 4.409967 11.310401 4.258602 27 C 4.000756 4.543355 5.167454 11.524446 4.470009 28 C 4.963075 4.962412 6.510142 12.848786 5.124602 29 C 5.550467 5.068355 7.178638 13.908680 5.572896 30 C 5.280148 4.722950 6.658392 13.740028 5.398797 31 C 4.366462 4.258720 5.336323 12.503058 4.761960 32 H 2.094528 2.144695 6.882994 10.891809 1.077439 33 H 3.224364 2.146997 6.088912 12.467789 3.140531 34 H 3.497288 5.417274 1.961385 8.143443 4.744553 35 H 5.063409 5.866756 3.314893 10.914415 6.005922 36 H 7.351087 8.954555 3.340553 7.705684 8.582003 37 H 7.624819 9.511865 4.075896 5.620152 8.857967 38 H 8.841384 10.899486 5.825721 3.483151 10.018362 39 H 7.088654 9.347308 4.861799 3.484095 8.220965 40 H 5.505025 7.690695 2.492029 5.632001 6.768324 41 H 3.954479 4.918856 4.919466 10.749435 4.542452 42 H 6.461830 5.754180 8.247113 14.916536 6.338680 43 H 6.035411 5.191723 7.413517 14.629831 6.057271 44 H 3.283756 3.899730 3.763623 10.633742 4.107080 45 H 2.618423 4.195357 2.695661 8.930868 3.814476 46 H 5.622647 7.074709 2.924655 9.531983 6.711128 47 H 6.651956 7.841418 3.442857 10.486358 7.718234 48 H 5.879910 6.795550 4.132824 11.228185 6.761115 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439245 1.547849 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866809 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892108 2.503813 1.499648 2.477763 17 C 7.054227 4.644527 4.772246 3.903889 4.682933 18 C 6.703043 4.263521 4.238407 3.656517 4.326023 19 C 10.730331 8.835940 8.881188 8.881436 9.192143 20 C 7.544406 5.242677 5.249833 4.912720 5.438204 21 C 8.531345 6.309987 6.508886 6.131037 6.725143 22 C 9.485435 7.381133 7.567859 7.321315 7.829430 23 C 9.563953 7.548608 7.585047 7.508326 7.869338 24 C 8.698290 6.686747 6.541403 6.558247 6.809073 25 C 7.652499 5.486580 5.287211 5.200081 5.508875 26 C 3.289629 2.527681 1.516853 2.516189 3.004267 27 C 4.022666 3.635846 2.525830 3.555054 3.567991 28 C 4.603181 4.771012 3.793503 4.696192 4.572106 29 C 4.614871 5.106156 4.334260 5.072568 5.081136 30 C 3.982043 4.384015 3.832055 4.406791 4.702411 31 C 3.266228 3.081927 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118987 6.635853 7.563639 33 H 1.077243 2.824373 3.702353 4.709080 5.898139 34 H 4.704617 2.636443 1.919520 2.479565 3.009422 35 H 4.634444 2.753590 2.157481 1.089609 2.153866 36 H 7.918854 5.584732 5.821992 4.936894 5.688606 37 H 8.707615 6.489514 6.815500 6.306818 7.009137 38 H 10.311767 8.253920 8.534826 8.253656 8.805301 39 H 9.001654 7.130968 6.870010 7.025362 7.144869 40 H 7.109979 4.979842 4.552408 4.566405 4.737596 41 H 4.531208 3.894719 2.722396 3.780375 3.654315 42 H 5.438255 6.153159 5.413612 6.115855 6.037388 43 H 4.437415 5.042184 4.676268 5.095383 5.453640 44 H 2.639255 1.086292 2.183255 2.663875 4.134557 45 H 3.272452 1.087350 2.157230 2.846455 4.213103 46 H 6.183637 4.175022 2.772077 2.157865 1.088362 47 H 6.752552 4.686170 3.498513 2.163464 1.088353 48 H 5.818368 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392372 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938352 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192014 5.722791 10.258272 6.734840 27 C 4.828128 7.187937 6.530317 10.534420 7.363129 28 C 6.071583 8.466926 7.874923 11.877302 8.739328 29 C 6.522917 8.911645 8.507868 12.898903 9.517927 30 C 5.829158 8.135076 7.910538 12.682323 9.047119 31 C 4.500093 6.782022 6.560215 11.426448 7.714711 32 H 7.059194 8.501332 7.732658 10.104559 8.038593 33 H 5.474151 7.182690 7.017644 11.440398 8.010779 34 H 2.470422 4.214254 3.203605 7.088305 3.802836 35 H 2.117630 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718488 2.721969 4.570563 2.155807 38 H 6.851480 5.050257 4.634624 2.667530 3.396653 39 H 6.157531 5.876051 4.619404 2.667717 3.397224 40 H 3.756310 4.032639 2.677028 4.580285 2.144395 41 H 4.847978 7.102677 6.268748 9.801513 6.920587 42 H 7.580111 9.971406 9.579876 13.921224 10.586382 43 H 6.474588 8.684633 8.601609 13.555094 9.809002 44 H 3.044623 4.662572 4.599604 9.535405 5.744016 45 H 2.631754 3.929857 3.455195 7.854321 4.314518 46 H 2.745162 4.782405 4.140502 8.473165 5.014433 47 H 2.699093 4.526492 4.395808 9.382239 5.560881 48 H 3.427876 5.713611 5.374984 10.150584 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015555 9.053900 8.999617 7.885091 6.674487 27 C 8.706695 9.619038 9.369460 8.139123 7.046831 28 C 10.083681 11.000523 10.733010 9.484332 8.412924 29 C 10.820423 11.834018 11.694289 10.505168 9.356466 30 C 10.279635 11.387085 11.407702 10.316551 9.085712 31 C 8.923645 10.050481 10.126514 9.085001 7.826020 32 H 8.965872 9.529544 9.243812 8.345724 7.704913 33 H 8.978226 10.028556 10.214727 9.380363 8.252613 34 H 5.149314 6.027684 5.844191 4.703422 3.517932 35 H 6.802468 8.064202 8.377844 7.511498 6.139667 36 H 2.909842 4.235141 5.267314 5.289043 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136467 1.079650 41 H 8.286485 9.087168 8.705458 7.418702 6.423833 42 H 11.894984 12.899919 12.734426 11.525897 10.396909 43 H 10.990499 12.148160 12.253544 11.212355 9.951682 44 H 6.707968 7.877702 8.206640 7.445500 6.197670 45 H 5.310483 6.355995 6.568115 5.796650 4.630879 46 H 6.362759 7.338495 7.212668 6.061768 4.842060 47 H 6.749224 7.894680 8.044754 7.085155 5.784576 48 H 7.780715 8.868349 8.852780 7.736765 6.467219 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138727 5.137739 5.713009 6.259784 6.255350 33 H 3.393799 4.307349 4.736981 4.448365 3.557900 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.235001 8.256617 9.528874 9.938513 9.113513 37 H 8.326263 9.154284 10.513639 11.135767 10.472781 38 H 10.034526 10.646494 12.028887 12.830320 12.335248 39 H 8.101089 8.172864 9.469760 10.584734 10.536160 40 H 5.845668 6.097728 7.445936 8.444759 8.270215 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263418 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038888 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717725 0.000000 33 H 2.931962 4.152748 0.000000 34 H 4.416208 5.388156 5.246170 0.000000 35 H 2.804243 7.004617 4.399275 3.488799 0.000000 36 H 7.763655 9.348756 8.016776 5.250628 5.199768 37 H 9.098705 9.414721 9.050814 5.696872 6.828819 38 H 10.984097 10.350883 10.832948 7.057696 8.936627 39 H 9.377366 8.349961 9.752825 4.963940 8.038069 40 H 7.067278 7.169623 7.724656 2.691049 5.585014 41 H 3.358320 5.064675 5.006622 3.154342 4.414025 42 H 3.376735 6.943377 5.222132 6.904327 5.947148 43 H 2.129379 6.934079 3.785008 6.532446 4.530451 44 H 2.971938 5.153367 2.541331 3.533705 2.451205 45 H 4.131000 4.682240 3.705226 2.395407 3.255559 46 H 4.353276 7.438478 6.391915 2.552967 3.054029 47 H 4.500954 8.579701 6.691640 3.837359 2.508586 48 H 3.199574 7.595315 5.774885 3.652646 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263628 0.000000 38 H 4.686205 2.449349 0.000000 39 H 6.304018 4.943496 4.291477 0.000000 40 H 4.768740 4.285787 4.942306 2.466017 0.000000 41 H 8.175932 8.844849 10.138321 7.348470 5.422732 42 H 10.993716 12.213771 13.900994 11.566751 9.466281 43 H 9.610310 11.099080 13.062644 11.485719 9.182432 44 H 5.522594 6.719467 8.685143 7.983092 5.777158 45 H 4.826488 5.503131 7.206590 6.318439 4.272188 46 H 5.800021 6.802175 8.358553 6.287367 3.970873 47 H 5.429660 6.936627 8.818344 7.499784 5.133117 48 H 6.718196 8.072414 9.857038 7.990556 5.625153 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246440 4.715539 0.000000 45 H 4.478312 7.181639 6.118505 1.767090 0.000000 46 H 3.371525 6.436929 6.187930 4.651629 4.331892 47 H 4.720230 6.816444 6.074746 4.766733 4.906394 48 H 3.315815 5.104013 4.705299 4.427656 4.776959 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469015773 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070495545 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 -0.000021 0.000024 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2369. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2668. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000108 0.000005713 0.000002244 2 9 0.000002852 0.000004345 0.000002036 3 9 -0.000002812 -0.000002383 -0.000001236 4 8 -0.000001068 -0.000001340 -0.000000505 5 7 0.000004632 -0.000001332 0.000000213 6 7 0.000004655 -0.000003710 -0.000000880 7 7 0.000007339 -0.000003157 -0.000000249 8 7 -0.000001468 0.000001291 0.000000301 9 7 -0.000003710 -0.000007414 -0.000003413 10 6 0.000006216 -0.000004697 -0.000001050 11 6 0.000006548 -0.000000875 0.000000233 12 6 0.000003176 0.000000571 0.000000596 13 6 0.000000255 0.000000834 0.000000346 14 6 -0.000001075 0.000003221 0.000001113 15 6 -0.000004088 0.000003405 0.000000855 16 6 -0.000000933 0.000003036 0.000001127 17 6 -0.000000300 0.000004083 0.000001584 18 6 -0.000001104 0.000001659 0.000000410 19 6 -0.000003058 -0.000006009 -0.000002468 20 6 -0.000001634 -0.000000229 -0.000000236 21 6 -0.000000893 -0.000000042 -0.000000128 22 6 -0.000001477 -0.000001800 -0.000000915 23 6 -0.000002669 -0.000003984 -0.000001881 24 6 -0.000003528 -0.000004188 -0.000002178 25 6 -0.000002851 -0.000002374 -0.000001292 26 6 0.000000209 0.000000814 0.000000308 27 6 -0.000001228 -0.000000899 -0.000000491 28 6 -0.000001321 -0.000000762 -0.000000527 29 6 -0.000000055 0.000001036 0.000000398 30 6 0.000001361 0.000002737 0.000001232 31 6 0.000001424 0.000002635 0.000001083 32 1 0.000006587 -0.000006684 -0.000001763 33 1 0.000006856 0.000000895 0.000001190 34 1 -0.000001338 -0.000001124 -0.000000716 35 1 -0.000000114 0.000004764 0.000001825 36 1 0.000000152 0.000004839 0.000001907 37 1 0.000000177 0.000001600 0.000000631 38 1 -0.000000781 -0.000001705 -0.000000713 39 1 -0.000004409 -0.000005869 -0.000002800 40 1 -0.000003530 -0.000002541 -0.000001383 41 1 -0.000002312 -0.000002228 -0.000001127 42 1 -0.000000171 0.000001049 0.000000388 43 1 0.000002411 0.000004162 0.000001913 44 1 0.000004051 0.000002349 0.000001421 45 1 0.000003176 0.000000011 0.000000394 46 1 -0.000005048 0.000001765 0.000000063 47 1 -0.000004992 0.000005048 0.000001337 48 1 -0.000004218 0.000003479 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007414 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000149 RMS 0.000000039 Search for a local minimum. Step number 86 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 86 DE= 3.46D-11 DEPred=-2.59D-11 R=-1.34D+00 Trust test=-1.34D+00 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 1 1 -1 0 0 Eigenvalues --- 0.00196 0.00233 0.00290 0.00355 0.00694 Eigenvalues --- 0.00844 0.01137 0.01353 0.01687 0.01770 Eigenvalues --- 0.01826 0.01893 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02288 Eigenvalues --- 0.02300 0.02313 0.02317 0.02328 0.02544 Eigenvalues --- 0.02596 0.02678 0.03586 0.03842 0.04725 Eigenvalues --- 0.04839 0.04978 0.05382 0.05454 0.05596 Eigenvalues --- 0.05697 0.05946 0.05980 0.06547 0.06970 Eigenvalues --- 0.07541 0.08291 0.08469 0.09614 0.12748 Eigenvalues --- 0.14857 0.15543 0.15802 0.15898 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16026 0.16078 0.16174 0.16477 0.17123 Eigenvalues --- 0.19243 0.19501 0.20893 0.22054 0.22273 Eigenvalues --- 0.22819 0.22898 0.23129 0.23621 0.24052 Eigenvalues --- 0.24292 0.24667 0.24956 0.25004 0.25083 Eigenvalues --- 0.25272 0.25674 0.25825 0.26490 0.26536 Eigenvalues --- 0.29489 0.30037 0.30534 0.31348 0.32597 Eigenvalues --- 0.33753 0.34182 0.34849 0.34948 0.34994 Eigenvalues --- 0.35061 0.35135 0.35381 0.35847 0.35950 Eigenvalues --- 0.35988 0.36008 0.36044 0.36069 0.36179 Eigenvalues --- 0.36412 0.36496 0.36632 0.37294 0.38558 Eigenvalues --- 0.39238 0.40344 0.41538 0.42425 0.42922 Eigenvalues --- 0.43230 0.43894 0.46121 0.46295 0.46960 Eigenvalues --- 0.47073 0.47336 0.47632 0.48013 0.48341 Eigenvalues --- 0.48844 0.49496 0.50710 0.52249 0.52823 Eigenvalues --- 0.53530 0.53787 0.54555 0.55831 0.60191 Eigenvalues --- 0.63645 0.67501 1.29139 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.19447298D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.96055561D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000240 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.112803D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103195 6.706963 2 9 0 -1.697973 11.030854 3.033315 3 9 0 2.321145 9.169683 -0.074239 4 8 0 1.177309 8.315307 4.492341 5 7 0 1.079644 11.286667 4.980771 6 7 0 2.365444 11.070321 5.325516 7 7 0 2.158581 13.025054 4.211879 8 7 0 -0.480507 7.326297 6.511772 9 7 0 3.577041 4.015006 12.028595 10 6 0 2.968304 12.140087 4.844123 11 6 0 0.977259 12.448357 4.315567 12 6 0 0.046912 10.313802 5.240855 13 6 0 0.063482 9.133609 4.239504 14 6 0 -1.258129 8.319258 4.395880 15 6 0 -1.262500 7.089582 3.487093 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170522 7.374870 8.072295 18 6 0 -0.877201 7.027845 7.795476 19 6 0 2.820723 4.525151 11.313072 20 6 0 0.069100 6.385313 8.712488 21 6 0 -0.209360 6.270750 10.078595 22 6 0 0.686374 5.659844 10.934075 23 6 0 1.889804 5.153201 10.432558 24 6 0 2.181354 5.264825 9.070380 25 6 0 1.275694 5.875474 8.223213 26 6 0 0.192754 9.629655 2.811894 27 6 0 1.221334 9.171607 1.995011 28 6 0 1.317704 9.627943 0.693630 29 6 0 0.424063 10.533390 0.153381 30 6 0 -0.604302 11.000357 0.960181 31 6 0 -0.697945 10.542410 2.259041 32 1 0 4.028998 12.289440 4.960297 33 1 0 0.037495 12.824260 3.946793 34 1 0 0.991858 7.854069 5.328290 35 1 0 -2.085135 8.975077 4.125308 36 1 0 -2.727350 7.232244 8.982025 37 1 0 -1.127557 6.672549 10.482518 38 1 0 0.464504 5.577956 11.988016 39 1 0 3.110653 4.872278 8.683974 40 1 0 1.494882 5.956666 7.169169 41 1 0 1.937676 8.464725 2.381701 42 1 0 0.534553 10.864831 -0.868153 43 1 0 -1.328848 11.713574 0.596335 44 1 0 -0.907558 10.831520 5.209443 45 1 0 0.199135 9.921036 6.243299 46 1 0 -0.412079 6.452171 3.721665 47 1 0 -2.178029 6.518115 3.627607 48 1 0 -1.197665 7.387408 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382596 3.401938 5.619259 3.012819 0.000000 6 N 6.201961 4.665522 5.724660 3.113831 1.348680 7 N 7.487690 4.498762 5.767245 4.819053 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523557 9 N 9.328373 12.568331 13.214634 9.002578 10.430046 10 C 7.364371 5.126750 5.782075 4.237966 2.077026 11 C 6.297012 3.287910 5.641465 4.141663 1.342573 12 C 3.966833 2.903794 5.893332 2.414964 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752978 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301183 17 C 1.711870 6.243464 9.474304 4.990838 5.951743 18 C 2.538386 6.275024 8.760668 4.097472 5.467117 19 C 8.171588 11.458497 12.308213 7.974238 9.425894 20 C 3.975442 7.546960 9.488466 4.771022 6.242610 21 C 4.688198 8.631948 10.857592 6.108134 7.266964 22 C 6.059624 9.846566 11.669380 6.984872 8.201075 23 C 6.749036 10.107806 11.256596 6.767034 8.246075 24 C 6.283986 9.205565 9.944421 5.592137 7.362150 25 C 4.971895 7.896561 8.988464 4.458909 6.311329 26 C 5.204108 2.363733 3.615437 2.349629 2.869893 27 C 6.352219 3.613479 2.343369 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740921 3.611721 2.347430 4.930908 4.929595 30 C 6.833823 2.344127 3.602726 4.781191 4.368386 31 C 5.531203 1.355778 4.055056 3.669359 3.334900 32 H 8.283856 6.172155 6.164105 4.913740 3.115231 33 H 6.208948 2.657555 5.894039 4.682676 2.125883 34 H 4.138775 4.753321 5.717094 0.972596 3.451261 35 H 2.844880 2.359780 6.090104 3.348664 4.011370 36 H 2.442369 7.132756 10.547838 6.047863 6.851392 37 H 4.410473 8.649325 11.383073 6.625201 7.512059 38 H 6.753045 10.705002 12.721856 8.011637 9.059208 39 H 7.106785 9.642660 9.787610 5.758651 7.680046 40 H 4.915171 7.283337 7.967003 3.581822 5.776713 41 H 6.501283 4.497506 2.583729 2.248396 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889395 43 H 7.269886 2.557583 4.499277 5.745250 5.020594 44 H 3.696815 2.323795 6.411203 3.345480 2.051443 45 H 3.624938 3.890335 6.706619 2.569250 2.057722 46 H 4.223800 4.805380 5.409646 2.567366 5.213725 47 H 3.538346 4.576947 6.401331 3.903327 5.931490 48 H 4.648438 3.724851 4.678738 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688059 0.000000 9 N 9.806972 12.012245 7.606817 0.000000 10 C 1.318931 1.355931 6.152067 10.862971 0.000000 11 C 2.201372 1.318656 5.760547 11.720540 2.082946 12 C 2.440303 3.587315 3.289162 9.910098 3.468032 13 C 3.198328 4.419678 2.953896 9.960679 4.224034 14 C 4.643582 5.818272 2.463264 10.008186 5.715102 15 C 5.691051 6.889045 3.133087 10.287440 6.726726 16 C 4.971770 6.463464 1.301534 8.865646 6.189097 17 C 6.463446 8.097439 2.300813 7.744383 7.715952 18 C 5.740824 7.617392 1.376349 6.843739 7.045099 19 C 8.882418 11.095662 6.465061 1.159412 9.992814 20 C 6.220456 8.289003 2.455742 5.377784 7.515787 21 C 7.228918 9.254519 3.729601 4.819513 8.482120 22 C 7.971730 10.079764 4.867796 3.501345 9.180865 23 C 7.830736 10.036691 5.070826 2.586424 9.011678 24 C 6.910982 9.155693 4.228669 3.501574 8.108623 25 C 6.047366 8.245410 2.849238 4.820629 7.316321 26 C 3.621380 4.165714 4.409970 11.310404 4.258626 27 C 4.000795 4.543346 5.167453 11.524439 4.470035 28 C 4.963122 4.962411 6.510140 12.848777 5.124641 29 C 5.550517 5.068368 7.178638 13.908677 5.572943 30 C 5.280193 4.722972 6.658394 13.740034 5.398843 31 C 4.366499 4.258737 5.336327 12.503067 4.761996 32 H 2.094528 2.144695 6.882986 10.891802 1.077439 33 H 3.224364 2.146997 6.088928 12.467833 3.140531 34 H 3.497288 5.417260 1.961385 8.143443 4.744545 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351016 8.954511 3.340553 7.705682 8.581936 37 H 7.624705 9.511779 4.075891 5.620153 8.857852 38 H 8.841298 10.899425 5.825718 3.483151 10.018273 39 H 7.088746 9.347398 4.861800 3.484095 8.221057 40 H 5.505125 7.690785 2.492032 5.632002 6.768420 41 H 3.954511 4.918836 4.919462 10.749421 4.542466 42 H 6.461882 5.754195 8.247112 14.916532 6.338731 43 H 6.035455 5.191753 7.413520 14.629841 6.057320 44 H 3.283754 3.899735 3.763645 10.633782 4.107081 45 H 2.618411 4.195357 2.695675 8.930906 3.814469 46 H 5.622657 7.074701 2.924632 9.531942 6.711131 47 H 6.651963 7.841417 3.442841 10.486324 7.718240 48 H 5.879929 6.795549 4.132810 11.228152 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054204 4.644501 4.772234 3.903890 4.682945 18 C 6.703040 4.263518 4.238403 3.656516 4.326018 19 C 10.730360 8.835968 8.881195 8.881432 9.192115 20 C 7.544413 5.242686 5.249833 4.912717 5.438190 21 C 8.531318 6.309966 6.508870 6.131032 6.725139 22 C 9.485419 7.381124 7.567848 7.321309 7.829419 23 C 9.563975 7.548632 7.585052 7.508321 7.869313 24 C 8.698346 6.686799 6.541425 6.558243 6.809036 25 C 7.652552 5.486631 5.287233 5.200079 5.508840 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022642 3.635847 2.525830 3.555055 3.567993 28 C 4.603159 4.771014 3.793503 4.696193 4.572107 29 C 4.614859 5.106159 4.334260 5.072569 5.081136 30 C 3.982042 4.384018 3.832055 4.406792 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702332 4.709073 5.898123 34 H 4.704605 2.636448 1.919521 2.479563 3.009415 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918825 5.584701 5.821978 4.936895 5.688622 37 H 8.707554 6.489463 6.815469 6.306811 7.009145 38 H 10.311731 8.253896 8.534806 8.253649 8.805297 39 H 9.001741 7.131043 6.870045 7.025360 7.144822 40 H 7.110066 4.979925 4.552451 4.566404 4.737546 41 H 4.531177 3.894719 2.722396 3.780376 3.654317 42 H 5.438244 6.153162 5.413612 6.115856 6.037389 43 H 4.437423 5.042186 4.676268 5.095383 5.453640 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183625 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192006 5.722788 10.258275 6.734839 27 C 4.828128 7.187930 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911640 8.507865 12.898900 9.517923 30 C 5.829157 8.135070 7.910537 12.682328 9.047120 31 C 4.500093 6.782014 6.560215 11.426457 7.714713 32 H 7.059179 8.501269 7.732620 10.104546 8.038560 33 H 5.474154 7.182684 7.017653 11.440438 8.010798 34 H 2.470419 4.214243 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801500 6.920577 42 H 7.580111 9.971402 9.579873 13.921219 10.586378 43 H 6.474587 8.684627 8.601609 13.555103 9.809005 44 H 3.044627 4.662556 4.599613 9.535442 5.744036 45 H 2.631741 3.929817 3.455186 7.854356 4.314527 46 H 2.745160 4.782413 4.140492 8.473126 5.014411 47 H 2.699096 4.526516 4.395806 9.382207 5.560868 48 H 3.427876 5.713622 5.374979 10.150554 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015540 9.053887 8.999618 7.885107 6.674503 27 C 8.706676 9.619020 9.369453 8.139130 7.046840 28 C 10.083662 11.000505 10.733002 9.484336 8.412931 29 C 10.820407 11.834003 11.694286 10.505177 9.356476 30 C 10.279623 11.387076 11.407705 10.316567 9.085728 31 C 8.923633 10.050473 10.126520 9.085021 7.826039 32 H 8.965784 9.529465 9.243792 8.345764 7.704950 33 H 8.978219 10.028560 10.214761 9.380423 8.252668 34 H 5.149294 6.027667 5.844189 4.703438 3.517951 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909847 4.235144 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286463 9.087145 8.705445 7.418704 6.423838 42 H 11.894968 12.899904 12.734421 11.525903 10.396917 43 H 10.990489 12.148154 12.253551 11.212374 9.951699 44 H 6.707962 7.877707 8.206673 7.445556 6.197725 45 H 5.310457 6.355985 6.568144 5.796713 4.630941 46 H 6.362748 7.338476 7.212633 6.061719 4.842013 47 H 6.749230 7.894676 8.044726 7.085107 5.784530 48 H 7.780709 8.868336 8.852754 7.736728 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138760 5.137780 5.713067 6.259849 6.255409 33 H 3.393760 4.307297 4.736925 4.448315 3.557862 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234991 8.256610 9.528868 9.938508 9.113506 37 H 8.326233 9.154254 10.513610 11.135740 10.472757 38 H 10.034506 10.646468 12.028861 12.830298 12.335231 39 H 8.101117 8.172882 9.469774 10.584753 10.536187 40 H 5.845701 6.097753 7.445957 8.444782 8.270244 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611746 4.716638 5.485265 5.324353 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664145 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717770 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416209 5.388149 5.246155 0.000000 35 H 2.804244 7.004629 4.399277 3.488798 0.000000 36 H 7.763646 9.348677 8.016768 5.250614 5.199770 37 H 9.098680 9.414587 9.050779 5.696839 6.828815 38 H 10.984082 10.350771 10.832937 7.057673 8.936625 39 H 9.377398 8.350055 9.752908 4.963969 8.038073 40 H 7.067312 7.169720 7.724735 2.691098 5.585018 41 H 3.358320 5.064704 5.006571 3.154339 4.414027 42 H 3.376735 6.943449 5.222082 6.904326 5.947149 43 H 2.129379 6.934140 3.784982 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533712 2.451208 45 H 4.131001 4.682230 3.705236 2.395413 3.255551 46 H 4.353279 7.438486 6.391895 2.552958 3.054030 47 H 4.500952 8.579711 6.691629 3.837353 2.508585 48 H 3.199574 7.595337 5.774862 3.652637 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844817 10.138291 7.348483 5.422755 42 H 10.993711 12.213745 13.900972 11.566768 9.466301 43 H 9.610303 11.099057 13.062630 11.485748 9.182461 44 H 5.522573 6.719432 8.685133 7.983167 5.777236 45 H 4.826442 5.503068 7.206563 6.318528 4.272286 46 H 5.800032 6.802177 8.358541 6.287306 3.970807 47 H 5.429690 6.936653 8.818352 7.499720 5.133047 48 H 6.718212 8.072419 9.857031 7.990509 5.625107 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181643 6.118506 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651632 4.331886 47 H 4.720233 6.816442 6.074744 4.766736 4.906386 48 H 3.315814 5.104013 4.705300 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469110630 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070590418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 88. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2317 1263. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000179 0.000005614 0.000002212 2 9 0.000002924 0.000004267 0.000001992 3 9 -0.000002732 -0.000002432 -0.000001272 4 8 -0.000000944 -0.000001277 -0.000000776 5 7 0.000004845 -0.000001121 0.000000035 6 7 0.000004722 -0.000003825 -0.000000880 7 7 0.000007291 -0.000003112 -0.000000245 8 7 -0.000001382 0.000001248 0.000000266 9 7 -0.000003552 -0.000007506 -0.000003234 10 6 0.000006154 -0.000004688 -0.000001072 11 6 0.000006444 -0.000000877 0.000000414 12 6 0.000003102 0.000000576 0.000000650 13 6 0.000000126 0.000000571 0.000000315 14 6 -0.000001085 0.000003246 0.000001086 15 6 -0.000004081 0.000003395 0.000000799 16 6 -0.000001009 0.000003282 0.000001109 17 6 -0.000000348 0.000004038 0.000001475 18 6 -0.000001109 0.000001749 0.000000607 19 6 -0.000003550 -0.000005661 -0.000002988 20 6 -0.000001611 -0.000000270 -0.000000291 21 6 -0.000000896 -0.000000051 -0.000000037 22 6 -0.000001230 -0.000001987 -0.000000933 23 6 -0.000002538 -0.000004075 -0.000001791 24 6 -0.000003401 -0.000004242 -0.000001796 25 6 -0.000002873 -0.000002355 -0.000001278 26 6 0.000000182 0.000000848 0.000000381 27 6 -0.000001245 -0.000000873 -0.000000505 28 6 -0.000001357 -0.000000733 -0.000000432 29 6 -0.000000057 0.000001014 0.000000396 30 6 0.000001362 0.000002766 0.000001210 31 6 0.000001343 0.000002713 0.000001195 32 1 0.000006589 -0.000006726 -0.000001793 33 1 0.000006874 0.000000898 0.000001214 34 1 -0.000001380 -0.000001262 -0.000000518 35 1 -0.000000094 0.000004766 0.000001816 36 1 0.000000118 0.000004867 0.000001871 37 1 0.000000153 0.000001521 0.000000612 38 1 -0.000000820 -0.000001708 -0.000000787 39 1 -0.000004471 -0.000005800 -0.000002810 40 1 -0.000003501 -0.000002504 -0.000001430 41 1 -0.000002309 -0.000002279 -0.000001153 42 1 -0.000000190 0.000001060 0.000000378 43 1 0.000002440 0.000004153 0.000001904 44 1 0.000004060 0.000002376 0.000001391 45 1 0.000003120 0.000000084 0.000000451 46 1 -0.000005025 0.000001753 0.000000074 47 1 -0.000004988 0.000005049 0.000001338 48 1 -0.000004251 0.000003509 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007506 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000393 RMS 0.000000057 Search for a local minimum. Step number 87 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 87 DE= -1.36D-11 DEPred=-2.11D-11 R= 6.46D-01 Trust test= 6.46D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00135 0.00235 0.00321 0.00385 0.00695 Eigenvalues --- 0.00848 0.01146 0.01366 0.01687 0.01772 Eigenvalues --- 0.01828 0.01900 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02301 0.02313 0.02318 0.02328 0.02561 Eigenvalues --- 0.02599 0.02686 0.03586 0.03861 0.04728 Eigenvalues --- 0.04844 0.04981 0.05385 0.05459 0.05597 Eigenvalues --- 0.05698 0.05973 0.05992 0.06557 0.07020 Eigenvalues --- 0.07562 0.08319 0.08486 0.09620 0.12769 Eigenvalues --- 0.14904 0.15577 0.15824 0.15897 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16026 0.16080 0.16175 0.16497 0.17123 Eigenvalues --- 0.19251 0.19519 0.20968 0.22054 0.22270 Eigenvalues --- 0.22839 0.22902 0.23147 0.23625 0.24048 Eigenvalues --- 0.24310 0.24674 0.24958 0.25005 0.25076 Eigenvalues --- 0.25276 0.25667 0.25841 0.26498 0.26580 Eigenvalues --- 0.29536 0.30041 0.30542 0.31381 0.32615 Eigenvalues --- 0.33761 0.34166 0.34858 0.34954 0.35001 Eigenvalues --- 0.35065 0.35140 0.35386 0.35849 0.35950 Eigenvalues --- 0.35989 0.36007 0.36042 0.36073 0.36185 Eigenvalues --- 0.36413 0.36495 0.36637 0.37290 0.38554 Eigenvalues --- 0.39274 0.40347 0.41563 0.42436 0.42934 Eigenvalues --- 0.43261 0.43928 0.46131 0.46295 0.46974 Eigenvalues --- 0.47122 0.47340 0.47635 0.48013 0.48354 Eigenvalues --- 0.48844 0.49516 0.50722 0.52258 0.52878 Eigenvalues --- 0.53614 0.53815 0.54559 0.55828 0.60194 Eigenvalues --- 0.63640 0.67453 1.29148 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.82145794D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40952 0.59048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 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-3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000146 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-3.138758D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103175 6.706957 2 9 0 -1.697961 11.030865 3.033328 3 9 0 2.321131 9.169675 -0.074248 4 8 0 1.177307 8.315292 4.492333 5 7 0 1.079658 11.286658 4.980766 6 7 0 2.365465 11.070301 5.325481 7 7 0 2.158588 13.025051 4.211874 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577045 4.015036 12.028610 10 6 0 2.968319 12.140071 4.844089 11 6 0 0.977265 12.448357 4.315579 12 6 0 0.046927 10.313795 5.240858 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262515 7.089589 3.487090 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170532 7.374849 8.072288 18 6 0 -0.877206 7.027838 7.795475 19 6 0 2.820726 4.525174 11.313085 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209382 6.270717 10.078591 22 6 0 0.686353 5.659818 10.934074 23 6 0 1.889805 5.153215 10.432567 24 6 0 2.181374 5.264871 9.070396 25 6 0 1.275712 5.875512 8.223225 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221328 9.171600 1.995006 28 6 0 1.317696 9.627940 0.693626 29 6 0 0.424060 10.533397 0.153384 30 6 0 -0.604298 11.000368 0.960189 31 6 0 -0.697939 10.542417 2.259048 32 1 0 4.029017 12.289418 4.960243 33 1 0 0.037495 12.824270 3.946830 34 1 0 0.991856 7.854057 5.328284 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727364 7.232214 8.982014 37 1 0 -1.127597 6.672483 10.482507 38 1 0 0.464468 5.577905 11.988010 39 1 0 3.110689 4.872355 8.683998 40 1 0 1.494915 5.956728 7.169186 41 1 0 1.937665 8.464711 2.381691 42 1 0 0.534549 10.864840 -0.868149 43 1 0 -1.328839 11.713592 0.596349 44 1 0 -0.907541 10.831516 5.209455 45 1 0 0.199158 9.921026 6.243299 46 1 0 -0.412096 6.452172 3.721656 47 1 0 -2.178047 6.518127 3.627607 48 1 0 -1.197684 7.387418 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382621 3.401927 5.619256 3.012825 0.000000 6 N 6.201993 4.665506 5.724632 3.113829 1.348680 7 N 7.487711 4.498746 5.767251 4.819065 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523553 9 N 9.328374 12.568319 13.214644 9.002579 10.430031 10 C 7.364400 5.126731 5.782054 4.237970 2.077026 11 C 6.297029 3.287900 5.641482 4.141677 1.342573 12 C 3.966855 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752965 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301187 17 C 1.711870 6.243468 9.474307 4.990845 5.951764 18 C 2.538386 6.275022 8.760672 4.097476 5.467125 19 C 8.171589 11.458487 12.308222 7.974238 9.425882 20 C 3.975443 7.546956 9.488472 4.771025 6.242611 21 C 4.688197 8.631953 10.857605 6.108148 7.266988 22 C 6.059623 9.846567 11.669394 6.984884 8.201091 23 C 6.749036 10.107798 11.256605 6.767035 8.246066 24 C 6.283988 9.205548 9.944423 5.592127 7.362117 25 C 4.971897 7.896545 8.988463 4.458897 6.311298 26 C 5.204114 2.363733 3.615437 2.349629 2.869889 27 C 6.352222 3.613479 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929587 30 C 6.833828 2.344127 3.602726 4.781191 4.368376 31 C 5.531210 1.355778 4.055056 3.669359 3.334890 32 H 8.283889 6.172133 6.164071 4.913742 3.115231 33 H 6.208957 2.657555 5.894075 4.682694 2.125883 34 H 4.138782 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132762 10.547841 6.047871 6.851418 37 H 4.410472 8.649340 11.383091 6.625223 7.512106 38 H 6.753043 10.705008 12.721874 8.011654 9.059238 39 H 7.106787 9.642636 9.787606 5.758632 7.679993 40 H 4.915175 7.283313 7.966994 3.581793 5.776657 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970603 5.889386 43 H 7.269892 2.557584 4.499277 5.745250 5.020582 44 H 3.696833 2.323797 6.411206 3.345480 2.051442 45 H 3.624969 3.890336 6.706616 2.569248 2.057723 46 H 4.223788 4.805379 5.409644 2.567365 5.213726 47 H 3.538324 4.576948 6.401331 3.903326 5.931489 48 H 4.648426 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688057 0.000000 9 N 9.806969 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862969 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289154 9.910080 3.468032 13 C 3.198321 4.419681 2.953893 9.960674 4.224031 14 C 4.643579 5.818271 2.463265 10.008189 5.715100 15 C 5.691045 6.889047 3.133096 10.287458 6.726722 16 C 4.971779 6.463468 1.301534 8.865647 6.189104 17 C 6.463481 8.097460 2.300813 7.744383 7.715984 18 C 5.740844 7.617401 1.376349 6.843739 7.045117 19 C 8.882418 11.095653 6.465062 1.159412 9.992815 20 C 6.220471 8.289007 2.455743 5.377784 7.515802 21 C 7.228963 9.254549 3.729603 4.819513 8.482165 22 C 7.971767 10.079786 4.867798 3.501345 9.180902 23 C 7.830740 10.036686 5.070828 2.586423 9.011683 24 C 6.910955 9.155661 4.228669 3.501574 8.108596 25 C 6.047340 8.245381 2.849238 4.820629 7.316296 26 C 3.621360 4.165713 4.409969 11.310402 4.258612 27 C 4.000772 4.543351 5.167454 11.524443 4.470020 28 C 4.963094 4.962411 6.510141 12.848783 5.124618 29 C 5.550487 5.068360 7.178638 13.908679 5.572915 30 C 5.280166 4.722958 6.658393 13.740031 5.398815 31 C 4.366476 4.258726 5.336325 12.503061 4.761974 32 H 2.094528 2.144695 6.882992 10.891808 1.077439 33 H 3.224365 2.146996 6.088919 12.467806 3.140531 34 H 3.497289 5.417269 1.961385 8.143443 4.744551 35 H 5.063412 5.866759 3.314893 10.914416 6.005926 36 H 7.351058 8.954536 3.340553 7.705683 8.581975 37 H 7.624775 9.511832 4.075894 5.620153 8.857923 38 H 8.841352 10.899463 5.825720 3.483151 10.018328 39 H 7.088690 9.347343 4.861799 3.484095 8.221001 40 H 5.505064 7.690730 2.492030 5.632001 6.768362 41 H 3.954492 4.918849 4.919464 10.749429 4.542458 42 H 6.461850 5.754185 8.247113 14.916534 6.338700 43 H 6.035428 5.191733 7.413518 14.629835 6.057290 44 H 3.283755 3.899732 3.763631 10.633757 4.107080 45 H 2.618418 4.195357 2.695667 8.930883 3.814474 46 H 5.622652 7.074705 2.924645 9.531966 6.711130 47 H 6.651959 7.841417 3.442850 10.486344 7.718236 48 H 5.879918 6.795550 4.132818 11.228171 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054217 4.644516 4.772241 3.903889 4.682938 18 C 6.703042 4.263520 4.238405 3.656516 4.326021 19 C 10.730343 8.835951 8.881191 8.881434 9.192131 20 C 7.544410 5.242681 5.249833 4.912719 5.438198 21 C 8.531335 6.309979 6.508880 6.131035 6.725141 22 C 9.485429 7.381130 7.567855 7.321312 7.829425 23 C 9.563962 7.548618 7.585049 7.508324 7.869327 24 C 8.698312 6.686767 6.541412 6.558245 6.809058 25 C 7.652520 5.486600 5.287220 5.200080 5.508861 26 C 3.289622 2.527682 1.516853 2.516190 3.004268 27 C 4.022656 3.635847 2.525830 3.555054 3.567992 28 C 4.603172 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106158 4.334260 5.072569 5.081137 30 C 3.982041 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824373 3.702344 4.709076 5.898132 34 H 4.704612 2.636445 1.919520 2.479563 3.009418 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918841 5.584719 5.821986 4.936894 5.688613 37 H 8.707592 6.489495 6.815488 6.306816 7.009139 38 H 10.311754 8.253911 8.534818 8.253653 8.805299 39 H 9.001688 7.130997 6.870024 7.025361 7.144850 40 H 7.110013 4.979874 4.552425 4.566404 4.737576 41 H 4.531195 3.894719 2.722396 3.780375 3.654316 42 H 5.438249 6.153160 5.413612 6.115855 6.037389 43 H 4.437417 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846452 4.213100 46 H 6.183632 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530315 10.534417 7.363127 28 C 6.071583 8.466924 7.874921 11.877299 8.739326 29 C 6.522917 8.911643 8.507867 12.898902 9.517926 30 C 5.829158 8.135074 7.910538 12.682325 9.047120 31 C 4.500094 6.782019 6.560215 11.426452 7.714712 32 H 7.059189 8.501306 7.732644 10.104555 8.038581 33 H 5.474152 7.182687 7.017647 11.440414 8.010787 34 H 2.470421 4.214249 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801507 6.920583 42 H 7.580111 9.971405 9.579875 13.921222 10.586381 43 H 6.474588 8.684631 8.601609 13.555098 9.809003 44 H 3.044624 4.662564 4.599607 9.535419 5.744023 45 H 2.631749 3.929841 3.455191 7.854334 4.314521 46 H 2.745161 4.782408 4.140497 8.473149 5.014423 47 H 2.699094 4.526502 4.395807 9.382226 5.560875 48 H 3.427876 5.713616 5.374982 10.150572 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015550 9.053895 8.999618 7.885097 6.674493 27 C 8.706688 9.619031 9.369457 8.139126 7.046834 28 C 10.083674 11.000516 10.733007 9.484334 8.412927 29 C 10.820417 11.834012 11.694288 10.505171 9.356470 30 C 10.279631 11.387082 11.407703 10.316557 9.085718 31 C 8.923641 10.050478 10.126516 9.085009 7.826027 32 H 8.965839 9.529514 9.243806 8.345741 7.704928 33 H 8.978224 10.028558 10.214741 9.380387 8.252634 34 H 5.149306 6.027678 5.844191 4.703428 3.517939 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286476 9.087159 8.705453 7.418702 6.423835 42 H 11.894978 12.899913 12.734424 11.525899 10.396912 43 H 10.990495 12.148158 12.253547 11.212362 9.951688 44 H 6.707965 7.877704 8.206652 7.445521 6.197691 45 H 5.310473 6.355991 6.568126 5.796674 4.630902 46 H 6.362754 7.338486 7.212653 6.061748 4.842040 47 H 6.749226 7.894678 8.044743 7.085136 5.784558 48 H 7.780712 8.868343 8.852769 7.736750 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138740 5.137756 5.713033 6.259810 6.255373 33 H 3.393783 4.307328 4.736958 4.448344 3.557884 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038893 36 H 7.234997 8.256614 9.528871 9.938511 9.113510 37 H 8.326252 9.154273 10.513628 11.135757 10.472772 38 H 10.034519 10.646484 12.028877 12.830312 12.335242 39 H 8.101100 8.172870 9.469765 10.584741 10.536171 40 H 5.845681 6.097737 7.445944 8.444768 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197629 5.176195 5.236974 4.263418 45 H 3.443759 4.433336 5.668853 6.124757 5.451768 46 H 3.360044 3.611743 4.716635 5.485264 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717743 0.000000 33 H 2.931949 4.152748 0.000000 34 H 4.416208 5.388155 5.246164 0.000000 35 H 2.804243 7.004622 4.399275 3.488798 0.000000 36 H 7.763651 9.348723 8.016771 5.250622 5.199769 37 H 9.098696 9.414670 9.050801 5.696860 6.828818 38 H 10.984091 10.350841 10.832945 7.057687 8.936627 39 H 9.377379 8.349999 9.752858 4.963952 8.038071 40 H 7.067291 7.169662 7.724687 2.691068 5.585016 41 H 3.358320 5.064688 5.006602 3.154340 4.414025 42 H 3.376735 6.943406 5.222111 6.904326 5.947148 43 H 2.129379 6.934102 3.784996 6.532446 4.530451 44 H 2.971938 5.153367 2.541336 3.533708 2.451206 45 H 4.131001 4.682236 3.705231 2.395409 3.255556 46 H 4.353278 7.438482 6.391906 2.552962 3.054030 47 H 4.500953 8.579706 6.691635 3.837355 2.508586 48 H 3.199575 7.595324 5.774876 3.652642 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844836 10.138309 7.348475 5.422740 42 H 10.993714 12.213761 13.900985 11.566757 9.466288 43 H 9.610307 11.099072 13.062639 11.485730 9.182443 44 H 5.522583 6.719453 8.685139 7.983121 5.777187 45 H 4.826468 5.503107 7.206580 6.318473 4.272225 46 H 5.800025 6.802175 8.358547 6.287342 3.970846 47 H 5.429673 6.936636 8.818347 7.499759 5.133089 48 H 6.718203 8.072416 9.857034 7.990537 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478312 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651630 4.331889 47 H 4.720231 6.816444 6.074746 4.766734 4.906391 48 H 3.315814 5.104014 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468994135 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070473908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000000 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1130. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000128 0.000005698 0.000002180 2 9 0.000002919 0.000004278 0.000001988 3 9 -0.000002698 -0.000002436 -0.000001306 4 8 -0.000001107 -0.000001351 -0.000000629 5 7 0.000004660 -0.000001383 0.000000140 6 7 0.000004442 -0.000003648 -0.000000887 7 7 0.000007545 -0.000003020 -0.000000319 8 7 -0.000001503 0.000001249 0.000000321 9 7 -0.000003615 -0.000007483 -0.000003300 10 6 0.000006299 -0.000004661 -0.000001065 11 6 0.000006393 -0.000001089 0.000000480 12 6 0.000003170 0.000000631 0.000000598 13 6 0.000000277 0.000000922 0.000000291 14 6 -0.000001121 0.000003173 0.000001084 15 6 -0.000004053 0.000003366 0.000000791 16 6 -0.000000924 0.000003188 0.000001088 17 6 -0.000000185 0.000004025 0.000001535 18 6 -0.000001091 0.000001689 0.000000579 19 6 -0.000003191 -0.000005903 -0.000002649 20 6 -0.000001653 -0.000000221 -0.000000333 21 6 -0.000000828 -0.000000038 -0.000000122 22 6 -0.000001419 -0.000001850 -0.000000873 23 6 -0.000002730 -0.000003964 -0.000001857 24 6 -0.000003448 -0.000004219 -0.000002120 25 6 -0.000002942 -0.000002363 -0.000001246 26 6 0.000000087 0.000000892 0.000000305 27 6 -0.000001370 -0.000000814 -0.000000387 28 6 -0.000001376 -0.000000722 -0.000000452 29 6 -0.000000076 0.000001038 0.000000370 30 6 0.000001328 0.000002727 0.000001316 31 6 0.000001588 0.000002493 0.000001209 32 1 0.000006588 -0.000006693 -0.000001776 33 1 0.000006849 0.000000902 0.000001164 34 1 -0.000001302 -0.000001183 -0.000000637 35 1 -0.000000106 0.000004738 0.000001835 36 1 0.000000120 0.000004850 0.000001893 37 1 0.000000162 0.000001587 0.000000629 38 1 -0.000000773 -0.000001693 -0.000000772 39 1 -0.000004442 -0.000005864 -0.000002795 40 1 -0.000003521 -0.000002539 -0.000001405 41 1 -0.000002283 -0.000002268 -0.000001156 42 1 -0.000000180 0.000001054 0.000000375 43 1 0.000002412 0.000004170 0.000001883 44 1 0.000004144 0.000002328 0.000001420 45 1 0.000003130 0.000000095 0.000000359 46 1 -0.000005065 0.000001773 0.000000062 47 1 -0.000004998 0.000005044 0.000001336 48 1 -0.000004240 0.000003494 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007545 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000038 Search for a local minimum. Step number 88 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 88 DE= 4.09D-12 DEPred=-3.14D-11 R=-1.30D-01 Trust test=-1.30D-01 RLast= 8.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00209 0.00231 0.00283 0.00353 0.00693 Eigenvalues --- 0.00845 0.01136 0.01354 0.01687 0.01766 Eigenvalues --- 0.01825 0.01893 0.01959 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02313 0.02317 0.02328 0.02541 Eigenvalues --- 0.02597 0.02677 0.03586 0.03830 0.04725 Eigenvalues --- 0.04839 0.04982 0.05382 0.05451 0.05595 Eigenvalues --- 0.05697 0.05945 0.05981 0.06543 0.06936 Eigenvalues --- 0.07534 0.08263 0.08464 0.09610 0.12748 Eigenvalues --- 0.14848 0.15514 0.15808 0.15899 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16008 0.16011 Eigenvalues --- 0.16027 0.16078 0.16174 0.16474 0.17129 Eigenvalues --- 0.19246 0.19500 0.20939 0.22054 0.22276 Eigenvalues --- 0.22803 0.22891 0.23130 0.23620 0.24055 Eigenvalues --- 0.24300 0.24667 0.24958 0.25004 0.25082 Eigenvalues --- 0.25280 0.25673 0.25817 0.26457 0.26542 Eigenvalues --- 0.29457 0.30042 0.30522 0.31327 0.32570 Eigenvalues --- 0.33740 0.34172 0.34842 0.34942 0.34993 Eigenvalues --- 0.35057 0.35129 0.35380 0.35846 0.35950 Eigenvalues --- 0.35988 0.36008 0.36044 0.36064 0.36177 Eigenvalues --- 0.36411 0.36495 0.36629 0.37305 0.38549 Eigenvalues --- 0.39276 0.40333 0.41578 0.42425 0.42923 Eigenvalues --- 0.43236 0.43876 0.46121 0.46294 0.46940 Eigenvalues --- 0.47048 0.47331 0.47633 0.48010 0.48348 Eigenvalues --- 0.48846 0.49482 0.50709 0.52238 0.52793 Eigenvalues --- 0.53524 0.53799 0.54575 0.55849 0.60183 Eigenvalues --- 0.63638 0.67571 1.29113 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.89717400D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61393 0.38607 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001074 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 0.00000 -0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 -0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 0.00000 2.12123 A11 2.15040 0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 0.00000 -0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 -0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 0.00000 1.91841 A34 1.92617 0.00000 -0.00000 0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-8.309963D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103184 6.706959 2 9 0 -1.697965 11.030860 3.033322 3 9 0 2.321137 9.169677 -0.074244 4 8 0 1.177308 8.315299 4.492337 5 7 0 1.079652 11.286662 4.980767 6 7 0 2.365456 11.070310 5.325493 7 7 0 2.158584 13.025054 4.211876 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577043 4.015023 12.028603 10 6 0 2.968313 12.140079 4.844102 11 6 0 0.977261 12.448358 4.315575 12 6 0 0.046921 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262509 7.089586 3.487092 16 6 0 -1.427898 7.895379 5.824324 17 6 0 -2.170528 7.374858 8.072291 18 6 0 -0.877204 7.027841 7.795476 19 6 0 2.820725 4.525164 11.313079 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209373 6.270730 10.078593 22 6 0 0.686362 5.659828 10.934074 23 6 0 1.889804 5.153209 10.432563 24 6 0 2.181366 5.264852 9.070389 25 6 0 1.275704 5.875496 8.223220 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221331 9.171603 1.995008 28 6 0 1.317700 9.627940 0.693628 29 6 0 0.424062 10.533393 0.153383 30 6 0 -0.604300 11.000363 0.960186 31 6 0 -0.697941 10.542414 2.259045 32 1 0 4.029009 12.289428 4.960263 33 1 0 0.037494 12.824267 3.946816 34 1 0 0.991857 7.854062 5.328287 35 1 0 -2.085134 8.975084 4.125312 36 1 0 -2.727358 7.232226 8.982019 37 1 0 -1.127580 6.672509 10.482512 38 1 0 0.464483 5.577925 11.988012 39 1 0 3.110674 4.872323 8.683988 40 1 0 1.494902 5.956703 7.169179 41 1 0 1.937670 8.464716 2.381696 42 1 0 0.534551 10.864835 -0.868150 43 1 0 -1.328842 11.713584 0.596343 44 1 0 -0.907548 10.831518 5.209450 45 1 0 0.199148 9.921031 6.243299 46 1 0 -0.412089 6.452172 3.721660 47 1 0 -2.178039 6.518122 3.627608 48 1 0 -1.197677 7.387414 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382611 3.401931 5.619257 3.012823 0.000000 6 N 6.201981 4.665512 5.724642 3.113830 1.348680 7 N 7.487703 4.498752 5.767250 4.819061 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523555 9 N 9.328374 12.568324 13.214638 9.002578 10.430038 10 C 7.364389 5.126738 5.782062 4.237969 2.077026 11 C 6.297022 3.287904 5.641477 4.141672 1.342573 12 C 3.966847 2.903793 5.893332 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752970 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474306 4.990842 5.951756 18 C 2.538386 6.275023 8.760670 4.097474 5.467122 19 C 8.171588 11.458491 12.308217 7.974237 9.425888 20 C 3.975442 7.546958 9.488469 4.771023 6.242612 21 C 4.688198 8.631951 10.857600 6.108142 7.266979 22 C 6.059623 9.846567 11.669387 6.984879 8.201086 23 C 6.749036 10.107801 11.256601 6.767034 8.246070 24 C 6.283987 9.205554 9.944421 5.592130 7.362131 25 C 4.971896 7.896551 8.988462 4.458902 6.311311 26 C 5.204112 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740922 3.611721 2.347430 4.930907 4.929590 30 C 6.833826 2.344127 3.602726 4.781191 4.368379 31 C 5.531207 1.355778 4.055056 3.669359 3.334894 32 H 8.283876 6.172141 6.164084 4.913742 3.115231 33 H 6.208953 2.657555 5.894063 4.682688 2.125883 34 H 4.138779 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132759 10.547839 6.047868 6.851408 37 H 4.410473 8.649334 11.383083 6.625214 7.512089 38 H 6.753044 10.705006 12.721866 8.011647 9.059227 39 H 7.106786 9.642645 9.787606 5.758639 7.680015 40 H 4.915173 7.283322 7.966997 3.581804 5.776681 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970602 5.889390 43 H 7.269890 2.557584 4.499277 5.745250 5.020586 44 H 3.696826 2.323796 6.411205 3.345480 2.051442 45 H 3.624957 3.890336 6.706617 2.569249 2.057722 46 H 4.223793 4.805379 5.409644 2.567365 5.213726 47 H 3.538332 4.576948 6.401331 3.903326 5.931490 48 H 4.648430 3.724850 4.678739 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688058 0.000000 9 N 9.806972 12.012239 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862971 0.000000 11 C 2.201372 1.318656 5.760544 11.720530 2.082946 12 C 2.440303 3.587315 3.289158 9.910088 3.468032 13 C 3.198324 4.419680 2.953894 9.960676 4.224033 14 C 4.643580 5.818272 2.463264 10.008187 5.715101 15 C 5.691047 6.889047 3.133092 10.287450 6.726723 16 C 4.971776 6.463466 1.301534 8.865647 6.189102 17 C 6.463468 8.097452 2.300813 7.744383 7.715972 18 C 5.740838 7.617398 1.376349 6.843739 7.045111 19 C 8.882420 11.095658 6.465061 1.159412 9.992816 20 C 6.220467 8.289007 2.455742 5.377784 7.515798 21 C 7.228947 9.254538 3.729603 4.819513 8.482149 22 C 7.971754 10.079779 4.867797 3.501345 9.180889 23 C 7.830740 10.036689 5.070827 2.586423 9.011683 24 C 6.910968 9.155676 4.228669 3.501574 8.108609 25 C 6.047352 8.245394 2.849238 4.820629 7.316308 26 C 3.621367 4.165714 4.409969 11.310402 4.258618 27 C 4.000781 4.543350 5.167453 11.524440 4.470026 28 C 4.963104 4.962412 6.510140 12.848779 5.124627 29 C 5.550498 5.068364 7.178638 13.908677 5.572926 30 C 5.280176 4.722964 6.658393 13.740032 5.398825 31 C 4.366484 4.258731 5.336326 12.503063 4.761982 32 H 2.094528 2.144695 6.882991 10.891808 1.077439 33 H 3.224364 2.146997 6.088923 12.467817 3.140531 34 H 3.497290 5.417267 1.961385 8.143442 4.744550 35 H 5.063414 5.866762 3.314893 10.914415 6.005929 36 H 7.351043 8.954526 3.340553 7.705683 8.581961 37 H 7.624749 9.511812 4.075893 5.620153 8.857896 38 H 8.841332 10.899449 5.825719 3.483151 10.018308 39 H 7.088714 9.347367 4.861800 3.484095 8.221026 40 H 5.505090 7.690754 2.492031 5.632001 6.768387 41 H 3.954499 4.918845 4.919463 10.749425 4.542462 42 H 6.461862 5.754189 8.247112 14.916532 6.338712 43 H 6.035438 5.191741 7.413519 14.629837 6.057301 44 H 3.283755 3.899733 3.763637 10.633767 4.107080 45 H 2.618415 4.195357 2.695671 8.930893 3.814472 46 H 5.622654 7.074704 2.924640 9.531955 6.711130 47 H 6.651961 7.841417 3.442845 10.486334 7.718238 48 H 5.879922 6.795550 4.132815 11.228163 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054212 4.644510 4.772238 3.903890 4.682941 18 C 6.703041 4.263520 4.238405 3.656516 4.326020 19 C 10.730351 8.835958 8.881192 8.881433 9.192123 20 C 7.544412 5.242684 5.249833 4.912718 5.438194 21 C 8.531329 6.309975 6.508876 6.131034 6.725140 22 C 9.485426 7.381128 7.567852 7.321311 7.829422 23 C 9.563968 7.548624 7.585050 7.508322 7.869321 24 C 8.698327 6.686780 6.541417 6.558244 6.809048 25 C 7.652534 5.486613 5.287225 5.200079 5.508852 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022652 3.635847 2.525830 3.555054 3.567992 28 C 4.603168 4.771013 3.793503 4.696193 4.572106 29 C 4.614864 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702340 4.709075 5.898129 34 H 4.704611 2.636447 1.919520 2.479563 3.009416 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918835 5.584712 5.821983 4.936895 5.688616 37 H 8.707577 6.489483 6.815480 6.306814 7.009141 38 H 10.311745 8.253906 8.534814 8.253652 8.805298 39 H 9.001710 7.131016 6.870032 7.025360 7.144838 40 H 7.110035 4.979895 4.552435 4.566404 4.737563 41 H 4.531189 3.894719 2.722396 3.780376 3.654316 42 H 5.438248 6.153161 5.413612 6.115855 6.037389 43 H 4.437420 5.042185 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015041 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829157 8.135073 7.910537 12.682326 9.047120 31 C 4.500093 6.782017 6.560215 11.426453 7.714712 32 H 7.059185 8.501292 7.732636 10.104554 8.038574 33 H 5.474152 7.182685 7.017650 11.440424 8.010792 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971403 9.579874 13.921220 10.586379 43 H 6.474587 8.684629 8.601609 13.555099 9.809004 44 H 3.044625 4.662561 4.599609 9.535429 5.744029 45 H 2.631746 3.929832 3.455190 7.854343 4.314525 46 H 2.745161 4.782410 4.140495 8.473139 5.014418 47 H 2.699094 4.526507 4.395806 9.382217 5.560871 48 H 3.427876 5.713618 5.374981 10.150564 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015546 9.053892 8.999618 7.885101 6.674497 27 C 8.706682 9.619026 9.369455 8.139127 7.046836 28 C 10.083669 11.000511 10.733004 9.484334 8.412928 29 C 10.820413 11.834008 11.694287 10.505172 9.356472 30 C 10.279628 11.387079 11.407704 10.316560 9.085722 31 C 8.923638 10.050476 10.126517 9.085014 7.826032 32 H 8.965819 9.529497 9.243803 8.345753 7.704939 33 H 8.978222 10.028559 10.214749 9.380402 8.252649 34 H 5.149301 6.027673 5.844190 4.703432 3.517944 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909845 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286470 9.087153 8.705449 7.418702 6.423835 42 H 11.894974 12.899909 12.734422 11.525900 10.396914 43 H 10.990493 12.148156 12.253548 11.212367 9.951692 44 H 6.707964 7.877706 8.206661 7.445536 6.197705 45 H 5.310468 6.355989 6.568134 5.796691 4.630919 46 H 6.362752 7.338482 7.212644 6.061736 4.842028 47 H 6.749226 7.894676 8.044735 7.085123 5.784545 48 H 7.780710 8.868340 8.852762 7.736741 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137765 5.713046 6.259824 6.255386 33 H 3.393775 4.307318 4.736947 4.448335 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038892 36 H 7.234994 8.256612 9.528870 9.938509 9.113509 37 H 8.326245 9.154265 10.513620 11.135750 10.472766 38 H 10.034514 10.646477 12.028870 12.830306 12.335238 39 H 8.101106 8.172874 9.469768 10.584745 10.536177 40 H 5.845688 6.097742 7.445948 8.444773 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360044 3.611743 4.716635 5.485263 5.324352 47 H 3.995958 4.611080 5.522626 5.913000 5.448145 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388154 5.246162 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763649 9.348706 8.016770 5.250619 5.199770 37 H 9.098690 9.414638 9.050792 5.696852 6.828817 38 H 10.984088 10.350815 10.832942 7.057681 8.936626 39 H 9.377386 8.350024 9.752879 4.963958 8.038071 40 H 7.067299 7.169687 7.724707 2.691079 5.585016 41 H 3.358320 5.064694 5.006591 3.154339 4.414026 42 H 3.376735 6.943422 5.222102 6.904326 5.947148 43 H 2.129379 6.934116 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395411 3.255554 46 H 4.353278 7.438483 6.391902 2.552960 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199574 7.595330 5.774871 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844828 10.138301 7.348477 5.422745 42 H 10.993713 12.213755 13.900980 11.566760 9.466292 43 H 9.610306 11.099067 13.062636 11.485737 9.182450 44 H 5.522580 6.719445 8.685137 7.983140 5.777207 45 H 4.826458 5.503093 7.206574 6.318496 4.272251 46 H 5.800028 6.802175 8.358544 6.287327 3.970830 47 H 5.429679 6.936642 8.818347 7.499741 5.133070 48 H 6.718206 8.072417 9.857033 7.990525 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651631 4.331888 47 H 4.720231 6.816443 6.074745 4.766735 4.906389 48 H 3.315815 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6469042068 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070521854 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000000 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1138. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 101. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000079 0.000005692 0.000002214 2 9 0.000002882 0.000004303 0.000002019 3 9 -0.000002755 -0.000002417 -0.000001259 4 8 -0.000001060 -0.000001350 -0.000000640 5 7 0.000004742 -0.000001279 0.000000097 6 7 0.000004667 -0.000003736 -0.000000864 7 7 0.000007429 -0.000003107 -0.000000259 8 7 -0.000001460 0.000001269 0.000000353 9 7 -0.000003685 -0.000007424 -0.000003360 10 6 0.000006192 -0.000004701 -0.000001084 11 6 0.000006420 -0.000000875 0.000000399 12 6 0.000003117 0.000000555 0.000000604 13 6 0.000000261 0.000000793 0.000000363 14 6 -0.000001124 0.000003172 0.000001079 15 6 -0.000004042 0.000003380 0.000000814 16 6 -0.000000880 0.000003147 0.000001140 17 6 -0.000000221 0.000004018 0.000001517 18 6 -0.000001097 0.000001703 0.000000510 19 6 -0.000003003 -0.000006039 -0.000002478 20 6 -0.000001638 -0.000000234 -0.000000305 21 6 -0.000000876 -0.000000027 -0.000000167 22 6 -0.000001516 -0.000001828 -0.000000857 23 6 -0.000002741 -0.000003943 -0.000001917 24 6 -0.000003424 -0.000004188 -0.000002193 25 6 -0.000002956 -0.000002333 -0.000001266 26 6 0.000000161 0.000000850 0.000000372 27 6 -0.000001232 -0.000000872 -0.000000526 28 6 -0.000001381 -0.000000718 -0.000000465 29 6 -0.000000055 0.000001012 0.000000402 30 6 0.000001388 0.000002741 0.000001197 31 6 0.000001423 0.000002654 0.000001166 32 1 0.000006577 -0.000006708 -0.000001783 33 1 0.000006844 0.000000895 0.000001181 34 1 -0.000001335 -0.000001173 -0.000000622 35 1 -0.000000130 0.000004770 0.000001819 36 1 0.000000123 0.000004855 0.000001882 37 1 0.000000162 0.000001551 0.000000625 38 1 -0.000000784 -0.000001725 -0.000000733 39 1 -0.000004410 -0.000005847 -0.000002788 40 1 -0.000003509 -0.000002521 -0.000001383 41 1 -0.000002300 -0.000002266 -0.000001152 42 1 -0.000000187 0.000001052 0.000000397 43 1 0.000002422 0.000004162 0.000001904 44 1 0.000004079 0.000002341 0.000001403 45 1 0.000003137 0.000000071 0.000000412 46 1 -0.000005060 0.000001773 0.000000067 47 1 -0.000005004 0.000005047 0.000001338 48 1 -0.000004241 0.000003507 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007429 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000245 RMS 0.000000027 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 89 DE= -9.55D-12 DEPred=-8.31D-12 R= 1.15D+00 Trust test= 1.15D+00 RLast= 3.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00165 0.00235 0.00310 0.00360 0.00695 Eigenvalues --- 0.00844 0.01140 0.01356 0.01687 0.01772 Eigenvalues --- 0.01827 0.01896 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02301 0.02313 0.02317 0.02327 0.02557 Eigenvalues --- 0.02598 0.02678 0.03586 0.03859 0.04728 Eigenvalues --- 0.04842 0.04981 0.05382 0.05455 0.05596 Eigenvalues --- 0.05697 0.05961 0.05978 0.06549 0.06994 Eigenvalues --- 0.07551 0.08331 0.08487 0.09611 0.12759 Eigenvalues --- 0.14897 0.15577 0.15835 0.15897 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16027 0.16080 0.16175 0.16501 0.17137 Eigenvalues --- 0.19255 0.19495 0.20904 0.22054 0.22263 Eigenvalues --- 0.22837 0.22899 0.23145 0.23628 0.24040 Eigenvalues --- 0.24279 0.24668 0.24955 0.25007 0.25078 Eigenvalues --- 0.25270 0.25651 0.25846 0.26501 0.26570 Eigenvalues --- 0.29540 0.30034 0.30546 0.31352 0.32603 Eigenvalues --- 0.33748 0.34133 0.34855 0.34954 0.34995 Eigenvalues --- 0.35065 0.35136 0.35380 0.35849 0.35950 Eigenvalues --- 0.35988 0.36008 0.36045 0.36070 0.36181 Eigenvalues --- 0.36411 0.36495 0.36634 0.37314 0.38529 Eigenvalues --- 0.39248 0.40361 0.41574 0.42438 0.42926 Eigenvalues --- 0.43241 0.43913 0.46125 0.46288 0.46971 Eigenvalues --- 0.47124 0.47339 0.47634 0.48018 0.48353 Eigenvalues --- 0.48844 0.49520 0.50722 0.52250 0.52806 Eigenvalues --- 0.53553 0.53796 0.54569 0.55819 0.60193 Eigenvalues --- 0.63640 0.67430 1.29168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-9.52079222D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.64630665D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 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3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-5.265916D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103162 6.706952 2 9 0 -1.697955 11.030871 3.033335 3 9 0 2.321123 9.169673 -0.074253 4 8 0 1.177305 8.315285 4.492329 5 7 0 1.079666 11.286653 4.980764 6 7 0 2.365475 11.070290 5.325464 7 7 0 2.158593 13.025048 4.211873 8 7 0 -0.480507 7.326304 6.511777 9 7 0 3.577048 4.015053 12.028620 10 6 0 2.968328 12.140062 4.844074 11 6 0 0.977269 12.448357 4.315586 12 6 0 0.046935 10.313790 5.240859 13 6 0 0.063485 9.133601 4.239503 14 6 0 -1.258133 8.319263 4.395882 15 6 0 -1.262522 7.089592 3.487088 16 6 0 -1.427900 7.895378 5.824323 17 6 0 -2.170537 7.374836 8.072284 18 6 0 -0.877209 7.027834 7.795474 19 6 0 2.820728 4.525187 11.313092 20 6 0 0.069095 6.385312 8.712491 21 6 0 -0.209393 6.270702 10.078589 22 6 0 0.686343 5.659807 10.934074 23 6 0 1.889805 5.153223 10.432572 24 6 0 2.181383 5.264894 9.070404 25 6 0 1.275720 5.875531 8.223231 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221324 9.171598 1.995003 28 6 0 1.317691 9.627940 0.693624 29 6 0 0.424058 10.533401 0.153385 30 6 0 -0.604297 11.000375 0.960194 31 6 0 -0.697937 10.542421 2.259052 32 1 0 4.029027 12.289404 4.960218 33 1 0 0.037497 12.824275 3.946849 34 1 0 0.991856 7.854052 5.328281 35 1 0 -2.085133 8.975092 4.125318 36 1 0 -2.727372 7.232196 8.982008 37 1 0 -1.127616 6.672453 10.482501 38 1 0 0.464451 5.577883 11.988007 39 1 0 3.110706 4.872393 8.684010 40 1 0 1.494931 5.956758 7.169195 41 1 0 1.937660 8.464705 2.381685 42 1 0 0.534545 10.864846 -0.868146 43 1 0 -1.328836 11.713602 0.596357 44 1 0 -0.907533 10.831513 5.209462 45 1 0 0.199168 9.921020 6.243299 46 1 0 -0.412105 6.452172 3.721651 47 1 0 -2.178055 6.518133 3.627606 48 1 0 -1.197692 7.387423 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647058 4.215471 4.784555 0.000000 5 N 5.382634 3.401923 5.619254 3.012827 0.000000 6 N 6.202010 4.665498 5.724619 3.113827 1.348680 7 N 7.487723 4.498739 5.767254 4.819071 2.185702 8 N 2.551101 5.225471 7.390733 2.793671 4.523550 9 N 9.328374 12.568313 13.214650 9.002580 10.430022 10 C 7.364416 5.126722 5.782044 4.237972 2.077026 11 C 6.297039 3.287896 5.641490 4.141683 1.342573 12 C 3.966867 2.903792 5.893332 2.414966 1.442444 13 C 3.993463 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752957 3.991137 5.463735 2.909568 5.033113 16 C 1.731166 4.206407 7.104380 2.955948 4.301189 17 C 1.711870 6.243471 9.474308 4.990849 5.951775 18 C 2.538386 6.275021 8.760674 4.097478 5.467128 19 C 8.171589 11.458481 12.308228 7.974239 9.425874 20 C 3.975443 7.546953 9.488476 4.771027 6.242610 21 C 4.688197 8.631953 10.857612 6.108155 7.266998 22 C 6.059623 9.846566 11.669401 6.984890 8.201097 23 C 6.749036 10.107793 11.256611 6.767037 8.246060 24 C 6.283989 9.205539 9.944425 5.592122 7.362100 25 C 4.971898 7.896537 8.988464 4.458892 6.311282 26 C 5.204117 2.363733 3.615437 2.349629 2.869887 27 C 6.352223 3.613478 2.343370 2.640425 3.661734 28 C 7.503058 4.066521 1.344068 4.021558 4.602994 29 C 7.740925 3.611721 2.347430 4.930907 4.929583 30 C 6.833831 2.344127 3.602726 4.781191 4.368371 31 C 5.531213 1.355778 4.055056 3.669359 3.334886 32 H 8.283906 6.172123 6.164054 4.913742 3.115231 33 H 6.208963 2.657555 5.894093 4.682703 2.125883 34 H 4.138786 4.753319 5.717096 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011365 36 H 2.442368 7.132764 10.547842 6.047876 6.851431 37 H 4.410471 8.649345 11.383100 6.625234 7.512126 38 H 6.753043 10.705009 12.721883 8.011662 9.059250 39 H 7.106788 9.642624 9.787606 5.758623 7.679967 40 H 4.915177 7.283301 7.966991 3.581780 5.776630 41 H 6.501286 4.497505 2.583729 2.248395 3.931254 42 H 8.764870 4.498131 2.587613 5.970603 5.889383 43 H 7.269895 2.557584 4.499277 5.745250 5.020577 44 H 3.696843 2.323798 6.411207 3.345480 2.051442 45 H 3.624986 3.890336 6.706615 2.569248 2.057723 46 H 4.223782 4.805380 5.409643 2.567364 5.213726 47 H 3.538312 4.576949 6.401330 3.903325 5.931489 48 H 4.648419 3.724851 4.678738 3.271836 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688055 0.000000 9 N 9.806966 12.012225 7.606819 0.000000 10 C 1.318931 1.355931 6.152070 10.862965 0.000000 11 C 2.201372 1.318656 5.760537 11.720510 2.082946 12 C 2.440303 3.587315 3.289149 9.910070 3.468032 13 C 3.198317 4.419683 2.953892 9.960672 4.224029 14 C 4.643577 5.818271 2.463266 10.008190 5.715098 15 C 5.691041 6.889047 3.133101 10.287467 6.726719 16 C 4.971783 6.463470 1.301534 8.865648 6.189108 17 C 6.463498 8.097470 2.300813 7.744383 7.716000 18 C 5.740853 7.617405 1.376349 6.843740 7.045125 19 C 8.882416 11.095646 6.465063 1.159412 9.992812 20 C 6.220477 8.289008 2.455743 5.377785 7.515807 21 C 7.228982 9.254560 3.729604 4.819513 8.482184 22 C 7.971782 10.079795 4.867799 3.501345 9.180918 23 C 7.830740 10.036681 5.070828 2.586424 9.011683 24 C 6.910940 9.155644 4.228669 3.501574 8.108580 25 C 6.047325 8.245365 2.849237 4.820630 7.316282 26 C 3.621350 4.165713 4.409968 11.310401 4.258605 27 C 4.000761 4.543354 5.167455 11.524446 4.470012 28 C 4.963081 4.962412 6.510142 12.848787 5.124607 29 C 5.550473 5.068357 7.178638 13.908681 5.572901 30 C 5.280153 4.722952 6.658392 13.740030 5.398802 31 C 4.366466 4.258721 5.336324 12.503059 4.761963 32 H 2.094528 2.144695 6.882993 10.891808 1.077439 33 H 3.224365 2.146996 6.088914 12.467792 3.140531 34 H 3.497288 5.417272 1.961386 8.143443 4.744553 35 H 5.063410 5.866757 3.314893 10.914416 6.005923 36 H 7.351079 8.954549 3.340553 7.705684 8.581995 37 H 7.624807 9.511855 4.075895 5.620153 8.857955 38 H 8.841375 10.899479 5.825721 3.483151 10.018352 39 H 7.088662 9.347315 4.861799 3.484096 8.220973 40 H 5.505034 7.690703 2.492030 5.632001 6.768333 41 H 3.954483 4.918854 4.919466 10.749435 4.542454 42 H 6.461836 5.754181 8.247113 14.916537 6.338686 43 H 6.035416 5.191725 7.413517 14.629832 6.057276 44 H 3.283756 3.899731 3.763624 10.633744 4.107080 45 H 2.618421 4.195357 2.695661 8.930871 3.814475 46 H 5.622649 7.074708 2.924651 9.531978 6.711128 47 H 6.651957 7.841417 3.442855 10.486355 7.718234 48 H 5.879912 6.795550 4.132822 11.228181 6.761117 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866808 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892108 2.503814 1.499648 2.477763 17 C 7.054224 4.644524 4.772244 3.903889 4.682934 18 C 6.703042 4.263520 4.238406 3.656517 4.326022 19 C 10.730333 8.835942 8.881189 8.881436 9.192140 20 C 7.544407 5.242677 5.249833 4.912719 5.438203 21 C 8.531341 6.309984 6.508884 6.131037 6.725142 22 C 9.485432 7.381131 7.567858 7.321314 7.829428 23 C 9.563954 7.548610 7.585048 7.508325 7.869335 24 C 8.698294 6.686751 6.541406 6.558246 6.809069 25 C 7.652504 5.486584 5.287213 5.200080 5.508871 26 C 3.289627 2.527681 1.516853 2.516190 3.004268 27 C 4.022664 3.635847 2.525830 3.555053 3.567991 28 C 4.603178 4.771013 3.793503 4.696192 4.572106 29 C 4.614869 5.106157 4.334260 5.072569 5.081136 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118988 6.635853 7.563640 33 H 1.077243 2.824374 3.702351 4.709079 5.898138 34 H 4.704615 2.636443 1.919520 2.479564 3.009420 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918850 5.584728 5.821990 4.936894 5.688608 37 H 8.707608 6.489508 6.815496 6.306817 7.009137 38 H 10.311762 8.253917 8.534824 8.253655 8.805301 39 H 9.001662 7.130974 6.870014 7.025362 7.144864 40 H 7.109987 4.979850 4.552413 4.566405 4.737591 41 H 4.531204 3.894719 2.722396 3.780375 3.654314 42 H 5.438253 6.153160 5.413612 6.115855 6.037389 43 H 4.437415 5.042184 4.676268 5.095383 5.453641 44 H 2.639257 1.086292 2.183255 2.663875 4.134557 45 H 3.272453 1.087350 2.157229 2.846454 4.213102 46 H 6.183636 4.175021 2.772078 2.157865 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818367 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392372 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192014 5.722791 10.258273 6.734840 27 C 4.828129 7.187936 6.530316 10.534420 7.363129 28 C 6.071583 8.466926 7.874923 11.877302 8.739328 29 C 6.522917 8.911644 8.507868 12.898904 9.517927 30 C 5.829158 8.135076 7.910538 12.682324 9.047119 31 C 4.500094 6.782021 6.560215 11.426449 7.714711 32 H 7.059192 8.501325 7.732654 10.104556 8.038589 33 H 5.474151 7.182689 7.017644 11.440401 8.010780 34 H 2.470422 4.214254 3.203605 7.088306 3.802836 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718488 2.721968 4.570563 2.155807 38 H 6.851480 5.050257 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032639 2.677028 4.580286 2.144395 41 H 4.847977 7.102676 6.268747 9.801512 6.920586 42 H 7.580111 9.971406 9.579876 13.921224 10.586382 43 H 6.474588 8.684632 8.601609 13.555095 9.809002 44 H 3.044623 4.662569 4.599604 9.535407 5.744016 45 H 2.631752 3.929853 3.455193 7.854323 4.314517 46 H 2.745162 4.782405 4.140500 8.473161 5.014430 47 H 2.699093 4.526495 4.395808 9.382237 5.560880 48 H 3.427876 5.713612 5.374984 10.150581 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015554 9.053899 8.999617 7.885093 6.674489 27 C 8.706693 9.619037 9.369460 8.139125 7.046832 28 C 10.083679 11.000522 10.733010 9.484333 8.412926 29 C 10.820421 11.834016 11.694289 10.505169 9.356468 30 C 10.279634 11.387084 11.407702 10.316553 9.085714 31 C 8.923643 10.050480 10.126514 9.085004 7.826022 32 H 8.965863 9.529535 9.243809 8.345727 7.704916 33 H 8.978224 10.028555 10.214729 9.380368 8.252618 34 H 5.149313 6.027683 5.844192 4.703424 3.517934 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909842 4.235141 5.267313 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286484 9.087166 8.705457 7.418703 6.423834 42 H 11.894983 12.899917 12.734426 11.525898 10.396911 43 H 10.990498 12.148159 12.253545 11.212357 9.951683 44 H 6.707965 7.877701 8.206641 7.445504 6.197674 45 H 5.310479 6.355992 6.568116 5.796655 4.630883 46 H 6.362757 7.338492 7.212664 6.061763 4.842054 47 H 6.749225 7.894680 8.044752 7.085151 5.784572 48 H 7.780714 8.868347 8.852777 7.736761 6.467215 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138731 5.137744 5.713016 6.259791 6.255356 33 H 3.393794 4.307343 4.736975 4.448359 3.557895 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.235000 8.256616 9.528873 9.938512 9.113512 37 H 8.326260 9.154282 10.513636 11.135764 10.472779 38 H 10.034525 10.646491 12.028885 12.830318 12.335246 39 H 8.101092 8.172866 9.469762 10.584736 10.536163 40 H 5.845672 6.097731 7.445939 8.444762 8.270219 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176196 5.236976 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360043 3.611742 4.716635 5.485263 5.324352 47 H 3.995958 4.611079 5.522625 5.913001 5.448146 48 H 2.664146 3.038886 3.795299 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717730 0.000000 33 H 2.931958 4.152748 0.000000 34 H 4.416208 5.388156 5.246168 0.000000 35 H 2.804243 7.004618 4.399275 3.488799 0.000000 36 H 7.763654 9.348747 8.016774 5.250626 5.199769 37 H 9.098702 9.414707 9.050810 5.696869 6.828819 38 H 10.984095 10.350871 10.832946 7.057695 8.936627 39 H 9.377370 8.349970 9.752833 4.963943 8.038070 40 H 7.067282 7.169632 7.724663 2.691054 5.585015 41 H 3.358320 5.064679 5.006617 3.154341 4.414025 42 H 3.376735 6.943385 5.222126 6.904327 5.947148 43 H 2.129379 6.934085 3.785004 6.532446 4.530451 44 H 2.971939 5.153367 2.541333 3.533705 2.451206 45 H 4.131000 4.682238 3.705228 2.395406 3.255558 46 H 4.353278 7.438479 6.391913 2.552965 3.054030 47 H 4.500954 8.579702 6.691638 3.837357 2.508586 48 H 3.199575 7.595317 5.774883 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263628 0.000000 38 H 4.686205 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466017 0.000000 41 H 8.175931 8.844846 10.138319 7.348472 5.422735 42 H 10.993715 12.213768 13.900992 11.566754 9.466283 43 H 9.610309 11.099078 13.062642 11.485722 9.182435 44 H 5.522590 6.719461 8.685140 7.983098 5.777164 45 H 4.826482 5.503124 7.206586 6.318446 4.272196 46 H 5.800021 6.802174 8.358551 6.287360 3.970866 47 H 5.429664 6.936629 8.818345 7.499779 5.133110 48 H 6.718198 8.072414 9.857037 7.990551 5.625148 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246441 4.715540 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371526 6.436931 6.187932 4.651629 4.331890 47 H 4.720230 6.816444 6.074747 4.766733 4.906393 48 H 3.315813 5.104014 4.705301 4.427657 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468929027 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070408801 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 -0.000010 0.000011 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 371. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000148 0.000005698 0.000002214 2 9 0.000002906 0.000004296 0.000002004 3 9 -0.000002748 -0.000002411 -0.000001274 4 8 -0.000001091 -0.000001345 -0.000000585 5 7 0.000004699 -0.000001235 0.000000112 6 7 0.000004526 -0.000003698 -0.000000865 7 7 0.000007359 -0.000003074 -0.000000314 8 7 -0.000001460 0.000001280 0.000000246 9 7 -0.000003651 -0.000007452 -0.000003346 10 6 0.000006288 -0.000004723 -0.000001030 11 6 0.000006446 -0.000001015 0.000000392 12 6 0.000003191 0.000000617 0.000000602 13 6 0.000000240 0.000000835 0.000000290 14 6 -0.000001122 0.000003189 0.000001104 15 6 -0.000004058 0.000003391 0.000000819 16 6 -0.000000936 0.000003145 0.000001079 17 6 -0.000000292 0.000004070 0.000001559 18 6 -0.000001109 0.000001678 0.000000527 19 6 -0.000003235 -0.000005889 -0.000002663 20 6 -0.000001624 -0.000000241 -0.000000261 21 6 -0.000000854 -0.000000044 -0.000000111 22 6 -0.000001358 -0.000001868 -0.000000912 23 6 -0.000002679 -0.000003981 -0.000001869 24 6 -0.000003477 -0.000004230 -0.000002032 25 6 -0.000002887 -0.000002376 -0.000001257 26 6 0.000000162 0.000000858 0.000000288 27 6 -0.000001331 -0.000000840 -0.000000412 28 6 -0.000001306 -0.000000782 -0.000000465 29 6 -0.000000088 0.000001056 0.000000371 30 6 0.000001315 0.000002748 0.000001287 31 6 0.000001501 0.000002552 0.000001188 32 1 0.000006608 -0.000006686 -0.000001767 33 1 0.000006882 0.000000884 0.000001182 34 1 -0.000001315 -0.000001158 -0.000000661 35 1 -0.000000099 0.000004748 0.000001831 36 1 0.000000130 0.000004845 0.000001901 37 1 0.000000168 0.000001592 0.000000629 38 1 -0.000000777 -0.000001696 -0.000000751 39 1 -0.000004443 -0.000005860 -0.000002795 40 1 -0.000003525 -0.000002538 -0.000001410 41 1 -0.000002296 -0.000002247 -0.000001151 42 1 -0.000000173 0.000001056 0.000000364 43 1 0.000002418 0.000004162 0.000001895 44 1 0.000004093 0.000002338 0.000001420 45 1 0.000003143 0.000000054 0.000000395 46 1 -0.000005059 0.000001767 0.000000060 47 1 -0.000004998 0.000005046 0.000001336 48 1 -0.000004233 0.000003490 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 Search for a local minimum. Step number 90 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 90 DE= -2.77D-11 DEPred=-5.27D-12 R= 5.27D+00 Trust test= 5.27D+00 RLast= 6.99D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00204 0.00232 0.00287 0.00353 0.00694 Eigenvalues --- 0.00844 0.01137 0.01354 0.01687 0.01768 Eigenvalues --- 0.01825 0.01894 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02289 Eigenvalues --- 0.02301 0.02313 0.02317 0.02328 0.02544 Eigenvalues --- 0.02597 0.02678 0.03586 0.03843 0.04728 Eigenvalues --- 0.04840 0.04978 0.05382 0.05452 0.05595 Eigenvalues --- 0.05697 0.05946 0.05980 0.06548 0.06970 Eigenvalues --- 0.07543 0.08289 0.08468 0.09613 0.12750 Eigenvalues --- 0.14839 0.15544 0.15802 0.15898 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16026 0.16078 0.16175 0.16477 0.17132 Eigenvalues --- 0.19251 0.19498 0.20936 0.22053 0.22269 Eigenvalues --- 0.22816 0.22891 0.23142 0.23624 0.24054 Eigenvalues --- 0.24301 0.24670 0.24956 0.25005 0.25078 Eigenvalues --- 0.25279 0.25654 0.25830 0.26473 0.26569 Eigenvalues --- 0.29490 0.30033 0.30530 0.31324 0.32594 Eigenvalues --- 0.33738 0.34167 0.34848 0.34947 0.34995 Eigenvalues --- 0.35058 0.35132 0.35379 0.35847 0.35950 Eigenvalues --- 0.35989 0.36009 0.36044 0.36065 0.36179 Eigenvalues --- 0.36413 0.36495 0.36630 0.37311 0.38559 Eigenvalues --- 0.39249 0.40352 0.41539 0.42455 0.42926 Eigenvalues --- 0.43231 0.43876 0.46124 0.46284 0.46948 Eigenvalues --- 0.47084 0.47338 0.47633 0.48017 0.48346 Eigenvalues --- 0.48845 0.49504 0.50724 0.52237 0.52815 Eigenvalues --- 0.53533 0.53785 0.54564 0.55833 0.60194 Eigenvalues --- 0.63640 0.67503 1.29135 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-2.93007169D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.03515374D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000244 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-2.079233D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103199 6.706964 2 9 0 -1.697974 11.030851 3.033313 3 9 0 2.321148 9.169684 -0.074237 4 8 0 1.177310 8.315310 4.492343 5 7 0 1.079641 11.286669 4.980771 6 7 0 2.365441 11.070325 5.325519 7 7 0 2.158578 13.025057 4.211879 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577039 4.015000 12.028592 10 6 0 2.968301 12.140091 4.844126 11 6 0 0.977256 12.448358 4.315566 12 6 0 0.046910 10.313804 5.240855 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258129 8.319257 4.395880 15 6 0 -1.262497 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170520 7.374874 8.072296 18 6 0 -0.877201 7.027846 7.795476 19 6 0 2.820722 4.525147 11.313070 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209356 6.270756 10.078596 22 6 0 0.686377 5.659848 10.934075 23 6 0 1.889804 5.153198 10.432557 24 6 0 2.181350 5.264817 9.070378 25 6 0 1.275691 5.875467 8.223211 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221336 9.171608 1.995012 28 6 0 1.317705 9.627943 0.693631 29 6 0 0.424064 10.533389 0.153380 30 6 0 -0.604303 11.000355 0.960179 31 6 0 -0.697945 10.542408 2.259040 32 1 0 4.028994 12.289445 4.960302 33 1 0 0.037493 12.824260 3.946790 34 1 0 0.991858 7.854071 5.328291 35 1 0 -2.085135 8.975076 4.125307 36 1 0 -2.727348 7.232249 8.982027 37 1 0 -1.127550 6.672561 10.482521 38 1 0 0.464510 5.577965 11.988017 39 1 0 3.110647 4.872264 8.683970 40 1 0 1.494876 5.956655 7.169166 41 1 0 1.937678 8.464727 2.381704 42 1 0 0.534554 10.864828 -0.868153 43 1 0 -1.328849 11.713570 0.596333 44 1 0 -0.907560 10.831521 5.209441 45 1 0 0.199132 9.921039 6.243299 46 1 0 -0.412076 6.452171 3.721667 47 1 0 -2.178026 6.518113 3.627607 48 1 0 -1.197661 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382593 3.401938 5.619260 3.012819 0.000000 6 N 6.201957 4.665523 5.724663 3.113831 1.348680 7 N 7.487687 4.498763 5.767246 4.819052 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523558 9 N 9.328373 12.568332 13.214632 9.002578 10.430050 10 C 7.364367 5.126751 5.782078 4.237966 2.077026 11 C 6.297009 3.287911 5.641465 4.141662 1.342573 12 C 3.966830 2.903794 5.893332 2.414964 1.442444 13 C 3.993448 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752980 3.991137 5.463736 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301182 17 C 1.711870 6.243463 9.474304 4.990837 5.951741 18 C 2.538386 6.275024 8.760667 4.097471 5.467117 19 C 8.171588 11.458498 12.308211 7.974237 9.425898 20 C 3.975442 7.546961 9.488465 4.771021 6.242611 21 C 4.688198 8.631947 10.857590 6.108132 7.266961 22 C 6.059624 9.846566 11.669377 6.984870 8.201073 23 C 6.749035 10.107807 11.256595 6.767033 8.246077 24 C 6.283986 9.205567 9.944421 5.592138 7.362157 25 C 4.971895 7.896563 8.988464 4.458911 6.311336 26 C 5.204107 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740920 3.611721 2.347430 4.930907 4.929596 30 C 6.833822 2.344127 3.602726 4.781191 4.368387 31 C 5.531201 1.355778 4.055055 3.669359 3.334901 32 H 8.283852 6.172157 6.164109 4.913740 3.115231 33 H 6.208946 2.657555 5.894036 4.682675 2.125882 34 H 4.138774 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011370 36 H 2.442370 7.132755 10.547837 6.047862 6.851389 37 H 4.410474 8.649322 11.383069 6.625197 7.512052 38 H 6.753045 10.705001 12.721852 8.011634 9.059204 39 H 7.106784 9.642664 9.787611 5.758654 7.680056 40 H 4.915171 7.283340 7.967005 3.581827 5.776724 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889396 43 H 7.269885 2.557583 4.499277 5.745250 5.020595 44 H 3.696812 2.323795 6.411202 3.345480 2.051443 45 H 3.624933 3.890335 6.706619 2.569250 2.057721 46 H 4.223802 4.805380 5.409646 2.567366 5.213725 47 H 3.538350 4.576947 6.401331 3.903327 5.931490 48 H 4.648440 3.724851 4.678738 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688060 0.000000 9 N 9.806975 12.012249 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862974 0.000000 11 C 2.201372 1.318656 5.760548 11.720545 2.082946 12 C 2.440303 3.587315 3.289164 9.910102 3.468032 13 C 3.198329 4.419677 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463263 10.008185 5.715103 15 C 5.691051 6.889045 3.133085 10.287437 6.726726 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463442 8.097436 2.300813 7.744383 7.715948 18 C 5.740823 7.617392 1.376349 6.843739 7.045098 19 C 8.882421 11.095666 6.465061 1.159412 9.992817 20 C 6.220456 8.289004 2.455742 5.377784 7.515787 21 C 7.228913 9.254515 3.729601 4.819513 8.482115 22 C 7.971726 10.079761 4.867796 3.501345 9.180861 23 C 7.830738 10.036694 5.070826 2.586424 9.011681 24 C 6.910990 9.155700 4.228669 3.501574 8.108631 25 C 6.047373 8.245417 2.849238 4.820629 7.316328 26 C 3.621381 4.165714 4.409970 11.310404 4.258628 27 C 4.000798 4.543346 5.167453 11.524438 4.470037 28 C 4.963125 4.962411 6.510139 12.848776 5.124643 29 C 5.550519 5.068369 7.178637 13.908677 5.572946 30 C 5.280195 4.722974 6.658394 13.740035 5.398846 31 C 4.366500 4.258739 5.336327 12.503067 4.761998 32 H 2.094528 2.144695 6.882987 10.891805 1.077439 33 H 3.224364 2.146997 6.088929 12.467837 3.140531 34 H 3.497289 5.417260 1.961385 8.143442 4.744546 35 H 5.063418 5.866766 3.314894 10.914416 6.005934 36 H 7.351012 8.954507 3.340553 7.705682 8.581932 37 H 7.624695 9.511771 4.075890 5.620154 8.857843 38 H 8.841292 10.899420 5.825717 3.483151 10.018266 39 H 7.088758 9.347410 4.861800 3.484094 8.221070 40 H 5.505137 7.690796 2.492032 5.632002 6.768432 41 H 3.954513 4.918836 4.919462 10.749420 4.542468 42 H 6.461884 5.754196 8.247112 14.916531 6.338734 43 H 6.035457 5.191755 7.413520 14.629842 6.057323 44 H 3.283754 3.899735 3.763647 10.633786 4.107080 45 H 2.618410 4.195357 2.695677 8.930910 3.814469 46 H 5.622658 7.074701 2.924630 9.531937 6.711132 47 H 6.651964 7.841417 3.442839 10.486319 7.718240 48 H 5.879930 6.795550 4.132809 11.228148 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365699 2.892104 2.503812 1.499647 2.477763 17 C 7.054202 4.644499 4.772233 3.903890 4.682946 18 C 6.703040 4.263519 4.238403 3.656515 4.326017 19 C 10.730364 8.835971 8.881196 8.881431 9.192111 20 C 7.544415 5.242688 5.249833 4.912717 5.438188 21 C 8.531315 6.309965 6.508868 6.131031 6.725139 22 C 9.485418 7.381124 7.567846 7.321309 7.829418 23 C 9.563979 7.548634 7.585053 7.508320 7.869310 24 C 8.698353 6.686805 6.541427 6.558243 6.809032 25 C 7.652559 5.486637 5.287236 5.200078 5.508836 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022641 3.635847 2.525830 3.555055 3.567993 28 C 4.603158 4.771014 3.793503 4.696193 4.572107 29 C 4.614859 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406791 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118998 6.635860 7.563651 33 H 1.077243 2.824373 3.702331 4.709073 5.898122 34 H 4.704605 2.636448 1.919521 2.479562 3.009414 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918822 5.584698 5.821977 4.936895 5.688623 37 H 8.707547 6.489458 6.815465 6.306810 7.009145 38 H 10.311728 8.253894 8.534804 8.253649 8.805296 39 H 9.001751 7.131051 6.870048 7.025360 7.144817 40 H 7.110076 4.979934 4.552455 4.566404 4.737540 41 H 4.531176 3.894719 2.722396 3.780376 3.654317 42 H 5.438244 6.153162 5.413612 6.115855 6.037388 43 H 4.437424 5.042186 4.676268 5.095382 5.453639 44 H 2.639263 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157228 2.846448 4.213096 46 H 6.183625 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734838 27 C 4.828127 7.187929 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522916 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682329 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059179 8.501265 7.732618 10.104549 8.038559 33 H 5.474154 7.182683 7.017654 11.440443 8.010800 34 H 2.470419 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580287 2.144395 41 H 4.847976 7.102670 6.268740 9.801498 6.920576 42 H 7.580110 9.971401 9.579873 13.921218 10.586378 43 H 6.474587 8.684626 8.601608 13.555104 9.809005 44 H 3.044627 4.662555 4.599613 9.535446 5.744038 45 H 2.631740 3.929814 3.455186 7.854360 4.314529 46 H 2.745160 4.782414 4.140491 8.473122 5.014408 47 H 2.699096 4.526517 4.395806 9.382203 5.560866 48 H 3.427876 5.713623 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885108 6.674505 27 C 8.706673 9.619017 9.369452 8.139131 7.046841 28 C 10.083660 11.000503 10.733001 9.484337 8.412931 29 C 10.820405 11.834002 11.694285 10.505177 9.356477 30 C 10.279621 11.387075 11.407705 10.316568 9.085729 31 C 8.923632 10.050472 10.126520 9.085023 7.826041 32 H 8.965778 9.529460 9.243794 8.345772 7.704957 33 H 8.978218 10.028560 10.214765 9.380430 8.252674 34 H 5.149291 6.027665 5.844189 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705444 7.418704 6.423838 42 H 11.894966 12.899902 12.734420 11.525904 10.396918 43 H 10.990488 12.148153 12.253551 11.212375 9.951701 44 H 6.707961 7.877707 8.206676 7.445562 6.197731 45 H 5.310455 6.355984 6.568147 5.796720 4.630948 46 H 6.362747 7.338474 7.212629 6.061713 4.842007 47 H 6.749230 7.894676 8.044723 7.085102 5.784525 48 H 7.780708 8.868334 8.852750 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138762 5.137782 5.713070 6.259853 6.255412 33 H 3.393758 4.307295 4.736922 4.448312 3.557861 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326230 9.154251 10.513606 11.135737 10.472754 38 H 10.034504 10.646465 12.028858 12.830296 12.335229 39 H 8.101120 8.172884 9.469776 10.584755 10.536190 40 H 5.845705 6.097755 7.445958 8.444784 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360046 3.611746 4.716638 5.485265 5.324353 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038886 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717772 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388150 5.246155 0.000000 35 H 2.804243 7.004630 4.399277 3.488798 0.000000 36 H 7.763645 9.348672 8.016767 5.250613 5.199770 37 H 9.098677 9.414576 9.050774 5.696836 6.828815 38 H 10.984080 10.350763 10.832935 7.057670 8.936625 39 H 9.377401 8.350069 9.752917 4.963972 8.038073 40 H 7.067315 7.169733 7.724744 2.691103 5.585018 41 H 3.358320 5.064706 5.006568 3.154339 4.414026 42 H 3.376735 6.943453 5.222080 6.904325 5.947149 43 H 2.129379 6.934143 3.784981 6.532446 4.530450 44 H 2.971935 5.153366 2.541343 3.533713 2.451208 45 H 4.131001 4.682230 3.705236 2.395414 3.255551 46 H 4.353279 7.438487 6.391894 2.552957 3.054030 47 H 4.500952 8.579712 6.691628 3.837353 2.508585 48 H 3.199574 7.595338 5.774861 3.652636 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844813 10.138288 7.348484 5.422757 42 H 10.993711 12.213742 13.900969 11.566769 9.466302 43 H 9.610302 11.099055 13.062629 11.485751 9.182464 44 H 5.522571 6.719428 8.685132 7.983175 5.777244 45 H 4.826438 5.503062 7.206560 6.318538 4.272297 46 H 5.800033 6.802177 8.358539 6.287299 3.970799 47 H 5.429692 6.936656 8.818352 7.499712 5.133039 48 H 6.718213 8.072419 9.857030 7.990504 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651632 4.331886 47 H 4.720232 6.816442 6.074743 4.766736 4.906386 48 H 3.315814 5.104013 4.705299 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469190672 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070670461 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 0.000018 -0.000021 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1371. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1371. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000126 0.000005647 0.000002199 2 9 0.000002923 0.000004274 0.000001980 3 9 -0.000002700 -0.000002442 -0.000001295 4 8 -0.000000958 -0.000001290 -0.000000745 5 7 0.000004939 -0.000001204 0.000000072 6 7 0.000004568 -0.000003762 -0.000000908 7 7 0.000007441 -0.000002992 -0.000000297 8 7 -0.000001458 0.000001263 0.000000303 9 7 -0.000003628 -0.000007460 -0.000003303 10 6 0.000006166 -0.000004737 -0.000001037 11 6 0.000006327 -0.000001053 0.000000475 12 6 0.000003145 0.000000599 0.000000643 13 6 0.000000136 0.000000655 0.000000309 14 6 -0.000001074 0.000003262 0.000001092 15 6 -0.000004087 0.000003379 0.000000792 16 6 -0.000000930 0.000003203 0.000001160 17 6 -0.000000283 0.000004012 0.000001483 18 6 -0.000001071 0.000001737 0.000000575 19 6 -0.000003198 -0.000005892 -0.000002666 20 6 -0.000001620 -0.000000256 -0.000000321 21 6 -0.000000899 -0.000000029 -0.000000107 22 6 -0.000001444 -0.000001880 -0.000000858 23 6 -0.000002655 -0.000004005 -0.000001885 24 6 -0.000003379 -0.000004218 -0.000002058 25 6 -0.000002939 -0.000002324 -0.000001284 26 6 0.000000181 0.000000848 0.000000380 27 6 -0.000001257 -0.000000866 -0.000000480 28 6 -0.000001403 -0.000000710 -0.000000405 29 6 -0.000000035 0.000001009 0.000000367 30 6 0.000001350 0.000002762 0.000001231 31 6 0.000001374 0.000002683 0.000001206 32 1 0.000006590 -0.000006708 -0.000001794 33 1 0.000006854 0.000000933 0.000001182 34 1 -0.000001373 -0.000001248 -0.000000540 35 1 -0.000000108 0.000004761 0.000001817 36 1 0.000000111 0.000004883 0.000001878 37 1 0.000000167 0.000001524 0.000000622 38 1 -0.000000797 -0.000001712 -0.000000750 39 1 -0.000004441 -0.000005832 -0.000002799 40 1 -0.000003499 -0.000002524 -0.000001397 41 1 -0.000002306 -0.000002272 -0.000001166 42 1 -0.000000194 0.000001059 0.000000382 43 1 0.000002433 0.000004156 0.000001896 44 1 0.000004064 0.000002359 0.000001394 45 1 0.000003115 0.000000097 0.000000416 46 1 -0.000005030 0.000001761 0.000000075 47 1 -0.000004988 0.000005047 0.000001336 48 1 -0.000004254 0.000003506 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007460 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000030 Search for a local minimum. Step number 91 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 91 DE= 2.27D-11 DEPred=-2.08D-11 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00168 0.00235 0.00312 0.00357 0.00692 Eigenvalues --- 0.00847 0.01141 0.01361 0.01687 0.01770 Eigenvalues --- 0.01827 0.01897 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02301 0.02313 0.02317 0.02328 0.02557 Eigenvalues --- 0.02599 0.02682 0.03586 0.03859 0.04731 Eigenvalues --- 0.04840 0.04979 0.05383 0.05455 0.05596 Eigenvalues --- 0.05697 0.05963 0.05982 0.06555 0.07004 Eigenvalues --- 0.07553 0.08315 0.08484 0.09614 0.12762 Eigenvalues --- 0.14883 0.15574 0.15838 0.15898 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16027 0.16080 0.16175 0.16496 0.17134 Eigenvalues --- 0.19258 0.19507 0.20942 0.22053 0.22268 Eigenvalues --- 0.22841 0.22896 0.23146 0.23626 0.24049 Eigenvalues --- 0.24298 0.24673 0.24957 0.25006 0.25073 Eigenvalues --- 0.25279 0.25657 0.25844 0.26503 0.26582 Eigenvalues --- 0.29526 0.30037 0.30543 0.31349 0.32591 Eigenvalues --- 0.33755 0.34154 0.34858 0.34952 0.34996 Eigenvalues --- 0.35063 0.35137 0.35382 0.35849 0.35950 Eigenvalues --- 0.35989 0.36009 0.36043 0.36069 0.36183 Eigenvalues --- 0.36412 0.36495 0.36634 0.37310 0.38550 Eigenvalues --- 0.39277 0.40352 0.41557 0.42442 0.42929 Eigenvalues --- 0.43258 0.43889 0.46124 0.46277 0.46967 Eigenvalues --- 0.47101 0.47339 0.47635 0.48012 0.48358 Eigenvalues --- 0.48844 0.49512 0.50737 0.52249 0.52814 Eigenvalues --- 0.53571 0.53812 0.54573 0.55831 0.60193 Eigenvalues --- 0.63646 0.67462 1.29158 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-2.29655309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.67707522D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.822972D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103163 6.706952 2 9 0 -1.697955 11.030870 3.033335 3 9 0 2.321126 9.169674 -0.074252 4 8 0 1.177305 8.315283 4.492329 5 7 0 1.079665 11.286653 4.980763 6 7 0 2.365475 11.070290 5.325459 7 7 0 2.158588 13.025051 4.211875 8 7 0 -0.480508 7.326303 6.511776 9 7 0 3.577048 4.015053 12.028619 10 6 0 2.968326 12.140063 4.844070 11 6 0 0.977265 12.448359 4.315590 12 6 0 0.046935 10.313790 5.240859 13 6 0 0.063486 9.133600 4.239503 14 6 0 -1.258133 8.319262 4.395882 15 6 0 -1.262522 7.089591 3.487088 16 6 0 -1.427900 7.895377 5.824323 17 6 0 -2.170537 7.374837 8.072284 18 6 0 -0.877209 7.027834 7.795474 19 6 0 2.820728 4.525187 11.313092 20 6 0 0.069095 6.385311 8.712491 21 6 0 -0.209391 6.270705 10.078589 22 6 0 0.686345 5.659810 10.934074 23 6 0 1.889805 5.153223 10.432572 24 6 0 2.181381 5.264890 9.070403 25 6 0 1.275718 5.875527 8.223230 26 6 0 0.192756 9.629652 2.811896 27 6 0 1.221326 9.171598 1.995004 28 6 0 1.317694 9.627940 0.693625 29 6 0 0.424060 10.533401 0.153386 30 6 0 -0.604295 11.000375 0.960195 31 6 0 -0.697936 10.542421 2.259053 32 1 0 4.029025 12.289406 4.960212 33 1 0 0.037492 12.824277 3.946856 34 1 0 0.991856 7.854050 5.328281 35 1 0 -2.085133 8.975092 4.125317 36 1 0 -2.727372 7.232198 8.982008 37 1 0 -1.127612 6.672459 10.482502 38 1 0 0.464455 5.577888 11.988008 39 1 0 3.110703 4.872386 8.684008 40 1 0 1.494927 5.956751 7.169193 41 1 0 1.937661 8.464704 2.381686 42 1 0 0.534548 10.864847 -0.868145 43 1 0 -1.328834 11.713602 0.596357 44 1 0 -0.907533 10.831512 5.209462 45 1 0 0.199169 9.921020 6.243300 46 1 0 -0.412105 6.452171 3.721651 47 1 0 -2.178056 6.518132 3.627605 48 1 0 -1.197692 7.387423 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647057 4.215470 4.784555 0.000000 5 N 5.382633 3.401921 5.619253 3.012829 0.000000 6 N 6.202010 4.665495 5.724612 3.113827 1.348680 7 N 7.487721 4.498737 5.767255 4.819074 2.185702 8 N 2.551101 5.225470 7.390733 2.793670 4.523550 9 N 9.328374 12.568312 13.214649 9.002579 10.430023 10 C 7.364415 5.126719 5.782039 4.237974 2.077026 11 C 6.297036 3.287895 5.641493 4.141686 1.342573 12 C 3.966866 2.903791 5.893331 2.414966 1.442444 13 C 3.993462 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066397 5.789334 2.437350 3.822668 15 C 3.752958 3.991136 5.463737 2.909568 5.033114 16 C 1.731166 4.206406 7.104380 2.955947 4.301189 17 C 1.711870 6.243469 9.474308 4.990848 5.951774 18 C 2.538386 6.275020 8.760674 4.097477 5.467128 19 C 8.171589 11.458480 12.308227 7.974238 9.425875 20 C 3.975443 7.546952 9.488475 4.771026 6.242611 21 C 4.688197 8.631952 10.857611 6.108153 7.266996 22 C 6.059623 9.846565 11.669400 6.984888 8.201096 23 C 6.749037 10.107792 11.256609 6.767036 8.246060 24 C 6.283988 9.205539 9.944424 5.592122 7.362103 25 C 4.971898 7.896537 8.988464 4.458892 6.311285 26 C 5.204117 2.363733 3.615437 2.349629 2.869886 27 C 6.352223 3.613478 2.343370 2.640425 3.661733 28 C 7.503058 4.066521 1.344068 4.021558 4.602992 29 C 7.740925 3.611721 2.347431 4.930907 4.929581 30 C 6.833830 2.344127 3.602726 4.781191 4.368369 31 C 5.531212 1.355778 4.055056 3.669358 3.334884 32 H 8.283906 6.172120 6.164046 4.913743 3.115231 33 H 6.208959 2.657556 5.894100 4.682707 2.125883 34 H 4.138785 4.753319 5.717096 0.972596 3.451266 35 H 2.844880 2.359779 6.090104 3.348664 4.011365 36 H 2.442368 7.132763 10.547842 6.047875 6.851430 37 H 4.410471 8.649342 11.383098 6.625231 7.512123 38 H 6.753043 10.705007 12.721881 8.011660 9.059247 39 H 7.106787 9.642625 9.787606 5.758624 7.679972 40 H 4.915176 7.283302 7.966992 3.581782 5.776636 41 H 6.501286 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889380 43 H 7.269894 2.557584 4.499278 5.745250 5.020574 44 H 3.696841 2.323798 6.411207 3.345480 2.051442 45 H 3.624985 3.890336 6.706614 2.569249 2.057723 46 H 4.223782 4.805379 5.409644 2.567363 5.213727 47 H 3.538313 4.576948 6.401332 3.903325 5.931489 48 H 4.648419 3.724850 4.678740 3.271836 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688056 0.000000 9 N 9.806969 12.012227 7.606819 0.000000 10 C 1.318931 1.355931 6.152071 10.862968 0.000000 11 C 2.201372 1.318656 5.760537 11.720510 2.082946 12 C 2.440303 3.587315 3.289149 9.910069 3.468032 13 C 3.198316 4.419684 2.953891 9.960671 4.224029 14 C 4.643576 5.818272 2.463266 10.008190 5.715098 15 C 5.691040 6.889049 3.133101 10.287467 6.726719 16 C 4.971784 6.463470 1.301534 8.865648 6.189108 17 C 6.463500 8.097469 2.300813 7.744384 7.716000 18 C 5.740855 7.617405 1.376349 6.843740 7.045127 19 C 8.882419 11.095648 6.465063 1.159412 9.992816 20 C 6.220480 8.289009 2.455743 5.377785 7.515809 21 C 7.228983 9.254558 3.729604 4.819513 8.482184 22 C 7.971783 10.079793 4.867798 3.501345 9.180918 23 C 7.830744 10.036682 5.070828 2.586424 9.011687 24 C 6.910945 9.155649 4.228670 3.501574 8.108587 25 C 6.047331 8.245370 2.849238 4.820630 7.316288 26 C 3.621347 4.165714 4.409968 11.310400 4.258602 27 C 4.000756 4.543356 5.167454 11.524445 4.470009 28 C 4.963074 4.962413 6.510141 12.848785 5.124602 29 C 5.550466 5.068356 7.178638 13.908679 5.572896 30 C 5.280148 4.722950 6.658392 13.740028 5.398797 31 C 4.366461 4.258720 5.336323 12.503058 4.761959 32 H 2.094528 2.144695 6.882995 10.891813 1.077439 33 H 3.224364 2.146997 6.088913 12.467791 3.140531 34 H 3.497290 5.417275 1.961385 8.143442 4.744555 35 H 5.063409 5.866756 3.314893 10.914415 6.005922 36 H 7.351081 8.954547 3.340553 7.705684 8.581995 37 H 7.624806 9.511850 4.075895 5.620152 8.857952 38 H 8.841375 10.899475 5.825721 3.483151 10.018351 39 H 7.088669 9.347323 4.861799 3.484096 8.220981 40 H 5.505042 7.690711 2.492030 5.632002 6.768342 41 H 3.954479 4.918857 4.919466 10.749433 4.542452 42 H 6.461829 5.754180 8.247113 14.916535 6.338680 43 H 6.035410 5.191722 7.413517 14.629831 6.057270 44 H 3.283756 3.899730 3.763623 10.633743 4.107080 45 H 2.618422 4.195357 2.695662 8.930870 3.814476 46 H 5.622648 7.074710 2.924651 9.531978 6.711129 47 H 6.651956 7.841418 3.442855 10.486356 7.718234 48 H 5.879910 6.795551 4.132822 11.228181 6.761116 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439246 1.547849 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866810 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892108 2.503813 1.499648 2.477763 17 C 7.054221 4.644522 4.772244 3.903889 4.682935 18 C 6.703041 4.263520 4.238406 3.656517 4.326023 19 C 10.730333 8.835941 8.881189 8.881436 9.192140 20 C 7.544406 5.242677 5.249832 4.912719 5.438203 21 C 8.531338 6.309981 6.508883 6.131036 6.725143 22 C 9.485429 7.381129 7.567856 7.321314 7.829429 23 C 9.563954 7.548609 7.585047 7.508325 7.869335 24 C 8.698297 6.686752 6.541406 6.558246 6.809068 25 C 7.652506 5.486586 5.287214 5.200080 5.508871 26 C 3.289629 2.527681 1.516853 2.516190 3.004268 27 C 4.022667 3.635846 2.525830 3.555054 3.567992 28 C 4.603181 4.771012 3.793503 4.696193 4.572107 29 C 4.614871 5.106156 4.334260 5.072569 5.081137 30 C 3.982043 4.384015 3.832055 4.406792 4.702412 31 C 3.266228 3.081927 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118988 6.635853 7.563639 33 H 1.077243 2.824373 3.702353 4.709079 5.898140 34 H 4.704618 2.636444 1.919520 2.479564 3.009420 35 H 4.634444 2.753590 2.157481 1.089609 2.153866 36 H 7.918846 5.584727 5.821990 4.936894 5.688608 37 H 8.707602 6.489504 6.815494 6.306817 7.009138 38 H 10.311758 8.253914 8.534822 8.253655 8.805302 39 H 9.001667 7.130976 6.870015 7.025362 7.144863 40 H 7.109993 4.979853 4.552414 4.566405 4.737589 41 H 4.531208 3.894719 2.722396 3.780375 3.654316 42 H 5.438255 6.153159 5.413612 6.115856 6.037390 43 H 4.437415 5.042183 4.676268 5.095383 5.453641 44 H 2.639255 1.086292 2.183255 2.663875 4.134557 45 H 3.272452 1.087350 2.157230 2.846455 4.213102 46 H 6.183638 4.175022 2.772078 2.157865 1.088362 47 H 6.752552 4.686169 3.498513 2.163464 1.088353 48 H 5.818369 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258272 6.734839 27 C 4.828129 7.187936 6.530316 10.534419 7.363129 28 C 6.071583 8.466926 7.874923 11.877301 8.739328 29 C 6.522917 8.911644 8.507867 12.898902 9.517926 30 C 5.829158 8.135075 7.910537 12.682323 9.047119 31 C 4.500093 6.782020 6.560215 11.426448 7.714710 32 H 7.059194 8.501327 7.732657 10.104562 8.038593 33 H 5.474150 7.182684 7.017642 11.440400 8.010778 34 H 2.470422 4.214253 3.203604 7.088305 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032638 2.677028 4.580286 2.144395 41 H 4.847978 7.102676 6.268747 9.801511 6.920586 42 H 7.580111 9.971406 9.579876 13.921223 10.586381 43 H 6.474587 8.684632 8.601609 13.555094 9.809002 44 H 3.044622 4.662567 4.599602 9.535406 5.744015 45 H 2.631753 3.929852 3.455193 7.854322 4.314517 46 H 2.745162 4.782406 4.140501 8.473161 5.014430 47 H 2.699094 4.526496 4.395808 9.382237 5.560880 48 H 3.427876 5.713613 5.374984 10.150581 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015552 9.053897 8.999617 7.885093 6.674489 27 C 8.706692 9.619035 9.369459 8.139124 7.046832 28 C 10.083678 11.000520 10.733009 9.484333 8.412926 29 C 10.820420 11.834015 11.694288 10.505169 9.356468 30 C 10.279632 11.387083 11.407701 10.316552 9.085714 31 C 8.923642 10.050478 10.126513 9.085004 7.826022 32 H 8.965864 9.529537 9.243814 8.345735 7.704923 33 H 8.978219 10.028550 10.214728 9.380370 8.252619 34 H 5.149311 6.027681 5.844191 4.703424 3.517934 35 H 6.802467 8.064202 8.377844 7.511499 6.139667 36 H 2.909843 4.235142 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286482 9.087165 8.705456 7.418703 6.423834 42 H 11.894981 12.899916 12.734425 11.525898 10.396911 43 H 10.990496 12.148158 12.253544 11.212357 9.951684 44 H 6.707962 7.877698 8.206640 7.445504 6.197675 45 H 5.310477 6.355990 6.568115 5.796656 4.630885 46 H 6.362758 7.338493 7.212664 6.061762 4.842053 47 H 6.749226 7.894681 8.044752 7.085150 5.784571 48 H 7.780714 8.868347 8.852777 7.736760 6.467214 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138727 5.137739 5.713009 6.259784 6.255349 33 H 3.393799 4.307349 4.736982 4.448365 3.557900 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234999 8.256616 9.528873 9.938512 9.113512 37 H 8.326257 9.154280 10.513634 11.135762 10.472777 38 H 10.034523 10.646489 12.028883 12.830316 12.335244 39 H 8.101093 8.172867 9.469762 10.584737 10.536164 40 H 5.845673 6.097732 7.445940 8.444763 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176196 5.236975 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451766 46 H 3.360043 3.611743 4.716636 5.485264 5.324353 47 H 3.995958 4.611080 5.522627 5.913002 5.448146 48 H 2.664146 3.038888 3.795301 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717725 0.000000 33 H 2.931962 4.152748 0.000000 34 H 4.416208 5.388159 5.246171 0.000000 35 H 2.804243 7.004617 4.399274 3.488799 0.000000 36 H 7.763653 9.348748 8.016769 5.250626 5.199769 37 H 9.098700 9.414706 9.050802 5.696867 6.828819 38 H 10.984093 10.350872 10.832940 7.057693 8.936627 39 H 9.377370 8.349980 9.752837 4.963944 8.038070 40 H 7.067283 7.169642 7.724668 2.691056 5.585015 41 H 3.358320 5.064676 5.006623 3.154341 4.414025 42 H 3.376735 6.943377 5.222132 6.904327 5.947148 43 H 2.129379 6.934078 3.785008 6.532446 4.530451 44 H 2.971939 5.153367 2.541331 3.533705 2.451205 45 H 4.131000 4.682240 3.705226 2.395407 3.255559 46 H 4.353278 7.438480 6.391916 2.552965 3.054030 47 H 4.500954 8.579702 6.691639 3.837358 2.508586 48 H 3.199575 7.595316 5.774886 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844844 10.138317 7.348472 5.422736 42 H 10.993715 12.213766 13.900990 11.566754 9.466284 43 H 9.610308 11.099075 13.062640 11.485723 9.182436 44 H 5.522588 6.719457 8.685136 7.983099 5.777166 45 H 4.826482 5.503120 7.206583 6.318449 4.272200 46 H 5.800022 6.802175 8.358552 6.287359 3.970864 47 H 5.429665 6.936632 8.818348 7.499777 5.133108 48 H 6.718199 8.072415 9.857038 7.990550 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246440 4.715539 0.000000 45 H 4.478311 7.181639 6.118505 1.767090 0.000000 46 H 3.371527 6.436931 6.187932 4.651629 4.331891 47 H 4.720231 6.816445 6.074747 4.766732 4.906393 48 H 3.315815 5.104015 4.705301 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469733123 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071212884 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 -0.000017 0.000020 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3135 1777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000074 0.000005724 0.000002228 2 9 0.000002872 0.000004323 0.000002024 3 9 -0.000002769 -0.000002405 -0.000001256 4 8 -0.000001060 -0.000001395 -0.000000546 5 7 0.000004510 -0.000001394 0.000000187 6 7 0.000004660 -0.000003695 -0.000000823 7 7 0.000007457 -0.000003165 -0.000000254 8 7 -0.000001481 0.000001270 0.000000347 9 7 -0.000003644 -0.000007468 -0.000003350 10 6 0.000006222 -0.000004588 -0.000001108 11 6 0.000006527 -0.000000922 0.000000268 12 6 0.000003118 0.000000571 0.000000601 13 6 0.000000244 0.000000948 0.000000371 14 6 -0.000001064 0.000003191 0.000001081 15 6 -0.000004067 0.000003363 0.000000816 16 6 -0.000000910 0.000003085 0.000001126 17 6 -0.000000169 0.000004053 0.000001557 18 6 -0.000001140 0.000001653 0.000000496 19 6 -0.000003202 -0.000005907 -0.000002612 20 6 -0.000001657 -0.000000204 -0.000000314 21 6 -0.000000820 -0.000000057 -0.000000125 22 6 -0.000001405 -0.000001829 -0.000000912 23 6 -0.000002705 -0.000003967 -0.000001861 24 6 -0.000003519 -0.000004205 -0.000002117 25 6 -0.000002886 -0.000002382 -0.000001242 26 6 0.000000145 0.000000855 0.000000317 27 6 -0.000001256 -0.000000874 -0.000000473 28 6 -0.000001395 -0.000000695 -0.000000544 29 6 -0.000000045 0.000001011 0.000000417 30 6 0.000001377 0.000002712 0.000001263 31 6 0.000001489 0.000002583 0.000001089 32 1 0.000006567 -0.000006700 -0.000001761 33 1 0.000006865 0.000000901 0.000001184 34 1 -0.000001324 -0.000001130 -0.000000696 35 1 -0.000000122 0.000004762 0.000001830 36 1 0.000000136 0.000004846 0.000001900 37 1 0.000000157 0.000001600 0.000000638 38 1 -0.000000775 -0.000001697 -0.000000757 39 1 -0.000004426 -0.000005870 -0.000002801 40 1 -0.000003521 -0.000002549 -0.000001391 41 1 -0.000002294 -0.000002250 -0.000001130 42 1 -0.000000178 0.000001046 0.000000400 43 1 0.000002406 0.000004166 0.000001901 44 1 0.000004125 0.000002326 0.000001429 45 1 0.000003167 0.000000038 0.000000379 46 1 -0.000005062 0.000001780 0.000000062 47 1 -0.000004995 0.000005052 0.000001340 48 1 -0.000004226 0.000003486 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000042 Search for a local minimum. Step number 92 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 92 DE= 4.59D-11 DEPred=-1.82D-11 R=-2.52D+00 Trust test=-2.52D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00217 0.00232 0.00284 0.00351 0.00694 Eigenvalues --- 0.00843 0.01136 0.01352 0.01687 0.01768 Eigenvalues --- 0.01825 0.01893 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02290 Eigenvalues --- 0.02301 0.02312 0.02317 0.02328 0.02544 Eigenvalues --- 0.02598 0.02677 0.03586 0.03841 0.04729 Eigenvalues --- 0.04839 0.04979 0.05381 0.05452 0.05595 Eigenvalues --- 0.05697 0.05939 0.05978 0.06546 0.06953 Eigenvalues --- 0.07541 0.08292 0.08471 0.09609 0.12747 Eigenvalues --- 0.14832 0.15537 0.15811 0.15898 0.15986 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16026 0.16078 0.16175 0.16482 0.17138 Eigenvalues --- 0.19249 0.19502 0.20916 0.22053 0.22268 Eigenvalues --- 0.22819 0.22890 0.23137 0.23623 0.24053 Eigenvalues --- 0.24293 0.24667 0.24957 0.25006 0.25076 Eigenvalues --- 0.25280 0.25661 0.25829 0.26484 0.26561 Eigenvalues --- 0.29483 0.30032 0.30538 0.31320 0.32580 Eigenvalues --- 0.33743 0.34168 0.34846 0.34946 0.34994 Eigenvalues --- 0.35057 0.35131 0.35377 0.35847 0.35950 Eigenvalues --- 0.35989 0.36009 0.36046 0.36064 0.36177 Eigenvalues --- 0.36412 0.36495 0.36634 0.37316 0.38553 Eigenvalues --- 0.39246 0.40358 0.41532 0.42449 0.42925 Eigenvalues --- 0.43228 0.43886 0.46121 0.46275 0.46958 Eigenvalues --- 0.47068 0.47336 0.47633 0.48017 0.48345 Eigenvalues --- 0.48845 0.49500 0.50732 0.52236 0.52798 Eigenvalues --- 0.53526 0.53787 0.54565 0.55829 0.60187 Eigenvalues --- 0.63634 0.67497 1.29124 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-4.92692099D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.17018576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005289 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000290 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-3.382763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103207 6.706967 2 9 0 -1.697979 11.030847 3.033308 3 9 0 2.321154 9.169687 -0.074233 4 8 0 1.177311 8.315315 4.492346 5 7 0 1.079635 11.286673 4.980773 6 7 0 2.365433 11.070333 5.325531 7 7 0 2.158575 13.025059 4.211881 8 7 0 -0.480506 7.326295 6.511771 9 7 0 3.577037 4.014988 12.028586 10 6 0 2.968295 12.140098 4.844137 11 6 0 0.977253 12.448359 4.315562 12 6 0 0.046904 10.313807 5.240853 13 6 0 0.063481 9.133612 4.239505 14 6 0 -1.258128 8.319256 4.395880 15 6 0 -1.262492 7.089578 3.487095 16 6 0 -1.427896 7.895380 5.824323 17 6 0 -2.170516 7.374882 8.072299 18 6 0 -0.877199 7.027849 7.795477 19 6 0 2.820721 4.525137 11.313065 20 6 0 0.069102 6.385313 8.712487 21 6 0 -0.209347 6.270769 10.078598 22 6 0 0.686385 5.659858 10.934076 23 6 0 1.889803 5.153192 10.432553 24 6 0 2.181343 5.264798 9.070372 25 6 0 1.275684 5.875451 8.223206 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221339 9.171611 1.995014 28 6 0 1.317709 9.627944 0.693632 29 6 0 0.424065 10.533386 0.153379 30 6 0 -0.604304 11.000350 0.960176 31 6 0 -0.697947 10.542405 2.259037 32 1 0 4.028987 12.289455 4.960320 33 1 0 0.037492 12.824257 3.946777 34 1 0 0.991859 7.854075 5.328294 35 1 0 -2.085135 8.975072 4.125305 36 1 0 -2.727342 7.232259 8.982031 37 1 0 -1.127534 6.672587 10.482525 38 1 0 0.464524 5.577985 11.988020 39 1 0 3.110632 4.872232 8.683961 40 1 0 1.494863 5.956629 7.169159 41 1 0 1.937682 8.464732 2.381708 42 1 0 0.534556 10.864825 -0.868154 43 1 0 -1.328851 11.713563 0.596327 44 1 0 -0.907566 10.831523 5.209436 45 1 0 0.199123 9.921043 6.243299 46 1 0 -0.412069 6.452171 3.721671 47 1 0 -2.178019 6.518109 3.627607 48 1 0 -1.197655 7.387403 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382584 3.401942 5.619260 3.012817 0.000000 6 N 6.201945 4.665529 5.724671 3.113833 1.348680 7 N 7.487679 4.498769 5.767243 4.819048 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523560 9 N 9.328373 12.568337 13.214628 9.002578 10.430057 10 C 7.364357 5.126758 5.782084 4.237965 2.077026 11 C 6.297003 3.287915 5.641459 4.141658 1.342573 12 C 3.966822 2.903794 5.893332 2.414964 1.442444 13 C 3.993444 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752985 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243461 9.474303 4.990834 5.951733 18 C 2.538386 6.275024 8.760666 4.097469 5.467114 19 C 8.171588 11.458503 12.308207 7.974237 9.425904 20 C 3.975442 7.546962 9.488463 4.771020 6.242612 21 C 4.688198 8.631945 10.857585 6.108126 7.266952 22 C 6.059624 9.846565 11.669372 6.984866 8.201067 23 C 6.749035 10.107811 11.256592 6.767033 8.246082 24 C 6.283985 9.205574 9.944421 5.592142 7.362171 25 C 4.971894 7.896570 8.988464 4.458916 6.311349 26 C 5.204105 2.363733 3.615437 2.349629 2.869895 27 C 6.352217 3.613478 2.343370 2.640426 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603003 29 C 7.740919 3.611721 2.347430 4.930908 4.929599 30 C 6.833820 2.344127 3.602726 4.781191 4.368390 31 C 5.531199 1.355778 4.055055 3.669359 3.334904 32 H 8.283840 6.172164 6.164119 4.913740 3.115231 33 H 6.208942 2.657556 5.894024 4.682669 2.125882 34 H 4.138772 4.753321 5.717093 0.972596 3.451261 35 H 2.844879 2.359779 6.090105 3.348664 4.011371 36 H 2.442370 7.132753 10.547836 6.047859 6.851380 37 H 4.410474 8.649316 11.383062 6.625188 7.512035 38 H 6.753046 10.704998 12.721845 8.011627 9.059194 39 H 7.106784 9.642674 9.787613 5.758662 7.680078 40 H 4.915169 7.283350 7.967008 3.581838 5.776748 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889399 43 H 7.269883 2.557583 4.499277 5.745250 5.020599 44 H 3.696806 2.323794 6.411201 3.345480 2.051443 45 H 3.624922 3.890335 6.706620 2.569251 2.057721 46 H 4.223806 4.805380 5.409647 2.567367 5.213725 47 H 3.538358 4.576946 6.401332 3.903327 5.931490 48 H 4.648445 3.724850 4.678739 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688061 0.000000 9 N 9.806978 12.012256 7.606816 0.000000 10 C 1.318931 1.355931 6.152067 10.862977 0.000000 11 C 2.201372 1.318656 5.760550 11.720553 2.082946 12 C 2.440303 3.587315 3.289167 9.910109 3.468032 13 C 3.198331 4.419676 2.953898 9.960681 4.224036 14 C 4.643583 5.818272 2.463263 10.008184 5.715104 15 C 5.691054 6.889045 3.133083 10.287430 6.726728 16 C 4.971766 6.463462 1.301534 8.865646 6.189094 17 C 6.463430 8.097429 2.300813 7.744383 7.715937 18 C 5.740816 7.617389 1.376348 6.843739 7.045092 19 C 8.882423 11.095671 6.465060 1.159412 9.992819 20 C 6.220452 8.289004 2.455742 5.377784 7.515783 21 C 7.228897 9.254505 3.729600 4.819513 8.482099 22 C 7.971713 10.079754 4.867795 3.501345 9.180848 23 C 7.830738 10.036697 5.070826 2.586424 9.011681 24 C 6.911003 9.155714 4.228669 3.501574 8.108644 25 C 6.047385 8.245430 2.849238 4.820629 7.316340 26 C 3.621388 4.165714 4.409970 11.310405 4.258633 27 C 4.000805 4.543344 5.167452 11.524437 4.470042 28 C 4.963133 4.962411 6.510139 12.848774 5.124650 29 C 5.550529 5.068372 7.178637 13.908676 5.572956 30 C 5.280204 4.722979 6.658395 13.740036 5.398855 31 C 4.366508 4.258742 5.336328 12.503070 4.762005 32 H 2.094528 2.144695 6.882985 10.891806 1.077439 33 H 3.224364 2.146997 6.088933 12.467848 3.140531 34 H 3.497288 5.417257 1.961385 8.143442 4.744544 35 H 5.063420 5.866768 3.314894 10.914416 6.005936 36 H 7.350997 8.954499 3.340553 7.705682 8.581918 37 H 7.624669 9.511750 4.075888 5.620154 8.857816 38 H 8.841273 10.899406 5.825716 3.483151 10.018246 39 H 7.088782 9.347433 4.861801 3.484094 8.221094 40 H 5.505163 7.690820 2.492033 5.632002 6.768457 41 H 3.954518 4.918832 4.919461 10.749417 4.542470 42 H 6.461894 5.754199 8.247112 14.916530 6.338744 43 H 6.035466 5.191762 7.413521 14.629844 6.057333 44 H 3.283753 3.899736 3.763653 10.633796 4.107080 45 H 2.618408 4.195357 2.695680 8.930920 3.814468 46 H 5.622659 7.074699 2.924626 9.531929 6.711132 47 H 6.651966 7.841417 3.442836 10.486311 7.718242 48 H 5.879934 6.795550 4.132806 11.228142 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866800 3.896901 2.549980 1.529057 0.000000 16 C 5.365698 2.892103 2.503811 1.499647 2.477763 17 C 7.054197 4.644493 4.772231 3.903890 4.682949 18 C 6.703039 4.263518 4.238402 3.656515 4.326017 19 C 10.730372 8.835978 8.881197 8.881430 9.192105 20 C 7.544417 5.242690 5.249833 4.912716 5.438186 21 C 8.531309 6.309960 6.508864 6.131030 6.725138 22 C 9.485414 7.381122 7.567844 7.321307 7.829416 23 C 9.563984 7.548640 7.585054 7.508319 7.869304 24 C 8.698368 6.686817 6.541432 6.558243 6.809023 25 C 7.652572 5.486650 5.287241 5.200078 5.508828 26 C 3.289611 2.527682 1.516853 2.516190 3.004268 27 C 4.022636 3.635847 2.525830 3.555055 3.567993 28 C 4.603154 4.771014 3.793503 4.696193 4.572107 29 C 4.614856 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406791 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118999 6.635861 7.563653 33 H 1.077243 2.824373 3.702327 4.709072 5.898119 34 H 4.704602 2.636449 1.919521 2.479562 3.009413 35 H 4.634452 2.753589 2.157482 1.089609 2.153866 36 H 7.918817 5.584692 5.821974 4.936895 5.688626 37 H 8.707532 6.489446 6.815458 6.306808 7.009147 38 H 10.311719 8.253888 8.534800 8.253647 8.805296 39 H 9.001773 7.131070 6.870057 7.025360 7.144807 40 H 7.110098 4.979954 4.552466 4.566404 4.737529 41 H 4.531169 3.894718 2.722396 3.780377 3.654318 42 H 5.438242 6.153162 5.413612 6.115855 6.037388 43 H 4.437426 5.042187 4.676268 5.095382 5.453639 44 H 2.639264 1.086292 2.183255 2.663879 4.134560 45 H 3.272458 1.087350 2.157228 2.846447 4.213095 46 H 6.183623 4.175021 2.772080 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818357 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828127 7.187928 6.530310 10.534411 7.363121 28 C 6.071582 8.466919 7.874916 11.877291 8.739320 29 C 6.522916 8.911638 8.507863 12.898899 9.517922 30 C 5.829157 8.135068 7.910536 12.682330 9.047120 31 C 4.500093 6.782012 6.560214 11.426459 7.714714 32 H 7.059176 8.501252 7.732611 10.104548 8.038553 33 H 5.474154 7.182682 7.017656 11.440452 8.010805 34 H 2.470418 4.214239 3.203595 7.088304 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934292 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144394 41 H 4.847976 7.102668 6.268739 9.801495 6.920574 42 H 7.580110 9.971400 9.579872 13.921218 10.586377 43 H 6.474587 8.684625 8.601608 13.555106 9.809005 44 H 3.044629 4.662552 4.599616 9.535455 5.744043 45 H 2.631738 3.929806 3.455185 7.854369 4.314532 46 H 2.745160 4.782416 4.140489 8.473114 5.014404 47 H 2.699096 4.526522 4.395806 9.382196 5.560863 48 H 3.427877 5.713625 5.374978 10.150544 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053883 8.999619 7.885112 6.674509 27 C 8.706669 9.619013 9.369451 8.139133 7.046843 28 C 10.083655 11.000498 10.732999 9.484338 8.412933 29 C 10.820401 11.833998 11.694285 10.505180 9.356480 30 C 10.279618 11.387072 11.407706 10.316572 9.085733 31 C 8.923629 10.050470 10.126522 9.085028 7.826046 32 H 8.965758 9.529443 9.243792 8.345784 7.704968 33 H 8.978216 10.028560 10.214773 9.380445 8.252688 34 H 5.149286 6.027661 5.844189 4.703443 3.517958 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267311 5.289035 4.294294 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286455 9.087137 8.705441 7.418704 6.423840 42 H 11.894962 12.899898 12.734419 11.525906 10.396920 43 H 10.990485 12.148151 12.253553 11.212380 9.951705 44 H 6.707960 7.877709 8.206684 7.445576 6.197744 45 H 5.310449 6.355982 6.568155 5.796736 4.630964 46 H 6.362746 7.338471 7.212621 6.061703 4.841997 47 H 6.749232 7.894675 8.044717 7.085090 5.784514 48 H 7.780707 8.868332 8.852745 7.736716 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138769 5.137790 5.713081 6.259866 6.255424 33 H 3.393751 4.307284 4.736911 4.448302 3.557854 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949810 4.038893 36 H 7.234988 8.256608 9.528866 9.938506 9.113504 37 H 8.326223 9.154243 10.513599 11.135730 10.472748 38 H 10.034499 10.646459 12.028852 12.830291 12.335225 39 H 8.101127 8.172888 9.469780 10.584760 10.536197 40 H 5.845713 6.097762 7.445964 8.444790 8.270254 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263412 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360046 3.611747 4.716638 5.485266 5.324353 47 H 3.995958 4.611081 5.522626 5.912999 5.448143 48 H 2.664145 3.038887 3.795299 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717781 0.000000 33 H 2.931925 4.152748 0.000000 34 H 4.416209 5.388148 5.246152 0.000000 35 H 2.804243 7.004632 4.399277 3.488798 0.000000 36 H 7.763643 9.348656 8.016765 5.250610 5.199771 37 H 9.098670 9.414545 9.050764 5.696828 6.828813 38 H 10.984076 10.350738 10.832931 7.057664 8.936624 39 H 9.377409 8.350094 9.752938 4.963980 8.038075 40 H 7.067323 7.169758 7.724765 2.691115 5.585019 41 H 3.358320 5.064711 5.006558 3.154338 4.414027 42 H 3.376735 6.943467 5.222069 6.904325 5.947149 43 H 2.129379 6.934156 3.784977 6.532446 4.530450 44 H 2.971933 5.153366 2.541345 3.533715 2.451208 45 H 4.131001 4.682228 3.705238 2.395416 3.255549 46 H 4.353279 7.438488 6.391890 2.552956 3.054030 47 H 4.500951 8.579713 6.691626 3.837352 2.508585 48 H 3.199573 7.595342 5.774856 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263648 0.000000 38 H 4.686214 2.449351 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466020 0.000000 41 H 8.175922 8.844805 10.138281 7.348488 5.422763 42 H 10.993710 12.213735 13.900964 11.566774 9.466308 43 H 9.610301 11.099049 13.062625 11.485759 9.182471 44 H 5.522567 6.719420 8.685130 7.983194 5.777263 45 H 4.826429 5.503047 7.206554 6.318561 4.272322 46 H 5.800036 6.802178 8.358538 6.287286 3.970784 47 H 5.429698 6.936662 8.818354 7.499697 5.133022 48 H 6.718216 8.072420 9.857029 7.990493 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715533 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371533 6.436933 6.187932 4.651633 4.331886 47 H 4.720234 6.816442 6.074742 4.766736 4.906385 48 H 3.315815 5.104013 4.705298 4.427657 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469005861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070485658 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000005 0.000021 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 3.14D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 5 cycles NFock= 5 Conv=0.25D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000141 0.000005636 0.000002192 2 9 0.000002940 0.000004277 0.000001972 3 9 -0.000002665 -0.000002459 -0.000001318 4 8 -0.000000923 -0.000001274 -0.000000763 5 7 0.000004893 -0.000001156 0.000000059 6 7 0.000004605 -0.000003804 -0.000000885 7 7 0.000007436 -0.000003043 -0.000000264 8 7 -0.000001474 0.000001253 0.000000288 9 7 -0.000003596 -0.000007490 -0.000003272 10 6 0.000006153 -0.000004658 -0.000001071 11 6 0.000006321 -0.000001082 0.000000459 12 6 0.000003134 0.000000585 0.000000631 13 6 0.000000102 0.000000691 0.000000291 14 6 -0.000001046 0.000003282 0.000001084 15 6 -0.000004095 0.000003372 0.000000786 16 6 -0.000000956 0.000003221 0.000001138 17 6 -0.000000273 0.000004001 0.000001496 18 6 -0.000001074 0.000001745 0.000000609 19 6 -0.000003337 -0.000005782 -0.000002805 20 6 -0.000001636 -0.000000250 -0.000000342 21 6 -0.000000872 -0.000000043 -0.000000071 22 6 -0.000001356 -0.000001921 -0.000000890 23 6 -0.000002630 -0.000004031 -0.000001834 24 6 -0.000003390 -0.000004235 -0.000001960 25 6 -0.000002923 -0.000002339 -0.000001271 26 6 0.000000158 0.000000865 0.000000366 27 6 -0.000001281 -0.000000864 -0.000000435 28 6 -0.000001437 -0.000000690 -0.000000399 29 6 -0.000000020 0.000001006 0.000000354 30 6 0.000001332 0.000002757 0.000001277 31 6 0.000001406 0.000002645 0.000001199 32 1 0.000006596 -0.000006718 -0.000001787 33 1 0.000006867 0.000000936 0.000001195 34 1 -0.000001380 -0.000001271 -0.000000525 35 1 -0.000000105 0.000004752 0.000001820 36 1 0.000000103 0.000004891 0.000001881 37 1 0.000000161 0.000001526 0.000000624 38 1 -0.000000804 -0.000001701 -0.000000770 39 1 -0.000004454 -0.000005826 -0.000002806 40 1 -0.000003493 -0.000002523 -0.000001413 41 1 -0.000002305 -0.000002273 -0.000001166 42 1 -0.000000194 0.000001062 0.000000376 43 1 0.000002431 0.000004157 0.000001893 44 1 0.000004087 0.000002355 0.000001394 45 1 0.000003122 0.000000103 0.000000414 46 1 -0.000005029 0.000001764 0.000000077 47 1 -0.000004984 0.000005048 0.000001339 48 1 -0.000004254 0.000003503 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007490 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000146 RMS 0.000000033 Search for a local minimum. Step number 93 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 93 DE= -2.91D-11 DEPred=-3.38D-11 R= 8.60D-01 Trust test= 8.60D-01 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00234 0.00306 0.00346 0.00691 Eigenvalues --- 0.00846 0.01139 0.01360 0.01687 0.01769 Eigenvalues --- 0.01828 0.01897 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02301 0.02312 0.02317 0.02328 0.02556 Eigenvalues --- 0.02598 0.02680 0.03586 0.03862 0.04732 Eigenvalues --- 0.04839 0.04980 0.05383 0.05454 0.05595 Eigenvalues --- 0.05697 0.05956 0.05977 0.06553 0.06996 Eigenvalues --- 0.07554 0.08323 0.08485 0.09608 0.12761 Eigenvalues --- 0.14863 0.15575 0.15843 0.15897 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16015 Eigenvalues --- 0.16026 0.16080 0.16175 0.16501 0.17141 Eigenvalues --- 0.19261 0.19501 0.20925 0.22053 0.22261 Eigenvalues --- 0.22843 0.22895 0.23150 0.23628 0.24048 Eigenvalues --- 0.24292 0.24672 0.24955 0.25007 0.25071 Eigenvalues --- 0.25279 0.25651 0.25846 0.26503 0.26593 Eigenvalues --- 0.29537 0.30036 0.30549 0.31342 0.32586 Eigenvalues --- 0.33755 0.34146 0.34858 0.34952 0.34995 Eigenvalues --- 0.35062 0.35135 0.35379 0.35849 0.35950 Eigenvalues --- 0.35988 0.36008 0.36044 0.36068 0.36181 Eigenvalues --- 0.36412 0.36495 0.36632 0.37319 0.38546 Eigenvalues --- 0.39266 0.40356 0.41547 0.42446 0.42932 Eigenvalues --- 0.43253 0.43894 0.46125 0.46273 0.46973 Eigenvalues --- 0.47095 0.47335 0.47636 0.48017 0.48357 Eigenvalues --- 0.48845 0.49515 0.50738 0.52242 0.52803 Eigenvalues --- 0.53566 0.53812 0.54569 0.55825 0.60193 Eigenvalues --- 0.63644 0.67451 1.29147 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.13654847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.63388 0.36612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 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0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 -0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 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=-1.134090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103193 6.706963 2 9 0 -1.697970 11.030855 3.033317 3 9 0 2.321144 9.169679 -0.074239 4 8 0 1.177309 8.315305 4.492341 5 7 0 1.079646 11.286667 4.980769 6 7 0 2.365448 11.070319 5.325506 7 7 0 2.158580 13.025057 4.211878 8 7 0 -0.480507 7.326298 6.511774 9 7 0 3.577042 4.015010 12.028596 10 6 0 2.968306 12.140087 4.844113 11 6 0 0.977257 12.448359 4.315570 12 6 0 0.046915 10.313802 5.240855 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258129 8.319259 4.395881 15 6 0 -1.262503 7.089584 3.487093 16 6 0 -1.427897 7.895380 5.824324 17 6 0 -2.170524 7.374867 8.072295 18 6 0 -0.877202 7.027844 7.795477 19 6 0 2.820724 4.525154 11.313073 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209364 6.270743 10.078595 22 6 0 0.686370 5.659837 10.934075 23 6 0 1.889804 5.153202 10.432559 24 6 0 2.181358 5.264833 9.070383 25 6 0 1.275697 5.875481 8.223215 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221334 9.171605 1.995011 28 6 0 1.317703 9.627940 0.693630 29 6 0 0.424064 10.533389 0.153381 30 6 0 -0.604300 11.000358 0.960182 31 6 0 -0.697943 10.542410 2.259042 32 1 0 4.029000 12.289439 4.960282 33 1 0 0.037492 12.824264 3.946803 34 1 0 0.991857 7.854066 5.328289 35 1 0 -2.085134 8.975080 4.125310 36 1 0 -2.727352 7.232239 8.982024 37 1 0 -1.127565 6.672535 10.482517 38 1 0 0.464497 5.577944 11.988014 39 1 0 3.110660 4.872292 8.683978 40 1 0 1.494888 5.956678 7.169172 41 1 0 1.937674 8.464721 2.381701 42 1 0 0.534553 10.864830 -0.868152 43 1 0 -1.328845 11.713576 0.596336 44 1 0 -0.907554 10.831520 5.209445 45 1 0 0.199140 9.921036 6.243299 46 1 0 -0.412082 6.452173 3.721664 47 1 0 -2.178032 6.518117 3.627609 48 1 0 -1.197670 7.387410 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382601 3.401935 5.619258 3.012821 0.000000 6 N 6.201968 4.665517 5.724652 3.113831 1.348680 7 N 7.487694 4.498757 5.767249 4.819057 2.185702 8 N 2.551101 5.225478 7.390728 2.793671 4.523557 9 N 9.328374 12.568329 13.214633 9.002577 10.430046 10 C 7.364377 5.126744 5.782070 4.237968 2.077026 11 C 6.297014 3.287907 5.641472 4.141667 1.342573 12 C 3.966838 2.903793 5.893332 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752975 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301184 17 C 1.711870 6.243465 9.474304 4.990839 5.951748 18 C 2.538386 6.275024 8.760668 4.097472 5.467120 19 C 8.171588 11.458495 12.308212 7.974237 9.425895 20 C 3.975442 7.546960 9.488466 4.771022 6.242613 21 C 4.688198 8.631950 10.857594 6.108136 7.266971 22 C 6.059624 9.846567 11.669381 6.984874 8.201081 23 C 6.749036 10.107805 11.256596 6.767033 8.246075 24 C 6.283987 9.205561 9.944419 5.592134 7.362146 25 C 4.971895 7.896558 8.988462 4.458906 6.311325 26 C 5.204109 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603000 29 C 7.740921 3.611721 2.347430 4.930907 4.929593 30 C 6.833825 2.344127 3.602726 4.781191 4.368383 31 C 5.531204 1.355778 4.055056 3.669359 3.334897 32 H 8.283864 6.172148 6.164096 4.913742 3.115231 33 H 6.208948 2.657555 5.894051 4.682682 2.125883 34 H 4.138776 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132757 10.547838 6.047864 6.851398 37 H 4.410474 8.649330 11.383076 6.625205 7.512072 38 H 6.753045 10.705005 12.721858 8.011640 9.059217 39 H 7.106785 9.642655 9.787607 5.758646 7.680038 40 H 4.915172 7.283331 7.966999 3.581815 5.776704 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889393 43 H 7.269888 2.557583 4.499277 5.745250 5.020590 44 H 3.696819 2.323796 6.411204 3.345480 2.051443 45 H 3.624944 3.890335 6.706618 2.569250 2.057722 46 H 4.223798 4.805379 5.409644 2.567366 5.213725 47 H 3.538341 4.576948 6.401332 3.903326 5.931490 48 H 4.648435 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688060 0.000000 9 N 9.806976 12.012247 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862975 0.000000 11 C 2.201372 1.318656 5.760546 11.720539 2.082946 12 C 2.440303 3.587315 3.289162 9.910096 3.468032 13 C 3.198326 4.419679 2.953896 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889046 3.133088 10.287442 6.726725 16 C 4.971773 6.463465 1.301534 8.865646 6.189099 17 C 6.463455 8.097444 2.300813 7.744383 7.715960 18 C 5.740831 7.617395 1.376349 6.843739 7.045105 19 C 8.882423 11.095664 6.465061 1.159412 9.992819 20 C 6.220463 8.289007 2.455742 5.377784 7.515794 21 C 7.228931 9.254528 3.729602 4.819513 8.482133 22 C 7.971742 10.079772 4.867796 3.501345 9.180877 23 C 7.830741 10.036694 5.070826 2.586424 9.011684 24 C 6.910981 9.155690 4.228669 3.501574 8.108622 25 C 6.047364 8.245407 2.849238 4.820629 7.316320 26 C 3.621374 4.165715 4.409969 11.310403 4.258623 27 C 4.000789 4.543349 5.167453 11.524438 4.470032 28 C 4.963114 4.962413 6.510139 12.848777 5.124635 29 C 5.550508 5.068367 7.178637 13.908676 5.572936 30 C 5.280185 4.722969 6.658394 13.740033 5.398835 31 C 4.366492 4.258735 5.336327 12.503065 4.761990 32 H 2.094528 2.144695 6.882990 10.891809 1.077439 33 H 3.224364 2.146997 6.088927 12.467829 3.140531 34 H 3.497291 5.417265 1.961385 8.143442 4.744549 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351027 8.954516 3.340553 7.705683 8.581946 37 H 7.624723 9.511793 4.075891 5.620153 8.857871 38 H 8.841314 10.899436 5.825718 3.483151 10.018289 39 H 7.088739 9.347391 4.861800 3.484095 8.221050 40 H 5.505116 7.690777 2.492031 5.632002 6.768412 41 H 3.954506 4.918842 4.919462 10.749421 4.542465 42 H 6.461873 5.754193 8.247112 14.916531 6.338723 43 H 6.035447 5.191748 7.413520 14.629839 6.057312 44 H 3.283754 3.899734 3.763643 10.633778 4.107080 45 H 2.618413 4.195357 2.695675 8.930903 3.814471 46 H 5.622656 7.074702 2.924635 9.531946 6.711131 47 H 6.651963 7.841418 3.442841 10.486325 7.718239 48 H 5.879927 6.795551 4.132812 11.228155 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644504 4.772236 3.903890 4.682943 18 C 6.703041 4.263520 4.238404 3.656516 4.326018 19 C 10.730359 8.835966 8.881194 8.881432 9.192116 20 C 7.544414 5.242686 5.249833 4.912717 5.438191 21 C 8.531323 6.309971 6.508872 6.131033 6.725139 22 C 9.485423 7.381127 7.567849 7.321310 7.829419 23 C 9.563975 7.548630 7.585052 7.508321 7.869314 24 C 8.698342 6.686794 6.541422 6.558243 6.809039 25 C 7.652548 5.486626 5.287230 5.200078 5.508843 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022647 3.635847 2.525830 3.555054 3.567992 28 C 4.603164 4.771013 3.793503 4.696193 4.572107 29 C 4.614862 5.106158 4.334260 5.072569 5.081136 30 C 3.982043 4.384017 3.832055 4.406791 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702336 4.709074 5.898126 34 H 4.704609 2.636448 1.919521 2.479562 3.009415 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918828 5.584705 5.821980 4.936895 5.688620 37 H 8.707563 6.489472 6.815473 6.306812 7.009143 38 H 10.311738 8.253901 8.534809 8.253650 8.805296 39 H 9.001733 7.131035 6.870040 7.025360 7.144826 40 H 7.110057 4.979915 4.552445 4.566403 4.737550 41 H 4.531184 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437422 5.042186 4.676268 5.095383 5.453639 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183627 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722788 10.258274 6.734839 27 C 4.828128 7.187930 6.530312 10.534413 7.363123 28 C 6.071582 8.466922 7.874918 11.877293 8.739322 29 C 6.522917 8.911641 8.507865 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682327 9.047120 31 C 4.500093 6.782015 6.560215 11.426455 7.714713 32 H 7.059182 8.501278 7.732628 10.104554 8.038568 33 H 5.474153 7.182684 7.017652 11.440435 8.010797 34 H 2.470419 4.214243 3.203598 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268741 9.801499 6.920577 42 H 7.580111 9.971402 9.579873 13.921218 10.586378 43 H 6.474587 8.684628 8.601609 13.555102 9.809004 44 H 3.044626 4.662558 4.599612 9.535439 5.744035 45 H 2.631743 3.929823 3.455189 7.854353 4.314528 46 H 2.745161 4.782412 4.140493 8.473130 5.014413 47 H 2.699095 4.526512 4.395805 9.382208 5.560867 48 H 3.427876 5.713621 5.374980 10.150557 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885104 6.674501 27 C 8.706677 9.619021 9.369452 8.139128 7.046837 28 C 10.083664 11.000506 10.733002 9.484334 8.412928 29 C 10.820409 11.834005 11.694285 10.505174 9.356474 30 C 10.279625 11.387077 11.407704 10.316564 9.085725 31 C 8.923635 10.050475 10.126519 9.085018 7.826036 32 H 8.965800 9.529481 9.243801 8.345765 7.704951 33 H 8.978221 10.028561 10.214759 9.380417 8.252663 34 H 5.149296 6.027669 5.844189 4.703435 3.517948 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286464 9.087147 8.705445 7.418701 6.423836 42 H 11.894970 12.899905 12.734421 11.525901 10.396915 43 H 10.990491 12.148155 12.253550 11.212371 9.951696 44 H 6.707964 7.877708 8.206670 7.445550 6.197719 45 H 5.310463 6.355988 6.568142 5.796707 4.630935 46 H 6.362749 7.338478 7.212636 6.061723 4.842017 47 H 6.749227 7.894674 8.044727 7.085110 5.784533 48 H 7.780709 8.868337 8.852756 7.736732 6.467188 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138755 5.137774 5.713058 6.259838 6.255398 33 H 3.393768 4.307307 4.736936 4.448325 3.557870 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256610 9.528868 9.938508 9.113507 37 H 8.326238 9.154258 10.513613 11.135744 10.472761 38 H 10.034509 10.646470 12.028864 12.830301 12.335234 39 H 8.101112 8.172878 9.469770 10.584749 10.536183 40 H 5.845696 6.097748 7.445952 8.444778 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360044 3.611743 4.716635 5.485263 5.324352 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717762 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388154 5.246159 0.000000 35 H 2.804243 7.004627 4.399276 3.488798 0.000000 36 H 7.763647 9.348688 8.016767 5.250615 5.199770 37 H 9.098684 9.414608 9.050784 5.696843 6.828817 38 H 10.984084 10.350791 10.832940 7.057675 8.936626 39 H 9.377393 8.350050 9.752900 4.963965 8.038072 40 H 7.067307 7.169712 7.724727 2.691091 5.585017 41 H 3.358320 5.064701 5.006581 3.154339 4.414026 42 H 3.376735 6.943437 5.222092 6.904325 5.947149 43 H 2.129379 6.934129 3.784988 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395414 3.255552 46 H 4.353278 7.438485 6.391898 2.552958 3.054030 47 H 4.500953 8.579710 6.691631 3.837352 2.508586 48 H 3.199574 7.595335 5.774866 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844820 10.138294 7.348479 5.422750 42 H 10.993712 12.213749 13.900974 11.566764 9.466296 43 H 9.610304 11.099062 13.062633 11.485744 9.182456 44 H 5.522575 6.719438 8.685136 7.983159 5.777226 45 H 4.826448 5.503079 7.206568 6.318519 4.272276 46 H 5.800031 6.802176 8.358541 6.287312 3.970813 47 H 5.429685 6.936648 8.818348 7.499725 5.133052 48 H 6.718209 8.072418 9.857031 7.990513 5.625111 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436930 6.187931 4.651631 4.331887 47 H 4.720232 6.816443 6.074744 4.766735 4.906387 48 H 3.315815 5.104013 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468815484 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070295278 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1631. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1631. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2991 2888. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000086 0.000005702 0.000002223 2 9 0.000002882 0.000004297 0.000002014 3 9 -0.000002763 -0.000002408 -0.000001249 4 8 -0.000001059 -0.000001344 -0.000000641 5 7 0.000004818 -0.000001272 0.000000094 6 7 0.000004618 -0.000003686 -0.000000857 7 7 0.000007419 -0.000003052 -0.000000314 8 7 -0.000001466 0.000001254 0.000000325 9 7 -0.000003688 -0.000007427 -0.000003369 10 6 0.000006200 -0.000004784 -0.000001020 11 6 0.000006379 -0.000000928 0.000000398 12 6 0.000003136 0.000000577 0.000000612 13 6 0.000000257 0.000000753 0.000000369 14 6 -0.000001140 0.000003167 0.000001076 15 6 -0.000004049 0.000003385 0.000000811 16 6 -0.000000866 0.000003146 0.000001145 17 6 -0.000000249 0.000004030 0.000001521 18 6 -0.000001091 0.000001717 0.000000500 19 6 -0.000003004 -0.000006038 -0.000002465 20 6 -0.000001621 -0.000000247 -0.000000285 21 6 -0.000000885 -0.000000006 -0.000000169 22 6 -0.000001517 -0.000001810 -0.000000851 23 6 -0.000002725 -0.000003951 -0.000001936 24 6 -0.000003432 -0.000004206 -0.000002196 25 6 -0.000002954 -0.000002346 -0.000001268 26 6 0.000000191 0.000000828 0.000000367 27 6 -0.000001222 -0.000000869 -0.000000532 28 6 -0.000001356 -0.000000741 -0.000000446 29 6 -0.000000050 0.000001013 0.000000392 30 6 0.000001378 0.000002749 0.000001178 31 6 0.000001382 0.000002673 0.000001187 32 1 0.000006592 -0.000006691 -0.000001779 33 1 0.000006851 0.000000895 0.000001168 34 1 -0.000001334 -0.000001174 -0.000000625 35 1 -0.000000126 0.000004773 0.000001817 36 1 0.000000124 0.000004861 0.000001883 37 1 0.000000178 0.000001571 0.000000630 38 1 -0.000000775 -0.000001704 -0.000000720 39 1 -0.000004427 -0.000005869 -0.000002790 40 1 -0.000003519 -0.000002540 -0.000001385 41 1 -0.000002306 -0.000002254 -0.000001152 42 1 -0.000000189 0.000001054 0.000000390 43 1 0.000002418 0.000004156 0.000001905 44 1 0.000004059 0.000002348 0.000001399 45 1 0.000003134 0.000000070 0.000000412 46 1 -0.000005051 0.000001769 0.000000069 47 1 -0.000004998 0.000005049 0.000001338 48 1 -0.000004241 0.000003507 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000031 Search for a local minimum. Step number 94 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 94 DE= -2.09D-11 DEPred=-1.13D-11 R= 1.84D+00 Trust test= 1.84D+00 RLast= 6.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00224 0.00233 0.00282 0.00344 0.00692 Eigenvalues --- 0.00844 0.01134 0.01354 0.01687 0.01767 Eigenvalues --- 0.01825 0.01893 0.01959 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02301 0.02312 0.02317 0.02328 0.02548 Eigenvalues --- 0.02598 0.02677 0.03586 0.03842 0.04731 Eigenvalues --- 0.04838 0.04977 0.05383 0.05452 0.05594 Eigenvalues --- 0.05697 0.05942 0.05981 0.06547 0.06959 Eigenvalues --- 0.07543 0.08302 0.08472 0.09607 0.12750 Eigenvalues --- 0.14844 0.15558 0.15822 0.15898 0.15987 Eigenvalues --- 0.16000 0.16002 0.16003 0.16007 0.16011 Eigenvalues --- 0.16026 0.16078 0.16175 0.16491 0.17142 Eigenvalues --- 0.19256 0.19493 0.20916 0.22052 0.22263 Eigenvalues --- 0.22829 0.22889 0.23138 0.23623 0.24053 Eigenvalues --- 0.24291 0.24670 0.24955 0.25006 0.25068 Eigenvalues --- 0.25278 0.25653 0.25833 0.26490 0.26564 Eigenvalues --- 0.29501 0.30032 0.30545 0.31327 0.32577 Eigenvalues --- 0.33739 0.34155 0.34849 0.34948 0.34994 Eigenvalues --- 0.35058 0.35131 0.35377 0.35848 0.35950 Eigenvalues --- 0.35989 0.36009 0.36046 0.36064 0.36179 Eigenvalues --- 0.36412 0.36495 0.36633 0.37319 0.38559 Eigenvalues --- 0.39232 0.40354 0.41556 0.42447 0.42924 Eigenvalues --- 0.43246 0.43897 0.46117 0.46263 0.46962 Eigenvalues --- 0.47083 0.47336 0.47635 0.48015 0.48345 Eigenvalues --- 0.48844 0.49506 0.50748 0.52229 0.52795 Eigenvalues --- 0.53540 0.53789 0.54562 0.55821 0.60191 Eigenvalues --- 0.63636 0.67472 1.29136 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-1.69414395D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.24333842D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002789 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-8.858225D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103213 6.706970 2 9 0 -1.697980 11.030843 3.033304 3 9 0 2.321162 9.169688 -0.074228 4 8 0 1.177312 8.315317 4.492349 5 7 0 1.079630 11.286677 4.980773 6 7 0 2.365429 11.070339 5.325530 7 7 0 2.158565 13.025066 4.211881 8 7 0 -0.480506 7.326293 6.511771 9 7 0 3.577036 4.014978 12.028581 10 6 0 2.968287 12.140107 4.844137 11 6 0 0.977244 12.448363 4.315562 12 6 0 0.046901 10.313808 5.240853 13 6 0 0.063481 9.133612 4.239506 14 6 0 -1.258126 8.319255 4.395880 15 6 0 -1.262488 7.089577 3.487096 16 6 0 -1.427895 7.895380 5.824323 17 6 0 -2.170513 7.374888 8.072302 18 6 0 -0.877197 7.027850 7.795478 19 6 0 2.820720 4.525129 11.313061 20 6 0 0.069103 6.385312 8.712487 21 6 0 -0.209340 6.270780 10.078600 22 6 0 0.686392 5.659867 10.934077 23 6 0 1.889802 5.153186 10.432551 24 6 0 2.181335 5.264781 9.070366 25 6 0 1.275677 5.875437 8.223202 26 6 0 0.192756 9.629655 2.811895 27 6 0 1.221342 9.171611 1.995017 28 6 0 1.317715 9.627944 0.693635 29 6 0 0.424070 10.533384 0.153380 30 6 0 -0.604301 11.000347 0.960174 31 6 0 -0.697946 10.542403 2.259035 32 1 0 4.028979 12.289466 4.960320 33 1 0 0.037482 12.824258 3.946778 34 1 0 0.991859 7.854076 5.328296 35 1 0 -2.085134 8.975070 4.125303 36 1 0 -2.727338 7.232269 8.982034 37 1 0 -1.127521 6.672609 10.482530 38 1 0 0.464536 5.578002 11.988023 39 1 0 3.110619 4.872204 8.683954 40 1 0 1.494851 5.956606 7.169153 41 1 0 1.937687 8.464735 2.381712 42 1 0 0.534562 10.864822 -0.868154 43 1 0 -1.328849 11.713558 0.596323 44 1 0 -0.907570 10.831522 5.209434 45 1 0 0.199120 9.921046 6.243299 46 1 0 -0.412064 6.452171 3.721672 47 1 0 -2.178015 6.518105 3.627609 48 1 0 -1.197652 7.387400 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849523 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647042 4.215471 4.784555 0.000000 5 N 5.382577 3.401941 5.619259 3.012818 0.000000 6 N 6.201940 4.665528 5.724668 3.113833 1.348680 7 N 7.487671 4.498768 5.767245 4.819051 2.185702 8 N 2.551101 5.225482 7.390726 2.793671 4.523563 9 N 9.328373 12.568340 13.214622 9.002577 10.430064 10 C 7.364350 5.126756 5.782082 4.237966 2.077026 11 C 6.296994 3.287914 5.641461 4.141660 1.342573 12 C 3.966816 2.903795 5.893332 2.414964 1.442444 13 C 3.993442 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066397 5.789335 2.437352 3.822669 15 C 3.752989 3.991135 5.463739 2.909571 5.033114 16 C 1.731166 4.206407 7.104379 2.955944 4.301180 17 C 1.711870 6.243460 9.474302 4.990832 5.951728 18 C 2.538386 6.275024 8.760664 4.097468 5.467114 19 C 8.171588 11.458505 12.308203 7.974236 9.425911 20 C 3.975442 7.546964 9.488461 4.771018 6.242614 21 C 4.688199 8.631944 10.857580 6.108121 7.266946 22 C 6.059624 9.846564 11.669366 6.984861 8.201065 23 C 6.749035 10.107813 11.256587 6.767031 8.246088 24 C 6.283985 9.205579 9.944419 5.592144 7.362184 25 C 4.971893 7.896575 8.988464 4.458919 6.311362 26 C 5.204103 2.363733 3.615437 2.349629 2.869895 27 C 6.352216 3.613479 2.343369 2.640425 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603002 29 C 7.740919 3.611721 2.347430 4.930908 4.929598 30 C 6.833820 2.344127 3.602726 4.781191 4.368389 31 C 5.531197 1.355778 4.055056 3.669359 3.334903 32 H 8.283834 6.172162 6.164116 4.913742 3.115231 33 H 6.208933 2.657556 5.894028 4.682671 2.125882 34 H 4.138769 4.753322 5.717092 0.972596 3.451264 35 H 2.844880 2.359778 6.090106 3.348665 4.011370 36 H 2.442370 7.132751 10.547836 6.047856 6.851374 37 H 4.410475 8.649312 11.383056 6.625180 7.512022 38 H 6.753047 10.704996 12.721838 8.011621 9.059186 39 H 7.106783 9.642681 9.787613 5.758668 7.680099 40 H 4.915168 7.283358 7.967011 3.581847 5.776770 41 H 6.501281 4.497506 2.583729 2.248395 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889398 43 H 7.269883 2.557583 4.499277 5.745250 5.020597 44 H 3.696798 2.323794 6.411201 3.345480 2.051443 45 H 3.624915 3.890335 6.706620 2.569251 2.057721 46 H 4.223810 4.805379 5.409647 2.567367 5.213725 47 H 3.538363 4.576946 6.401334 3.903327 5.931490 48 H 4.648448 3.724849 4.678742 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688064 0.000000 9 N 9.806988 12.012266 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862989 0.000000 11 C 2.201372 1.318656 5.760553 11.720561 2.082946 12 C 2.440303 3.587314 3.289170 9.910114 3.468032 13 C 3.198331 4.419678 2.953898 9.960681 4.224036 14 C 4.643583 5.818272 2.463263 10.008183 5.715104 15 C 5.691054 6.889046 3.133080 10.287425 6.726728 16 C 4.971767 6.463462 1.301534 8.865646 6.189094 17 C 6.463427 8.097424 2.300813 7.744383 7.715933 18 C 5.740817 7.617389 1.376348 6.843739 7.045092 19 C 8.882432 11.095681 6.465060 1.159412 9.992830 20 C 6.220456 8.289007 2.455741 5.377784 7.515788 21 C 7.228892 9.254499 3.729599 4.819513 8.482094 22 C 7.971711 10.079751 4.867794 3.501346 9.180846 23 C 7.830746 10.036705 5.070825 2.586424 9.011690 24 C 6.911020 9.155732 4.228669 3.501574 8.108663 25 C 6.047402 8.245446 2.849238 4.820629 7.316358 26 C 3.621386 4.165715 4.409970 11.310404 4.258632 27 C 4.000802 4.543346 5.167452 11.524434 4.470041 28 C 4.963130 4.962411 6.510138 12.848771 5.124648 29 C 5.550525 5.068371 7.178637 13.908674 5.572953 30 C 5.280201 4.722978 6.658395 13.740036 5.398852 31 C 4.366506 4.258742 5.336329 12.503070 4.762003 32 H 2.094528 2.144695 6.882990 10.891819 1.077439 33 H 3.224364 2.146997 6.088935 12.467855 3.140531 34 H 3.497292 5.417262 1.961384 8.143441 4.744548 35 H 5.063419 5.866766 3.314895 10.914416 6.005934 36 H 7.350992 8.954491 3.340553 7.705683 8.581912 37 H 7.624656 9.511735 4.075887 5.620154 8.857802 38 H 8.841265 10.899398 5.825715 3.483152 10.018238 39 H 7.088808 9.347459 4.861801 3.484094 8.221123 40 H 5.505190 7.690845 2.492033 5.632002 6.768485 41 H 3.954517 4.918834 4.919460 10.749413 4.542470 42 H 6.461891 5.754198 8.247111 14.916527 6.338741 43 H 6.035463 5.191760 7.413522 14.629845 6.057330 44 H 3.283753 3.899735 3.763655 10.633801 4.107080 45 H 2.618410 4.195357 2.695684 8.930926 3.814469 46 H 5.622660 7.074700 2.924624 9.531923 6.711133 47 H 6.651966 7.841418 3.442832 10.486305 7.718242 48 H 5.879934 6.795551 4.132804 11.228137 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477764 17 C 7.054191 4.644489 4.772229 3.903890 4.682951 18 C 6.703038 4.263518 4.238401 3.656515 4.326016 19 C 10.730379 8.835983 8.881198 8.881429 9.192101 20 C 7.544419 5.242692 5.249833 4.912715 5.438183 21 C 8.531303 6.309955 6.508860 6.131029 6.725138 22 C 9.485411 7.381119 7.567841 7.321306 7.829415 23 C 9.563990 7.548644 7.585054 7.508318 7.869300 24 C 8.698382 6.686827 6.541435 6.558242 6.809017 25 C 7.652586 5.486660 5.287245 5.200077 5.508822 26 C 3.289613 2.527682 1.516853 2.516190 3.004269 27 C 4.022638 3.635847 2.525830 3.555056 3.567994 28 C 4.603155 4.771013 3.793503 4.696194 4.572109 29 C 4.614857 5.106159 4.334260 5.072569 5.081137 30 C 3.982043 4.384018 3.832055 4.406792 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.119000 6.635861 7.563654 33 H 1.077243 2.824372 3.702328 4.709071 5.898119 34 H 4.704606 2.636451 1.919521 2.479561 3.009412 35 H 4.634450 2.753588 2.157482 1.089609 2.153867 36 H 7.918809 5.584687 5.821972 4.936896 5.688629 37 H 8.707518 6.489436 6.815451 6.306807 7.009150 38 H 10.311711 8.253882 8.534795 8.253646 8.805296 39 H 9.001795 7.131084 6.870063 7.025359 7.144798 40 H 7.110120 4.979971 4.552474 4.566404 4.737520 41 H 4.531172 3.894718 2.722396 3.780377 3.654319 42 H 5.438242 6.153162 5.413612 6.115856 6.037389 43 H 4.437425 5.042187 4.676268 5.095382 5.453639 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183623 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586474 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015044 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479087 3.709140 1.398283 26 C 3.835224 6.192002 5.722786 10.258275 6.734837 27 C 4.828127 7.187927 6.530308 10.534409 7.363120 28 C 6.071582 8.466919 7.874915 11.877287 8.739318 29 C 6.522917 8.911638 8.507863 12.898897 9.517921 30 C 5.829157 8.135068 7.910536 12.682330 9.047120 31 C 4.500092 6.782011 6.560214 11.426460 7.714714 32 H 7.059176 8.501248 7.732612 10.104561 8.038558 33 H 5.474152 7.182675 7.017654 11.440459 8.010806 34 H 2.470417 4.214236 3.203593 7.088303 3.802828 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825379 2.718498 2.721968 4.570565 2.155806 38 H 6.851477 5.050263 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619403 2.667716 3.397224 40 H 3.756309 4.032629 2.677025 4.580287 2.144394 41 H 4.847976 7.102667 6.268737 9.801491 6.920572 42 H 7.580110 9.971400 9.579871 13.921215 10.586376 43 H 6.474587 8.684625 8.601608 13.555106 9.809005 44 H 3.044627 4.662548 4.599615 9.535460 5.744045 45 H 2.631737 3.929800 3.455184 7.854374 4.314534 46 H 2.745160 4.782418 4.140489 8.473109 5.014402 47 H 2.699096 4.526525 4.395805 9.382190 5.560860 48 H 3.427877 5.713627 5.374977 10.150540 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015530 9.053879 8.999618 7.885115 6.674512 27 C 8.706664 9.619009 9.369448 8.139133 7.046844 28 C 10.083651 11.000494 10.732996 9.484338 8.412934 29 C 10.820398 11.833994 11.694283 10.505180 9.356481 30 C 10.279615 11.387070 11.407706 10.316574 9.085736 31 C 8.923626 10.050468 10.126522 9.085031 7.826049 32 H 8.965753 9.529442 9.243802 8.345806 7.704988 33 H 8.978210 10.028556 10.214778 9.380457 8.252700 34 H 5.149281 6.027657 5.844187 4.703445 3.517961 35 H 6.802465 8.064201 8.377845 7.511502 6.139671 36 H 2.909851 4.235147 5.267312 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286449 9.087132 8.705437 7.418703 6.423840 42 H 11.894959 12.899894 12.734417 11.525906 10.396921 43 H 10.990483 12.148149 12.253553 11.212383 9.951708 44 H 6.707956 7.877707 8.206689 7.445586 6.197753 45 H 5.310444 6.355980 6.568160 5.796748 4.630977 46 H 6.362746 7.338470 7.212617 6.061695 4.841990 47 H 6.749233 7.894674 8.044711 7.085080 5.784504 48 H 7.780707 8.868331 8.852741 7.736710 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138767 5.137788 5.713078 6.259861 6.255420 33 H 3.393753 4.307288 4.736915 4.448306 3.557856 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234986 8.256606 9.528865 9.938505 9.113503 37 H 8.326217 9.154237 10.513593 11.135725 10.472742 38 H 10.034494 10.646453 12.028846 12.830286 12.335221 39 H 8.101131 8.172891 9.469781 10.584762 10.536201 40 H 5.845719 6.097766 7.445968 8.444794 8.270259 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176189 5.236969 4.263413 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360045 3.611746 4.716638 5.485265 5.324352 47 H 3.995958 4.611082 5.522628 5.913001 5.448144 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717778 0.000000 33 H 2.931927 4.152748 0.000000 34 H 4.416209 5.388153 5.246155 0.000000 35 H 2.804243 7.004631 4.399275 3.488797 0.000000 36 H 7.763642 9.348650 8.016757 5.250607 5.199771 37 H 9.098665 9.414531 9.050750 5.696821 6.828812 38 H 10.984072 10.350730 10.832923 7.057659 8.936624 39 H 9.377414 8.350126 9.752957 4.963985 8.038075 40 H 7.067330 7.169788 7.724783 2.691124 5.585019 41 H 3.358320 5.064711 5.006561 3.154338 4.414028 42 H 3.376735 6.943462 5.222073 6.904325 5.947150 43 H 2.129379 6.934152 3.784978 6.532446 4.530451 44 H 2.971933 5.153366 2.541343 3.533716 2.451206 45 H 4.131001 4.682229 3.705237 2.395419 3.255548 46 H 4.353278 7.438489 6.391890 2.552954 3.054030 47 H 4.500952 8.579714 6.691626 3.837349 2.508586 48 H 3.199573 7.595344 5.774857 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263652 0.000000 38 H 4.686217 2.449351 0.000000 39 H 6.304007 4.943497 4.291478 0.000000 40 H 4.768725 4.285786 4.942307 2.466020 0.000000 41 H 8.175921 8.844798 10.138274 7.348489 5.422767 42 H 10.993709 12.213730 13.900959 11.566776 9.466311 43 H 9.610300 11.099044 13.062622 11.485764 9.182476 44 H 5.522562 6.719410 8.685126 7.983207 5.777277 45 H 4.826422 5.503035 7.206547 6.318578 4.272342 46 H 5.800039 6.802181 8.358538 6.287275 3.970773 47 H 5.429702 6.936667 8.818355 7.499684 5.133007 48 H 6.718218 8.072422 9.857028 7.990486 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371533 6.436932 6.187931 4.651632 4.331886 47 H 4.720235 6.816444 6.074743 4.766735 4.906385 48 H 3.315818 5.104014 4.705298 4.427656 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469149746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070629535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 755. Iteration 1 A*A^-1 deviation from orthogonality is 3.10D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 755. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000101 0.000005665 0.000002212 2 9 0.000002952 0.000004282 0.000001976 3 9 -0.000002677 -0.000002454 -0.000001322 4 8 -0.000000976 -0.000001309 -0.000000704 5 7 0.000004749 -0.000001166 0.000000066 6 7 0.000004595 -0.000003788 -0.000000874 7 7 0.000007419 -0.000003103 -0.000000246 8 7 -0.000001511 0.000001305 0.000000250 9 7 -0.000003619 -0.000007471 -0.000003291 10 6 0.000006206 -0.000004603 -0.000001114 11 6 0.000006441 -0.000001042 0.000000448 12 6 0.000003146 0.000000562 0.000000610 13 6 0.000000076 0.000000744 0.000000247 14 6 -0.000001073 0.000003245 0.000001084 15 6 -0.000004066 0.000003409 0.000000823 16 6 -0.000000838 0.000003151 0.000001146 17 6 -0.000000310 0.000004020 0.000001510 18 6 -0.000001063 0.000001727 0.000000549 19 6 -0.000003389 -0.000005759 -0.000002856 20 6 -0.000001632 -0.000000251 -0.000000305 21 6 -0.000000865 -0.000000056 -0.000000069 22 6 -0.000001277 -0.000001957 -0.000000937 23 6 -0.000002612 -0.000004035 -0.000001808 24 6 -0.000003420 -0.000004228 -0.000001866 25 6 -0.000002901 -0.000002349 -0.000001278 26 6 0.000000163 0.000000876 0.000000350 27 6 -0.000001293 -0.000000860 -0.000000421 28 6 -0.000001419 -0.000000706 -0.000000407 29 6 -0.000000051 0.000001030 0.000000360 30 6 0.000001345 0.000002743 0.000001291 31 6 0.000001415 0.000002630 0.000001190 32 1 0.000006589 -0.000006713 -0.000001788 33 1 0.000006875 0.000000918 0.000001209 34 1 -0.000001351 -0.000001249 -0.000000551 35 1 -0.000000107 0.000004741 0.000001829 36 1 0.000000110 0.000004870 0.000001897 37 1 0.000000143 0.000001533 0.000000626 38 1 -0.000000809 -0.000001710 -0.000000777 39 1 -0.000004450 -0.000005815 -0.000002808 40 1 -0.000003497 -0.000002508 -0.000001417 41 1 -0.000002299 -0.000002273 -0.000001165 42 1 -0.000000187 0.000001058 0.000000374 43 1 0.000002432 0.000004157 0.000001897 44 1 0.000004078 0.000002354 0.000001401 45 1 0.000003141 0.000000080 0.000000424 46 1 -0.000005042 0.000001762 0.000000068 47 1 -0.000004995 0.000005041 0.000001335 48 1 -0.000004245 0.000003499 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000257 RMS 0.000000042 Search for a local minimum. Step number 95 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 95 DE= -4.55D-12 DEPred=-8.86D-12 R= 5.13D-01 Trust test= 5.13D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00181 0.00234 0.00309 0.00345 0.00691 Eigenvalues --- 0.00845 0.01140 0.01361 0.01687 0.01769 Eigenvalues --- 0.01827 0.01897 0.01960 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02302 0.02312 0.02317 0.02328 0.02559 Eigenvalues --- 0.02600 0.02681 0.03586 0.03863 0.04733 Eigenvalues --- 0.04840 0.04979 0.05382 0.05456 0.05594 Eigenvalues --- 0.05697 0.05952 0.05979 0.06554 0.07006 Eigenvalues --- 0.07561 0.08326 0.08490 0.09608 0.12759 Eigenvalues --- 0.14853 0.15572 0.15844 0.15896 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16014 Eigenvalues --- 0.16026 0.16080 0.16176 0.16501 0.17138 Eigenvalues --- 0.19252 0.19507 0.20894 0.22052 0.22253 Eigenvalues --- 0.22838 0.22894 0.23146 0.23625 0.24046 Eigenvalues --- 0.24293 0.24666 0.24955 0.25007 0.25067 Eigenvalues --- 0.25273 0.25646 0.25845 0.26512 0.26610 Eigenvalues --- 0.29542 0.30035 0.30557 0.31333 0.32590 Eigenvalues --- 0.33755 0.34147 0.34853 0.34952 0.34997 Eigenvalues --- 0.35062 0.35135 0.35378 0.35850 0.35950 Eigenvalues --- 0.35989 0.36008 0.36044 0.36067 0.36182 Eigenvalues --- 0.36413 0.36496 0.36633 0.37322 0.38545 Eigenvalues --- 0.39247 0.40351 0.41531 0.42460 0.42933 Eigenvalues --- 0.43249 0.43904 0.46128 0.46264 0.46975 Eigenvalues --- 0.47120 0.47340 0.47636 0.48015 0.48355 Eigenvalues --- 0.48845 0.49517 0.50756 0.52241 0.52808 Eigenvalues --- 0.53573 0.53803 0.54569 0.55813 0.60188 Eigenvalues --- 0.63649 0.67428 1.29149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-3.91971370D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81395473D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.482733D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103174 6.706956 2 9 0 -1.697961 11.030864 3.033328 3 9 0 2.321133 9.169676 -0.074247 4 8 0 1.177306 8.315291 4.492333 5 7 0 1.079658 11.286658 4.980765 6 7 0 2.365465 11.070300 5.325477 7 7 0 2.158586 13.025052 4.211875 8 7 0 -0.480507 7.326302 6.511776 9 7 0 3.577046 4.015037 12.028611 10 6 0 2.968319 12.140071 4.844086 11 6 0 0.977263 12.448359 4.315582 12 6 0 0.046927 10.313794 5.240858 13 6 0 0.063484 9.133603 4.239504 14 6 0 -1.258132 8.319261 4.395882 15 6 0 -1.262516 7.089589 3.487090 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170532 7.374848 8.072288 18 6 0 -0.877206 7.027838 7.795475 19 6 0 2.820727 4.525175 11.313085 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209382 6.270717 10.078591 22 6 0 0.686354 5.659818 10.934074 23 6 0 1.889805 5.153215 10.432567 24 6 0 2.181374 5.264871 9.070396 25 6 0 1.275711 5.875512 8.223225 26 6 0 0.192755 9.629652 2.811895 27 6 0 1.221329 9.171600 1.995006 28 6 0 1.317697 9.627941 0.693627 29 6 0 0.424062 10.533397 0.153384 30 6 0 -0.604297 11.000368 0.960190 31 6 0 -0.697939 10.542417 2.259048 32 1 0 4.029017 12.289417 4.960238 33 1 0 0.037493 12.824272 3.946835 34 1 0 0.991856 7.854056 5.328284 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727365 7.232213 8.982014 37 1 0 -1.127596 6.672483 10.482507 38 1 0 0.464469 5.577906 11.988010 39 1 0 3.110689 4.872355 8.683998 40 1 0 1.494915 5.956728 7.169186 41 1 0 1.937666 8.464711 2.381691 42 1 0 0.534550 10.864841 -0.868148 43 1 0 -1.328838 11.713592 0.596349 44 1 0 -0.907541 10.831515 5.209455 45 1 0 0.199158 9.921026 6.243299 46 1 0 -0.412097 6.452172 3.721655 47 1 0 -2.178048 6.518127 3.627607 48 1 0 -1.197686 7.387418 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382621 3.401927 5.619254 3.012826 0.000000 6 N 6.201995 4.665504 5.724627 3.113828 1.348680 7 N 7.487712 4.498745 5.767251 4.819068 2.185702 8 N 2.551101 5.225473 7.390731 2.793670 4.523553 9 N 9.328374 12.568319 13.214643 9.002578 10.430031 10 C 7.364402 5.126729 5.782050 4.237972 2.077026 11 C 6.297029 3.287900 5.641484 4.141679 1.342573 12 C 3.966856 2.903792 5.893331 2.414966 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437350 3.822668 15 C 3.752964 3.991136 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301187 17 C 1.711870 6.243468 9.474307 4.990845 5.951765 18 C 2.538386 6.275022 8.760672 4.097476 5.467125 19 C 8.171589 11.458486 12.308221 7.974238 9.425882 20 C 3.975443 7.546955 9.488472 4.771025 6.242611 21 C 4.688197 8.631952 10.857605 6.108148 7.266988 22 C 6.059623 9.846567 11.669393 6.984884 8.201091 23 C 6.749036 10.107797 11.256604 6.767035 8.246066 24 C 6.283988 9.205547 9.944422 5.592126 7.362117 25 C 4.971897 7.896544 8.988463 4.458897 6.311298 26 C 5.204114 2.363733 3.615437 2.349629 2.869888 27 C 6.352222 3.613478 2.343370 2.640425 3.661734 28 C 7.503058 4.066521 1.344068 4.021558 4.602994 29 C 7.740924 3.611721 2.347431 4.930907 4.929585 30 C 6.833828 2.344127 3.602726 4.781191 4.368374 31 C 5.531210 1.355778 4.055056 3.669358 3.334889 32 H 8.283891 6.172131 6.164064 4.913743 3.115231 33 H 6.208956 2.657557 5.894080 4.682697 2.125883 34 H 4.138782 4.753320 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348664 4.011366 36 H 2.442369 7.132761 10.547841 6.047871 6.851418 37 H 4.410473 8.649339 11.383091 6.625223 7.512107 38 H 6.753044 10.705007 12.721873 8.011653 9.059238 39 H 7.106787 9.642635 9.787605 5.758631 7.679993 40 H 4.915175 7.283312 7.966994 3.581792 5.776658 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889385 43 H 7.269892 2.557584 4.499278 5.745250 5.020581 44 H 3.696834 2.323797 6.411205 3.345480 2.051442 45 H 3.624970 3.890336 6.706616 2.569250 2.057723 46 H 4.223788 4.805378 5.409644 2.567364 5.213726 47 H 3.538322 4.576948 6.401333 3.903325 5.931490 48 H 4.648425 3.724849 4.678741 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688057 0.000000 9 N 9.806970 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862970 0.000000 11 C 2.201372 1.318656 5.760541 11.720520 2.082946 12 C 2.440303 3.587315 3.289153 9.910079 3.468032 13 C 3.198320 4.419682 2.953893 9.960674 4.224031 14 C 4.643578 5.818272 2.463265 10.008189 5.715100 15 C 5.691044 6.889048 3.133097 10.287459 6.726721 16 C 4.971779 6.463468 1.301534 8.865647 6.189105 17 C 6.463483 8.097460 2.300813 7.744384 7.715986 18 C 5.740846 7.617401 1.376349 6.843739 7.045118 19 C 8.882420 11.095653 6.465062 1.159412 9.992816 20 C 6.220473 8.289008 2.455743 5.377784 7.515803 21 C 7.228965 9.254549 3.729603 4.819513 8.482166 22 C 7.971769 10.079786 4.867798 3.501345 9.180904 23 C 7.830742 10.036686 5.070828 2.586423 9.011685 24 C 6.910956 9.155662 4.228669 3.501574 8.108597 25 C 6.047341 8.245382 2.849237 4.820630 7.316297 26 C 3.621357 4.165714 4.409968 11.310401 4.258610 27 C 4.000768 4.543352 5.167454 11.524442 4.470017 28 C 4.963089 4.962412 6.510141 12.848782 5.124614 29 C 5.550482 5.068359 7.178638 13.908678 5.572911 30 C 5.280162 4.722957 6.658393 13.740030 5.398811 31 C 4.366473 4.258726 5.336324 12.503061 4.761971 32 H 2.094528 2.144695 6.882993 10.891810 1.077439 33 H 3.224364 2.146997 6.088918 12.467805 3.140531 34 H 3.497290 5.417271 1.961385 8.143442 4.744553 35 H 5.063412 5.866759 3.314893 10.914416 6.005926 36 H 7.351061 8.954536 3.340553 7.705684 8.581977 37 H 7.624778 9.511832 4.075894 5.620152 8.857925 38 H 8.841354 10.899463 5.825720 3.483151 10.018330 39 H 7.088692 9.347345 4.861799 3.484095 8.221003 40 H 5.505065 7.690732 2.492030 5.632002 6.768363 41 H 3.954489 4.918851 4.919465 10.749429 4.542456 42 H 6.461845 5.754184 8.247113 14.916533 6.338696 43 H 6.035425 5.191732 7.413518 14.629834 6.057286 44 H 3.283756 3.899731 3.763631 10.633756 4.107080 45 H 2.618419 4.195357 2.695667 8.930883 3.814474 46 H 5.622651 7.074707 2.924646 9.531967 6.711130 47 H 6.651959 7.841418 3.442850 10.486345 7.718236 48 H 5.879917 6.795551 4.132819 11.228173 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439242 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054216 4.644516 4.772241 3.903889 4.682938 18 C 6.703041 4.263520 4.238405 3.656517 4.326021 19 C 10.730342 8.835950 8.881191 8.881435 9.192132 20 C 7.544409 5.242680 5.249833 4.912719 5.438199 21 C 8.531334 6.309979 6.508880 6.131035 6.725142 22 C 9.485428 7.381129 7.567854 7.321313 7.829426 23 C 9.563961 7.548617 7.585049 7.508324 7.869328 24 C 8.698312 6.686766 6.541411 6.558245 6.809058 25 C 7.652520 5.486599 5.287219 5.200080 5.508861 26 C 3.289625 2.527681 1.516853 2.516190 3.004268 27 C 4.022659 3.635846 2.525830 3.555054 3.567993 28 C 4.603174 4.771012 3.793503 4.696193 4.572107 29 C 4.614867 5.106157 4.334260 5.072569 5.081137 30 C 3.982043 4.384016 3.832055 4.406792 4.702412 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118991 6.635855 7.563643 33 H 1.077243 2.824373 3.702347 4.709077 5.898134 34 H 4.704614 2.636446 1.919520 2.479564 3.009419 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918840 5.584719 5.821986 4.936894 5.688612 37 H 8.707591 6.489495 6.815488 6.306816 7.009140 38 H 10.311752 8.253911 8.534818 8.253653 8.805300 39 H 9.001689 7.130996 6.870023 7.025361 7.144851 40 H 7.110013 4.979874 4.552424 4.566404 4.737576 41 H 4.531198 3.894719 2.722396 3.780376 3.654317 42 H 5.438251 6.153160 5.413612 6.115856 6.037389 43 H 4.437418 5.042184 4.676268 5.095383 5.453640 44 H 2.639257 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157230 2.846453 4.213101 46 H 6.183634 4.175021 2.772078 2.157864 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258272 6.734839 27 C 4.828128 7.187934 6.530315 10.534417 7.363127 28 C 6.071583 8.466924 7.874921 11.877298 8.739326 29 C 6.522917 8.911643 8.507867 12.898901 9.517925 30 C 5.829158 8.135074 7.910537 12.682325 9.047119 31 C 4.500093 6.782019 6.560215 11.426451 7.714712 32 H 7.059189 8.501309 7.732646 10.104558 8.038583 33 H 5.474151 7.182685 7.017646 11.440413 8.010785 34 H 2.470421 4.214249 3.203602 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801507 6.920583 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474587 8.684630 8.601609 13.555097 9.809003 44 H 3.044624 4.662564 4.599606 9.535418 5.744023 45 H 2.631749 3.929841 3.455191 7.854334 4.314521 46 H 2.745162 4.782409 4.140499 8.473150 5.014425 47 H 2.699094 4.526502 4.395807 9.382227 5.560875 48 H 3.427876 5.713615 5.374983 10.150573 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999617 7.885097 6.674493 27 C 8.706687 9.619030 9.369456 8.139125 7.046834 28 C 10.083674 11.000516 10.733006 9.484333 8.412926 29 C 10.820417 11.834012 11.694287 10.505170 9.356470 30 C 10.279630 11.387081 11.407703 10.316556 9.085718 31 C 8.923640 10.050478 10.126516 9.085009 7.826027 32 H 8.965841 9.529517 9.243808 8.345743 7.704930 33 H 8.978222 10.028556 10.214739 9.380386 8.252634 34 H 5.149306 6.027677 5.844190 4.703428 3.517939 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286476 9.087159 8.705452 7.418702 6.423834 42 H 11.894978 12.899912 12.734423 11.525899 10.396912 43 H 10.990495 12.148157 12.253546 11.212362 9.951688 44 H 6.707965 7.877703 8.206652 7.445521 6.197691 45 H 5.310473 6.355991 6.568126 5.796674 4.630903 46 H 6.362755 7.338488 7.212654 6.061749 4.842041 47 H 6.749226 7.894679 8.044743 7.085136 5.784558 48 H 7.780713 8.868344 8.852770 7.736751 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138738 5.137752 5.713027 6.259804 6.255368 33 H 3.393787 4.307333 4.736964 4.448350 3.557889 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256614 9.528871 9.938511 9.113510 37 H 8.326252 9.154273 10.513628 11.135757 10.472772 38 H 10.034518 10.646483 12.028876 12.830311 12.335241 39 H 8.101099 8.172870 9.469764 10.584740 10.536170 40 H 5.845680 6.097737 7.445943 8.444768 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360043 3.611743 4.716635 5.485263 5.324352 47 H 3.995958 4.611081 5.522627 5.913002 5.448146 48 H 2.664146 3.038889 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717739 0.000000 33 H 2.931953 4.152748 0.000000 34 H 4.416208 5.388156 5.246166 0.000000 35 H 2.804243 7.004621 4.399275 3.488799 0.000000 36 H 7.763651 9.348726 8.016769 5.250622 5.199769 37 H 9.098696 9.414673 9.050798 5.696860 6.828818 38 H 10.984091 10.350844 10.832942 7.057687 8.936626 39 H 9.377378 8.350001 9.752858 4.963951 8.038071 40 H 7.067291 7.169663 7.724687 2.691067 5.585015 41 H 3.358320 5.064684 5.006607 3.154340 4.414026 42 H 3.376735 6.943399 5.222116 6.904326 5.947149 43 H 2.129379 6.934098 3.785000 6.532446 4.530451 44 H 2.971937 5.153367 2.541334 3.533708 2.451205 45 H 4.131000 4.682237 3.705229 2.395410 3.255556 46 H 4.353277 7.438481 6.391909 2.552963 3.054030 47 H 4.500953 8.579705 6.691636 3.837356 2.508586 48 H 3.199574 7.595323 5.774878 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844836 10.138309 7.348474 5.422740 42 H 10.993714 12.213761 13.900985 11.566757 9.466288 43 H 9.610307 11.099072 13.062639 11.485730 9.182443 44 H 5.522584 6.719453 8.685139 7.983120 5.777187 45 H 4.826469 5.503107 7.206579 6.318473 4.272226 46 H 5.800026 6.802176 8.358548 6.287343 3.970847 47 H 5.429672 6.936637 8.818347 7.499759 5.133089 48 H 6.718202 8.072416 9.857035 7.990538 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478312 7.181640 6.118505 1.767090 0.000000 46 H 3.371528 6.436931 6.187931 4.651630 4.331890 47 H 4.720232 6.816445 6.074746 4.766733 4.906391 48 H 3.315816 5.104015 4.705299 4.427656 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469357610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070837384 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 -0.000020 0.000023 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1660. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2369 620. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000060 0.000005727 0.000002213 2 9 0.000002838 0.000004332 0.000002044 3 9 -0.000002823 -0.000002382 -0.000001216 4 8 -0.000001074 -0.000001364 -0.000000539 5 7 0.000004596 -0.000001364 0.000000182 6 7 0.000004732 -0.000003735 -0.000000844 7 7 0.000007362 -0.000003170 -0.000000249 8 7 -0.000001475 0.000001264 0.000000387 9 7 -0.000003630 -0.000007471 -0.000003337 10 6 0.000006187 -0.000004669 -0.000001073 11 6 0.000006523 -0.000000806 0.000000243 12 6 0.000003119 0.000000573 0.000000612 13 6 0.000000311 0.000000859 0.000000418 14 6 -0.000001084 0.000003191 0.000001097 15 6 -0.000004065 0.000003363 0.000000816 16 6 -0.000000917 0.000003080 0.000001157 17 6 -0.000000193 0.000004052 0.000001577 18 6 -0.000001103 0.000001669 0.000000385 19 6 -0.000003229 -0.000005894 -0.000002632 20 6 -0.000001650 -0.000000215 -0.000000292 21 6 -0.000000854 -0.000000050 -0.000000107 22 6 -0.000001407 -0.000001832 -0.000000904 23 6 -0.000002654 -0.000003994 -0.000001850 24 6 -0.000003529 -0.000004196 -0.000002127 25 6 -0.000002853 -0.000002392 -0.000001256 26 6 0.000000183 0.000000817 0.000000332 27 6 -0.000001220 -0.000000891 -0.000000527 28 6 -0.000001338 -0.000000730 -0.000000563 29 6 -0.000000046 0.000001006 0.000000424 30 6 0.000001385 0.000002731 0.000001203 31 6 0.000001443 0.000002640 0.000001091 32 1 0.000006575 -0.000006703 -0.000001762 33 1 0.000006852 0.000000888 0.000001179 34 1 -0.000001342 -0.000001116 -0.000000711 35 1 -0.000000126 0.000004776 0.000001817 36 1 0.000000135 0.000004838 0.000001904 37 1 0.000000157 0.000001603 0.000000628 38 1 -0.000000784 -0.000001701 -0.000000752 39 1 -0.000004434 -0.000005857 -0.000002798 40 1 -0.000003532 -0.000002540 -0.000001382 41 1 -0.000002305 -0.000002243 -0.000001125 42 1 -0.000000177 0.000001046 0.000000404 43 1 0.000002408 0.000004167 0.000001907 44 1 0.000004097 0.000002339 0.000001421 45 1 0.000003162 0.000000032 0.000000386 46 1 -0.000005061 0.000001778 0.000000062 47 1 -0.000004995 0.000005052 0.000001340 48 1 -0.000004226 0.000003490 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000142 RMS 0.000000037 Search for a local minimum. Step number 96 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 96 DE= 1.73D-11 DEPred=-2.48D-11 R=-6.96D-01 Trust test=-6.96D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00213 0.00233 0.00285 0.00349 0.00693 Eigenvalues --- 0.00843 0.01136 0.01354 0.01686 0.01768 Eigenvalues --- 0.01825 0.01894 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02302 0.02312 0.02317 0.02329 0.02548 Eigenvalues --- 0.02599 0.02678 0.03586 0.03845 0.04732 Eigenvalues --- 0.04839 0.04979 0.05383 0.05454 0.05593 Eigenvalues --- 0.05697 0.05942 0.05981 0.06546 0.06965 Eigenvalues --- 0.07546 0.08297 0.08473 0.09609 0.12749 Eigenvalues --- 0.14816 0.15552 0.15825 0.15898 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16026 0.16078 0.16176 0.16493 0.17140 Eigenvalues --- 0.19248 0.19502 0.20916 0.22052 0.22265 Eigenvalues --- 0.22828 0.22893 0.23133 0.23623 0.24057 Eigenvalues --- 0.24299 0.24669 0.24956 0.25005 0.25071 Eigenvalues --- 0.25281 0.25654 0.25831 0.26519 0.26585 Eigenvalues --- 0.29498 0.30030 0.30552 0.31313 0.32587 Eigenvalues --- 0.33748 0.34172 0.34846 0.34946 0.34995 Eigenvalues --- 0.35057 0.35130 0.35374 0.35848 0.35950 Eigenvalues --- 0.35989 0.36008 0.36046 0.36063 0.36178 Eigenvalues --- 0.36412 0.36496 0.36635 0.37327 0.38557 Eigenvalues --- 0.39232 0.40372 0.41543 0.42448 0.42924 Eigenvalues --- 0.43238 0.43904 0.46124 0.46262 0.46971 Eigenvalues --- 0.47074 0.47333 0.47635 0.48018 0.48345 Eigenvalues --- 0.48844 0.49502 0.50757 0.52227 0.52825 Eigenvalues --- 0.53541 0.53778 0.54559 0.55825 0.60193 Eigenvalues --- 0.63645 0.67487 1.29117 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-2.91267217D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.13017018D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003895 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 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3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.777575D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103205 6.706967 2 9 0 -1.697977 11.030848 3.033309 3 9 0 2.321154 9.169686 -0.074233 4 8 0 1.177311 8.315312 4.492345 5 7 0 1.079636 11.286672 4.980772 6 7 0 2.365436 11.070331 5.325522 7 7 0 2.158572 13.025061 4.211880 8 7 0 -0.480506 7.326295 6.511772 9 7 0 3.577037 4.014990 12.028588 10 6 0 2.968295 12.140098 4.844129 11 6 0 0.977251 12.448361 4.315564 12 6 0 0.046907 10.313805 5.240854 13 6 0 0.063482 9.133611 4.239505 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262494 7.089579 3.487094 16 6 0 -1.427896 7.895380 5.824323 17 6 0 -2.170517 7.374880 8.072299 18 6 0 -0.877199 7.027848 7.795477 19 6 0 2.820721 4.525139 11.313067 20 6 0 0.069102 6.385312 8.712488 21 6 0 -0.209349 6.270766 10.078598 22 6 0 0.686383 5.659856 10.934077 23 6 0 1.889803 5.153193 10.432554 24 6 0 2.181344 5.264801 9.070373 25 6 0 1.275685 5.875454 8.223207 26 6 0 0.192756 9.629655 2.811895 27 6 0 1.221339 9.171610 1.995014 28 6 0 1.317710 9.627944 0.693633 29 6 0 0.424067 10.533387 0.153380 30 6 0 -0.604302 11.000352 0.960177 31 6 0 -0.697945 10.542406 2.259038 32 1 0 4.028988 12.289455 4.960307 33 1 0 0.037487 12.824259 3.946785 34 1 0 0.991859 7.854073 5.328293 35 1 0 -2.085135 8.975073 4.125306 36 1 0 -2.727343 7.232257 8.982030 37 1 0 -1.127538 6.672582 10.482525 38 1 0 0.464521 5.577981 11.988020 39 1 0 3.110634 4.872237 8.683964 40 1 0 1.494866 5.956633 7.169161 41 1 0 1.937682 8.464730 2.381707 42 1 0 0.534557 10.864827 -0.868153 43 1 0 -1.328849 11.713565 0.596329 44 1 0 -0.907564 10.831521 5.209439 45 1 0 0.199128 9.921041 6.243299 46 1 0 -0.412071 6.452171 3.721669 47 1 0 -2.178021 6.518110 3.627608 48 1 0 -1.197658 7.387404 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849527 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382586 3.401939 5.619259 3.012819 0.000000 6 N 6.201950 4.665525 5.724663 3.113832 1.348680 7 N 7.487680 4.498764 5.767245 4.819052 2.185702 8 N 2.551101 5.225481 7.390728 2.793671 4.523560 9 N 9.328373 12.568336 13.214629 9.002578 10.430057 10 C 7.364360 5.126753 5.782078 4.237966 2.077026 11 C 6.297003 3.287911 5.641463 4.141662 1.342573 12 C 3.966824 2.903794 5.893332 2.414965 1.442444 13 C 3.993445 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752984 3.991136 5.463738 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243461 9.474303 4.990835 5.951736 18 C 2.538386 6.275024 8.760666 4.097470 5.467116 19 C 8.171588 11.458502 12.308208 7.974237 9.425904 20 C 3.975442 7.546962 9.488464 4.771020 6.242613 21 C 4.688198 8.631945 10.857586 6.108127 7.266955 22 C 6.059624 9.846565 11.669373 6.984867 8.201070 23 C 6.749035 10.107810 11.256592 6.767033 8.246083 24 C 6.283986 9.205573 9.944421 5.592141 7.362169 25 C 4.971894 7.896569 8.988464 4.458915 6.311348 26 C 5.204106 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613479 2.343369 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740920 3.611721 2.347430 4.930908 4.929596 30 C 6.833821 2.344127 3.602726 4.781191 4.368387 31 C 5.531200 1.355778 4.055056 3.669359 3.334901 32 H 8.283845 6.172158 6.164110 4.913741 3.115231 33 H 6.208940 2.657555 5.894033 4.682674 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451263 35 H 2.844879 2.359779 6.090105 3.348664 4.011370 36 H 2.442370 7.132753 10.547837 6.047860 6.851383 37 H 4.410474 8.649317 11.383064 6.625190 7.512039 38 H 6.753046 10.704999 12.721847 8.011629 9.059197 39 H 7.106784 9.642672 9.787613 5.758661 7.680076 40 H 4.915170 7.283348 7.967008 3.581836 5.776745 41 H 6.501282 4.497506 2.583729 2.248395 3.931251 42 H 8.764867 4.498131 2.587612 5.970603 5.889396 43 H 7.269884 2.557583 4.499277 5.745250 5.020595 44 H 3.696806 2.323795 6.411202 3.345480 2.051443 45 H 3.624926 3.890335 6.706619 2.569250 2.057722 46 H 4.223805 4.805379 5.409647 2.567367 5.213725 47 H 3.538355 4.576946 6.401333 3.903327 5.931490 48 H 4.648443 3.724850 4.678740 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688062 0.000000 9 N 9.806982 12.012258 7.606816 0.000000 10 C 1.318931 1.355931 6.152070 10.862983 0.000000 11 C 2.201372 1.318656 5.760550 11.720553 2.082946 12 C 2.440303 3.587315 3.289166 9.910107 3.468032 13 C 3.198330 4.419678 2.953897 9.960681 4.224035 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889046 3.133084 10.287432 6.726727 16 C 4.971769 6.463463 1.301534 8.865646 6.189096 17 C 6.463436 8.097431 2.300813 7.744382 7.715943 18 C 5.740821 7.617391 1.376348 6.843739 7.045096 19 C 8.882427 11.095674 6.465060 1.159412 9.992824 20 C 6.220457 8.289006 2.455742 5.377784 7.515789 21 C 7.228905 9.254509 3.729600 4.819513 8.482107 22 C 7.971721 10.079757 4.867795 3.501345 9.180856 23 C 7.830743 10.036700 5.070826 2.586424 9.011686 24 C 6.911004 9.155715 4.228669 3.501574 8.108646 25 C 6.047387 8.245431 2.849238 4.820629 7.316342 26 C 3.621382 4.165714 4.409970 11.310404 4.258629 27 C 4.000798 4.543345 5.167453 11.524437 4.470038 28 C 4.963125 4.962410 6.510139 12.848775 5.124644 29 C 5.550520 5.068369 7.178638 13.908676 5.572947 30 C 5.280197 4.722974 6.658395 13.740036 5.398847 31 C 4.366502 4.258739 5.336328 12.503069 4.761999 32 H 2.094528 2.144695 6.882988 10.891814 1.077439 33 H 3.224364 2.146997 6.088932 12.467845 3.140531 34 H 3.497290 5.417261 1.961385 8.143442 4.744547 35 H 5.063418 5.866766 3.314894 10.914416 6.005933 36 H 7.351004 8.954501 3.340553 7.705682 8.581924 37 H 7.624680 9.511756 4.075889 5.620154 8.857826 38 H 8.841282 10.899411 5.825716 3.483151 10.018255 39 H 7.088781 9.347432 4.861801 3.484094 8.221094 40 H 5.505161 7.690818 2.492033 5.632002 6.768456 41 H 3.954513 4.918835 4.919462 10.749418 4.542468 42 H 6.461886 5.754196 8.247112 14.916530 6.338735 43 H 6.035459 5.191756 7.413521 14.629843 6.057324 44 H 3.283754 3.899735 3.763650 10.633792 4.107080 45 H 2.618410 4.195357 2.695680 8.930917 3.814469 46 H 5.622658 7.074701 2.924628 9.531932 6.711132 47 H 6.651965 7.841417 3.442836 10.486313 7.718241 48 H 5.879931 6.795550 4.132807 11.228144 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365698 2.892103 2.503811 1.499648 2.477763 17 C 7.054197 4.644494 4.772231 3.903890 4.682948 18 C 6.703039 4.263518 4.238402 3.656515 4.326017 19 C 10.730371 8.835976 8.881197 8.881430 9.192107 20 C 7.544417 5.242689 5.249833 4.912716 5.438187 21 C 8.531310 6.309960 6.508865 6.131030 6.725139 22 C 9.485415 7.381122 7.567844 7.321308 7.829417 23 C 9.563984 7.548639 7.585054 7.508320 7.869306 24 C 8.698367 6.686815 6.541431 6.558243 6.809026 25 C 7.652571 5.486647 5.287240 5.200078 5.508831 26 C 3.289613 2.527682 1.516853 2.516190 3.004269 27 C 4.022640 3.635847 2.525830 3.555055 3.567994 28 C 4.603157 4.771013 3.793503 4.696194 4.572108 29 C 4.614858 5.106159 4.334260 5.072569 5.081137 30 C 3.982042 4.384018 3.832055 4.406792 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702330 4.709072 5.898121 34 H 4.704605 2.636449 1.919521 2.479562 3.009413 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918816 5.584693 5.821975 4.936895 5.688626 37 H 8.707534 6.489448 6.815459 6.306809 7.009147 38 H 10.311720 8.253889 8.534800 8.253648 8.805296 39 H 9.001771 7.131066 6.870055 7.025360 7.144810 40 H 7.110096 4.979950 4.552464 4.566404 4.737532 41 H 4.531174 3.894718 2.722396 3.780377 3.654319 42 H 5.438243 6.153162 5.413612 6.115856 6.037389 43 H 4.437424 5.042186 4.676268 5.095383 5.453639 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183624 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586474 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828128 7.187928 6.530310 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739320 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682330 9.047120 31 C 4.500093 6.782012 6.560214 11.426459 7.714714 32 H 7.059178 8.501258 7.732617 10.104556 8.038560 33 H 5.474153 7.182679 7.017654 11.440450 8.010803 34 H 2.470418 4.214239 3.203595 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144395 41 H 4.847977 7.102669 6.268739 9.801496 6.920575 42 H 7.580111 9.971401 9.579872 13.921218 10.586377 43 H 6.474587 8.684626 8.601609 13.555105 9.809005 44 H 3.044627 4.662551 4.599614 9.535452 5.744040 45 H 2.631739 3.929809 3.455185 7.854366 4.314531 46 H 2.745160 4.782416 4.140490 8.473117 5.014406 47 H 2.699096 4.526521 4.395805 9.382198 5.560863 48 H 3.427877 5.713625 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015535 9.053883 8.999619 7.885112 6.674509 27 C 8.706670 9.619014 9.369451 8.139133 7.046843 28 C 10.083656 11.000499 10.733000 9.484338 8.412933 29 C 10.820402 11.833999 11.694285 10.505179 9.356480 30 C 10.279619 11.387073 11.407706 10.316571 9.085733 31 C 8.923629 10.050470 10.126521 9.085027 7.826045 32 H 8.965769 9.529454 9.243800 8.345789 7.704972 33 H 8.978214 10.028558 10.214771 9.380442 8.252686 34 H 5.149287 6.027662 5.844189 4.703442 3.517957 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267311 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286456 9.087139 8.705442 7.418705 6.423840 42 H 11.894963 12.899899 12.734420 11.525906 10.396920 43 H 10.990485 12.148151 12.253552 11.212379 9.951704 44 H 6.707958 7.877707 8.206681 7.445572 6.197740 45 H 5.310450 6.355982 6.568152 5.796733 4.630960 46 H 6.362747 7.338473 7.212625 6.061707 4.842001 47 H 6.749232 7.894675 8.044718 7.085093 5.784516 48 H 7.780708 8.868333 8.852747 7.736719 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138763 5.137783 5.713071 6.259854 6.255414 33 H 3.393757 4.307292 4.736920 4.448310 3.557859 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234989 8.256608 9.528867 9.938506 9.113504 37 H 8.326225 9.154245 10.513601 11.135732 10.472749 38 H 10.034500 10.646460 12.028853 12.830292 12.335226 39 H 8.101125 8.172888 9.469779 10.584759 10.536196 40 H 5.845712 6.097761 7.445963 8.444789 8.270253 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236970 4.263413 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611746 4.716638 5.485265 5.324353 47 H 3.995958 4.611082 5.522627 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717773 0.000000 33 H 2.931929 4.152748 0.000000 34 H 4.416209 5.388152 5.246155 0.000000 35 H 2.804243 7.004630 4.399276 3.488798 0.000000 36 H 7.763644 9.348663 8.016762 5.250611 5.199770 37 H 9.098672 9.414558 9.050763 5.696829 6.828813 38 H 10.984076 10.350751 10.832929 7.057665 8.936624 39 H 9.377407 8.350096 9.752935 4.963978 8.038075 40 H 7.067322 7.169758 7.724762 2.691113 5.585019 41 H 3.358320 5.064707 5.006566 3.154339 4.414027 42 H 3.376735 6.943455 5.222077 6.904325 5.947149 43 H 2.129379 6.934145 3.784980 6.532446 4.530451 44 H 2.971934 5.153366 2.541343 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255550 46 H 4.353279 7.438488 6.391892 2.552956 3.054030 47 H 4.500952 8.579713 6.691627 3.837351 2.508585 48 H 3.199574 7.595340 5.774859 3.652636 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844807 10.138282 7.348487 5.422762 42 H 10.993710 12.213737 13.900965 11.566773 9.466307 43 H 9.610301 11.099050 13.062626 11.485757 9.182470 44 H 5.522567 6.719420 8.685129 7.983189 5.777258 45 H 4.826432 5.503051 7.206554 6.318555 4.272317 46 H 5.800036 6.802179 8.358539 6.287290 3.970789 47 H 5.429696 6.936661 8.818354 7.499701 5.133026 48 H 6.718215 8.072420 9.857030 7.990497 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371532 6.436932 6.187932 4.651632 4.331886 47 H 4.720234 6.816443 6.074743 4.766735 4.906386 48 H 3.315816 5.104014 4.705299 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469072061 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070551847 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 0.000016 -0.000018 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3528 3338. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000401 0.000005531 0.000002249 2 9 0.000002965 0.000004271 0.000001972 3 9 -0.000002701 -0.000002443 -0.000001311 4 8 -0.000000980 -0.000001273 -0.000000721 5 7 0.000005181 -0.000001101 0.000000099 6 7 0.000004292 -0.000003673 -0.000001050 7 7 0.000007419 -0.000002775 -0.000000404 8 7 -0.000001269 0.000001320 -0.000000059 9 7 -0.000003653 -0.000007439 -0.000003323 10 6 0.000006282 -0.000005006 -0.000000879 11 6 0.000006131 -0.000001323 0.000000584 12 6 0.000003227 0.000000748 0.000000617 13 6 0.000000078 0.000000662 0.000000230 14 6 -0.000001083 0.000003223 0.000001159 15 6 -0.000004078 0.000003416 0.000000823 16 6 -0.000001206 0.000003353 0.000000982 17 6 -0.000000516 0.000004106 0.000001440 18 6 -0.000001309 0.000001709 0.000000931 19 6 -0.000003321 -0.000005809 -0.000002791 20 6 -0.000001547 -0.000000306 -0.000000234 21 6 -0.000000930 -0.000000053 0.000000023 22 6 -0.000001309 -0.000001956 -0.000000953 23 6 -0.000002591 -0.000004040 -0.000001838 24 6 -0.000003379 -0.000004237 -0.000001841 25 6 -0.000002808 -0.000002373 -0.000001316 26 6 0.000000245 0.000000815 0.000000303 27 6 -0.000001341 -0.000000840 -0.000000405 28 6 -0.000001341 -0.000000787 -0.000000349 29 6 -0.000000048 0.000001037 0.000000333 30 6 0.000001295 0.000002793 0.000001266 31 6 0.000001376 0.000002629 0.000001275 32 1 0.000006656 -0.000006669 -0.000001811 33 1 0.000006882 0.000000957 0.000001191 34 1 -0.000001338 -0.000001255 -0.000000548 35 1 -0.000000071 0.000004727 0.000001831 36 1 0.000000156 0.000004860 0.000001857 37 1 0.000000160 0.000001514 0.000000598 38 1 -0.000000820 -0.000001719 -0.000000767 39 1 -0.000004453 -0.000005795 -0.000002809 40 1 -0.000003499 -0.000002485 -0.000001467 41 1 -0.000002323 -0.000002257 -0.000001179 42 1 -0.000000184 0.000001069 0.000000347 43 1 0.000002436 0.000004162 0.000001895 44 1 0.000004072 0.000002339 0.000001403 45 1 0.000003114 0.000000078 0.000000413 46 1 -0.000005031 0.000001750 0.000000064 47 1 -0.000004989 0.000005042 0.000001334 48 1 -0.000004248 0.000003499 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000466 RMS 0.000000081 Search for a local minimum. Step number 97 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 97 DE= -3.18D-12 DEPred=-1.78D-11 R= 1.79D-01 Trust test= 1.79D-01 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00136 0.00235 0.00323 0.00393 0.00690 Eigenvalues --- 0.00846 0.01147 0.01370 0.01687 0.01769 Eigenvalues --- 0.01828 0.01902 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02318 0.02330 0.02562 Eigenvalues --- 0.02602 0.02686 0.03587 0.03871 0.04734 Eigenvalues --- 0.04846 0.04980 0.05384 0.05458 0.05595 Eigenvalues --- 0.05698 0.05970 0.05984 0.06556 0.07038 Eigenvalues --- 0.07577 0.08325 0.08487 0.09617 0.12766 Eigenvalues --- 0.14854 0.15574 0.15845 0.15896 0.15988 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16014 Eigenvalues --- 0.16027 0.16081 0.16177 0.16502 0.17132 Eigenvalues --- 0.19258 0.19510 0.21012 0.22052 0.22259 Eigenvalues --- 0.22848 0.22894 0.23152 0.23626 0.24052 Eigenvalues --- 0.24312 0.24684 0.24961 0.25009 0.25065 Eigenvalues --- 0.25282 0.25657 0.25847 0.26525 0.26678 Eigenvalues --- 0.29552 0.30030 0.30533 0.31346 0.32584 Eigenvalues --- 0.33760 0.34164 0.34852 0.34951 0.34998 Eigenvalues --- 0.35060 0.35132 0.35384 0.35850 0.35950 Eigenvalues --- 0.35989 0.36008 0.36042 0.36068 0.36190 Eigenvalues --- 0.36416 0.36495 0.36633 0.37310 0.38555 Eigenvalues --- 0.39267 0.40385 0.41568 0.42453 0.42940 Eigenvalues --- 0.43275 0.43880 0.46123 0.46249 0.46980 Eigenvalues --- 0.47097 0.47339 0.47639 0.48035 0.48388 Eigenvalues --- 0.48844 0.49535 0.50748 0.52256 0.52816 Eigenvalues --- 0.53579 0.53790 0.54579 0.55824 0.60199 Eigenvalues --- 0.63638 0.67457 1.29149 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-1.19524841D-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: 0.36123 0.63877 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002659 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A43 2.10524 0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 -0.00000 -0.00000 0.00000 -0.00000 2.10337 A72 2.06838 0.00000 -0.00000 0.00000 -0.00000 2.06838 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0.00000 0.00000 -0.00490 D80 3.12298 0.00000 0.00000 0.00000 0.00000 3.12298 D81 -3.14055 -0.00000 -0.00000 -0.00000 -0.00000 -3.14056 D82 -0.00587 -0.00000 -0.00000 -0.00000 -0.00000 -0.00587 D83 0.00218 -0.00000 -0.00000 -0.00000 -0.00000 0.00218 D84 3.13686 0.00000 -0.00000 -0.00000 -0.00000 3.13686 D85 0.00445 0.00000 -0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12361 0.00000 -0.00000 -0.00000 -0.00000 -3.12361 D88 0.01075 -0.00000 -0.00000 0.00000 -0.00000 0.01075 D89 3.13787 -0.00000 -0.00000 0.00000 -0.00000 3.13787 D90 -0.00124 -0.00000 -0.00000 0.00000 -0.00000 -0.00124 D91 0.00348 -0.00000 -0.00000 -0.00000 -0.00000 0.00348 D92 -3.13563 -0.00000 -0.00000 -0.00000 -0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 -0.00000 0.00000 -3.14055 D94 0.00357 -0.00000 0.00000 -0.00000 0.00000 0.00357 D95 -0.00144 -0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14051 -0.00000 0.00000 -0.00000 0.00000 -3.14051 D97 0.00095 0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 -0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 -0.00000 0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 0.00000 -3.13696 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=-3.905461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103185 6.706960 2 9 0 -1.697966 11.030860 3.033321 3 9 0 2.321139 9.169678 -0.074243 4 8 0 1.177308 8.315299 4.492338 5 7 0 1.079651 11.286663 4.980767 6 7 0 2.365455 11.070311 5.325495 7 7 0 2.158583 13.025054 4.211876 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577043 4.015021 12.028602 10 6 0 2.968312 12.140080 4.844103 11 6 0 0.977261 12.448358 4.315574 12 6 0 0.046920 10.313799 5.240856 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258131 8.319260 4.395882 15 6 0 -1.262508 7.089586 3.487092 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170527 7.374859 8.072292 18 6 0 -0.877204 7.027842 7.795476 19 6 0 2.820725 4.525163 11.313078 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209372 6.270731 10.078593 22 6 0 0.686363 5.659829 10.934074 23 6 0 1.889805 5.153208 10.432563 24 6 0 2.181365 5.264850 9.070389 25 6 0 1.275704 5.875495 8.223219 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221331 9.171603 1.995009 28 6 0 1.317700 9.627940 0.693628 29 6 0 0.424062 10.533393 0.153382 30 6 0 -0.604300 11.000362 0.960185 31 6 0 -0.697941 10.542413 2.259044 32 1 0 4.029008 12.289429 4.960265 33 1 0 0.037494 12.824267 3.946814 34 1 0 0.991857 7.854063 5.328287 35 1 0 -2.085134 8.975083 4.125312 36 1 0 -2.727358 7.232228 8.982020 37 1 0 -1.127579 6.672512 10.482513 38 1 0 0.464485 5.577926 11.988012 39 1 0 3.110673 4.872320 8.683987 40 1 0 1.494900 5.956700 7.169178 41 1 0 1.937670 8.464717 2.381697 42 1 0 0.534551 10.864834 -0.868150 43 1 0 -1.328842 11.713583 0.596342 44 1 0 -0.907549 10.831518 5.209449 45 1 0 0.199147 9.921032 6.243299 46 1 0 -0.412088 6.452173 3.721660 47 1 0 -2.178038 6.518121 3.627608 48 1 0 -1.197676 7.387414 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382610 3.401932 5.619257 3.012823 0.000000 6 N 6.201979 4.665513 5.724643 3.113830 1.348680 7 N 7.487702 4.498753 5.767249 4.819061 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523555 9 N 9.328374 12.568325 13.214637 9.002578 10.430039 10 C 7.364387 5.126739 5.782063 4.237969 2.077026 11 C 6.297021 3.287904 5.641475 4.141671 1.342573 12 C 3.966845 2.903793 5.893332 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752971 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474305 4.990842 5.951755 18 C 2.538386 6.275023 8.760670 4.097474 5.467122 19 C 8.171588 11.458492 12.308216 7.974237 9.425889 20 C 3.975443 7.546958 9.488469 4.771023 6.242612 21 C 4.688198 8.631952 10.857599 6.108141 7.266979 22 C 6.059624 9.846568 11.669386 6.984878 8.201085 23 C 6.749036 10.107802 11.256600 6.767034 8.246071 24 C 6.283987 9.205556 9.944420 5.592131 7.362133 25 C 4.971896 7.896552 8.988462 4.458902 6.311313 26 C 5.204111 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929590 30 C 6.833826 2.344127 3.602726 4.781191 4.368380 31 C 5.531207 1.355778 4.055056 3.669359 3.334894 32 H 8.283875 6.172142 6.164084 4.913742 3.115231 33 H 6.208953 2.657555 5.894061 4.682687 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132759 10.547839 6.047867 6.851407 37 H 4.410473 8.649334 11.383083 6.625213 7.512087 38 H 6.753044 10.705006 12.721865 8.011646 9.059226 39 H 7.106786 9.642647 9.787606 5.758640 7.680018 40 H 4.915173 7.283323 7.966997 3.581805 5.776684 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970603 5.889390 43 H 7.269890 2.557584 4.499277 5.745250 5.020587 44 H 3.696825 2.323796 6.411204 3.345480 2.051442 45 H 3.624955 3.890336 6.706617 2.569249 2.057722 46 H 4.223794 4.805379 5.409643 2.567365 5.213725 47 H 3.538333 4.576948 6.401332 3.903326 5.931490 48 H 4.648431 3.724850 4.678740 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688058 0.000000 9 N 9.806973 12.012241 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862972 0.000000 11 C 2.201372 1.318656 5.760544 11.720531 2.082946 12 C 2.440303 3.587315 3.289158 9.910089 3.468032 13 C 3.198324 4.419680 2.953895 9.960676 4.224033 14 C 4.643580 5.818271 2.463264 10.008187 5.715101 15 C 5.691047 6.889046 3.133092 10.287449 6.726723 16 C 4.971775 6.463466 1.301534 8.865647 6.189101 17 C 6.463466 8.097451 2.300813 7.744383 7.715971 18 C 5.740837 7.617398 1.376349 6.843739 7.045110 19 C 8.882421 11.095659 6.465062 1.159412 9.992817 20 C 6.220466 8.289007 2.455742 5.377784 7.515797 21 C 7.228945 9.254537 3.729603 4.819513 8.482147 22 C 7.971752 10.079778 4.867797 3.501345 9.180888 23 C 7.830741 10.036690 5.070827 2.586423 9.011684 24 C 6.910969 9.155677 4.228669 3.501574 8.108610 25 C 6.047353 8.245395 2.849238 4.820629 7.316309 26 C 3.621368 4.165714 4.409969 11.310402 4.258618 27 C 4.000781 4.543350 5.167453 11.524440 4.470026 28 C 4.963105 4.962412 6.510140 12.848779 5.124627 29 C 5.550499 5.068363 7.178638 13.908677 5.572926 30 C 5.280177 4.722964 6.658393 13.740032 5.398826 31 C 4.366485 4.258731 5.336326 12.503064 4.761983 32 H 2.094528 2.144695 6.882990 10.891808 1.077439 33 H 3.224364 2.146997 6.088923 12.467819 3.140531 34 H 3.497290 5.417266 1.961385 8.143442 4.744550 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351040 8.954525 3.340553 7.705684 8.581958 37 H 7.624746 9.511810 4.075893 5.620153 8.857894 38 H 8.841330 10.899448 5.825719 3.483151 10.018306 39 H 7.088717 9.347370 4.861800 3.484095 8.221029 40 H 5.505093 7.690756 2.492031 5.632001 6.768390 41 H 3.954500 4.918844 4.919463 10.749424 4.542462 42 H 6.461863 5.754189 8.247112 14.916532 6.338713 43 H 6.035439 5.191742 7.413519 14.629838 6.057302 44 H 3.283755 3.899733 3.763638 10.633769 4.107080 45 H 2.618415 4.195357 2.695671 8.930895 3.814472 46 H 5.622654 7.074703 2.924640 9.531955 6.711130 47 H 6.651961 7.841417 3.442845 10.486333 7.718238 48 H 5.879923 6.795550 4.132815 11.228162 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054211 4.644509 4.772238 3.903890 4.682941 18 C 6.703041 4.263520 4.238404 3.656516 4.326020 19 C 10.730352 8.835960 8.881193 8.881433 9.192123 20 C 7.544412 5.242684 5.249833 4.912718 5.438194 21 C 8.531329 6.309975 6.508876 6.131034 6.725140 22 C 9.485426 7.381128 7.567852 7.321311 7.829422 23 C 9.563970 7.548625 7.585051 7.508322 7.869320 24 C 8.698329 6.686782 6.541417 6.558244 6.809047 25 C 7.652535 5.486615 5.287226 5.200079 5.508851 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022651 3.635847 2.525830 3.555054 3.567992 28 C 4.603167 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702339 4.709075 5.898128 34 H 4.704610 2.636447 1.919520 2.479563 3.009416 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918834 5.584711 5.821983 4.936895 5.688617 37 H 8.707576 6.489482 6.815480 6.306814 7.009142 38 H 10.311745 8.253906 8.534813 8.253652 8.805298 39 H 9.001713 7.131018 6.870033 7.025360 7.144837 40 H 7.110037 4.979898 4.552436 4.566404 4.737562 41 H 4.531188 3.894719 2.722396 3.780376 3.654316 42 H 5.438248 6.153161 5.413612 6.115855 6.037389 43 H 4.437420 5.042185 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829158 8.135073 7.910537 12.682326 9.047120 31 C 4.500093 6.782017 6.560215 11.426454 7.714713 32 H 7.059185 8.501291 7.732635 10.104554 8.038574 33 H 5.474152 7.182685 7.017650 11.440426 8.010793 34 H 2.470420 4.214246 3.203599 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718492 2.721968 4.570563 2.155806 38 H 6.851479 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971403 9.579874 13.921220 10.586379 43 H 6.474588 8.684629 8.601609 13.555100 9.809004 44 H 3.044626 4.662561 4.599610 9.535431 5.744030 45 H 2.631746 3.929831 3.455190 7.854345 4.314525 46 H 2.745161 4.782411 4.140495 8.473138 5.014418 47 H 2.699094 4.526507 4.395806 9.382216 5.560870 48 H 3.427876 5.713619 5.374981 10.150564 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015545 9.053892 8.999618 7.885101 6.674497 27 C 8.706682 9.619025 9.369454 8.139127 7.046836 28 C 10.083668 11.000510 10.733004 9.484334 8.412928 29 C 10.820413 11.834008 11.694286 10.505173 9.356472 30 C 10.279628 11.387079 11.407704 10.316561 9.085722 31 C 8.923638 10.050476 10.126518 9.085014 7.826033 32 H 8.965817 9.529495 9.243803 8.345754 7.704940 33 H 8.978223 10.028560 10.214751 9.380404 8.252650 34 H 5.149300 6.027673 5.844190 4.703432 3.517944 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286470 9.087152 8.705448 7.418702 6.423835 42 H 11.894974 12.899909 12.734422 11.525900 10.396914 43 H 10.990493 12.148157 12.253549 11.212367 9.951693 44 H 6.707965 7.877707 8.206663 7.445538 6.197707 45 H 5.310467 6.355990 6.568135 5.796693 4.630921 46 H 6.362752 7.338482 7.212644 6.061735 4.842028 47 H 6.749226 7.894676 8.044734 7.085121 5.784544 48 H 7.780710 8.868340 8.852762 7.736740 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137765 5.713046 6.259826 6.255387 33 H 3.393774 4.307316 4.736945 4.448333 3.557876 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234994 8.256612 9.528870 9.938509 9.113509 37 H 8.326244 9.154264 10.513620 11.135750 10.472766 38 H 10.034513 10.646476 12.028869 12.830306 12.335238 39 H 8.101107 8.172874 9.469768 10.584745 10.536177 40 H 5.845689 6.097743 7.445948 8.444773 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611743 4.716635 5.485263 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717754 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416209 5.388154 5.246161 0.000000 35 H 2.804243 7.004625 4.399275 3.488798 0.000000 36 H 7.763649 9.348704 8.016769 5.250618 5.199770 37 H 9.098690 9.414635 9.050792 5.696851 6.828817 38 H 10.984088 10.350813 10.832942 7.057681 8.936626 39 H 9.377387 8.350027 9.752881 4.963959 8.038072 40 H 7.067300 7.169690 7.724709 2.691081 5.585016 41 H 3.358320 5.064695 5.006590 3.154340 4.414026 42 H 3.376735 6.943423 5.222100 6.904326 5.947149 43 H 2.129379 6.934118 3.784991 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395412 3.255554 46 H 4.353277 7.438483 6.391901 2.552960 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199574 7.595330 5.774870 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844827 10.138300 7.348477 5.422746 42 H 10.993713 12.213754 13.900979 11.566761 9.466293 43 H 9.610306 11.099066 13.062636 11.485738 9.182451 44 H 5.522579 6.719445 8.685138 7.983142 5.777210 45 H 4.826457 5.503091 7.206573 6.318499 4.272254 46 H 5.800029 6.802176 8.358544 6.287325 3.970828 47 H 5.429680 6.936643 8.818347 7.499739 5.133068 48 H 6.718206 8.072417 9.857033 7.990524 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436930 6.187931 4.651631 4.331888 47 H 4.720232 6.816444 6.074745 4.766735 4.906389 48 H 3.315816 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468901805 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070381588 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1338 257. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000049 0.000005726 0.000002177 2 9 0.000002888 0.000004294 0.000002010 3 9 -0.000002726 -0.000002426 -0.000001280 4 8 -0.000001086 -0.000001349 -0.000000629 5 7 0.000004576 -0.000001325 0.000000107 6 7 0.000004657 -0.000003730 -0.000000830 7 7 0.000007433 -0.000003156 -0.000000250 8 7 -0.000001508 0.000001227 0.000000421 9 7 -0.000003581 -0.000007502 -0.000003265 10 6 0.000006234 -0.000004584 -0.000001126 11 6 0.000006520 -0.000000879 0.000000391 12 6 0.000003126 0.000000531 0.000000604 13 6 0.000000293 0.000000850 0.000000326 14 6 -0.000001125 0.000003182 0.000001068 15 6 -0.000004056 0.000003375 0.000000800 16 6 -0.000000871 0.000003145 0.000001135 17 6 -0.000000156 0.000004007 0.000001539 18 6 -0.000001030 0.000001703 0.000000469 19 6 -0.000003326 -0.000005815 -0.000002780 20 6 -0.000001674 -0.000000207 -0.000000356 21 6 -0.000000831 -0.000000043 -0.000000126 22 6 -0.000001334 -0.000001896 -0.000000896 23 6 -0.000002677 -0.000003997 -0.000001816 24 6 -0.000003467 -0.000004222 -0.000002031 25 6 -0.000002937 -0.000002361 -0.000001242 26 6 0.000000090 0.000000887 0.000000349 27 6 -0.000001296 -0.000000849 -0.000000454 28 6 -0.000001382 -0.000000704 -0.000000486 29 6 -0.000000072 0.000001027 0.000000397 30 6 0.000001364 0.000002722 0.000001268 31 6 0.000001530 0.000002567 0.000001154 32 1 0.000006563 -0.000006710 -0.000001772 33 1 0.000006858 0.000000878 0.000001183 34 1 -0.000001323 -0.000001177 -0.000000636 35 1 -0.000000121 0.000004758 0.000001823 36 1 0.000000109 0.000004852 0.000001903 37 1 0.000000153 0.000001589 0.000000630 38 1 -0.000000783 -0.000001691 -0.000000777 39 1 -0.000004451 -0.000005852 -0.000002799 40 1 -0.000003524 -0.000002534 -0.000001396 41 1 -0.000002283 -0.000002272 -0.000001145 42 1 -0.000000183 0.000001050 0.000000391 43 1 0.000002417 0.000004163 0.000001895 44 1 0.000004099 0.000002351 0.000001410 45 1 0.000003139 0.000000081 0.000000395 46 1 -0.000005057 0.000001771 0.000000068 47 1 -0.000005000 0.000005048 0.000001338 48 1 -0.000004239 0.000003500 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007502 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 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 19 98 DE= -1.05D-11 DEPred=-3.91D-11 R= 2.68D-01 Trust test= 2.68D-01 RLast= 7.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00207 0.00231 0.00285 0.00351 0.00694 Eigenvalues --- 0.00845 0.01136 0.01357 0.01686 0.01765 Eigenvalues --- 0.01825 0.01894 0.01960 0.02110 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02240 Eigenvalues --- 0.02253 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02303 0.02312 0.02318 0.02330 0.02543 Eigenvalues --- 0.02601 0.02678 0.03586 0.03829 0.04730 Eigenvalues --- 0.04837 0.04984 0.05385 0.05453 0.05593 Eigenvalues --- 0.05697 0.05947 0.05982 0.06541 0.06936 Eigenvalues --- 0.07532 0.08267 0.08461 0.09611 0.12749 Eigenvalues --- 0.14807 0.15518 0.15828 0.15900 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16009 Eigenvalues --- 0.16026 0.16078 0.16179 0.16491 0.17138 Eigenvalues --- 0.19251 0.19497 0.21025 0.22052 0.22284 Eigenvalues --- 0.22807 0.22914 0.23126 0.23621 0.24063 Eigenvalues --- 0.24310 0.24686 0.24961 0.25007 0.25075 Eigenvalues --- 0.25297 0.25680 0.25817 0.26512 0.26575 Eigenvalues --- 0.29460 0.30036 0.30552 0.31306 0.32537 Eigenvalues --- 0.33734 0.34170 0.34846 0.34939 0.34992 Eigenvalues --- 0.35053 0.35125 0.35376 0.35847 0.35950 Eigenvalues --- 0.35988 0.36009 0.36048 0.36059 0.36179 Eigenvalues --- 0.36412 0.36496 0.36648 0.37334 0.38571 Eigenvalues --- 0.39288 0.40371 0.41547 0.42444 0.42923 Eigenvalues --- 0.43246 0.43905 0.46125 0.46263 0.46971 Eigenvalues --- 0.47037 0.47333 0.47637 0.48015 0.48356 Eigenvalues --- 0.48846 0.49494 0.50755 0.52265 0.52809 Eigenvalues --- 0.53547 0.53781 0.54559 0.55848 0.60179 Eigenvalues --- 0.63643 0.67537 1.29077 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-1.53196845D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73687 0.26313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.874527D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103191 6.706962 2 9 0 -1.697969 11.030856 3.033318 3 9 0 2.321143 9.169680 -0.074240 4 8 0 1.177309 8.315303 4.492340 5 7 0 1.079647 11.286665 4.980769 6 7 0 2.365450 11.070316 5.325502 7 7 0 2.158580 13.025056 4.211878 8 7 0 -0.480507 7.326298 6.511774 9 7 0 3.577042 4.015013 12.028598 10 6 0 2.968307 12.140085 4.844110 11 6 0 0.977257 12.448359 4.315572 12 6 0 0.046917 10.313800 5.240856 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258130 8.319259 4.395881 15 6 0 -1.262504 7.089584 3.487093 16 6 0 -1.427898 7.895380 5.824323 17 6 0 -2.170525 7.374865 8.072294 18 6 0 -0.877203 7.027843 7.795476 19 6 0 2.820724 4.525157 11.313075 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209366 6.270741 10.078594 22 6 0 0.686368 5.659836 10.934075 23 6 0 1.889804 5.153204 10.432560 24 6 0 2.181359 5.264837 9.070384 25 6 0 1.275698 5.875484 8.223216 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221333 9.171604 1.995010 28 6 0 1.317703 9.627941 0.693630 29 6 0 0.424064 10.533391 0.153382 30 6 0 -0.604300 11.000359 0.960183 31 6 0 -0.697942 10.542411 2.259043 32 1 0 4.029002 12.289437 4.960276 33 1 0 0.037491 12.824266 3.946808 34 1 0 0.991857 7.854065 5.328289 35 1 0 -2.085134 8.975081 4.125310 36 1 0 -2.727354 7.232237 8.982022 37 1 0 -1.127568 6.672531 10.482516 38 1 0 0.464495 5.577941 11.988014 39 1 0 3.110662 4.872297 8.683980 40 1 0 1.494891 5.956682 7.169173 41 1 0 1.937673 8.464720 2.381700 42 1 0 0.534553 10.864832 -0.868151 43 1 0 -1.328844 11.713578 0.596338 44 1 0 -0.907553 10.831519 5.209447 45 1 0 0.199142 9.921034 6.243299 46 1 0 -0.412083 6.452172 3.721663 47 1 0 -2.178034 6.518118 3.627608 48 1 0 -1.197671 7.387411 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382603 3.401933 5.619258 3.012822 0.000000 6 N 6.201971 4.665515 5.724648 3.113830 1.348680 7 N 7.487695 4.498755 5.767249 4.819059 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523557 9 N 9.328373 12.568327 13.214634 9.002577 10.430043 10 C 7.364380 5.126742 5.782067 4.237969 2.077026 11 C 6.297015 3.287906 5.641473 4.141669 1.342573 12 C 3.966839 2.903793 5.893332 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752974 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243465 9.474305 4.990840 5.951750 18 C 2.538386 6.275023 8.760669 4.097473 5.467120 19 C 8.171588 11.458494 12.308214 7.974237 9.425893 20 C 3.975442 7.546959 9.488467 4.771022 6.242612 21 C 4.688198 8.631950 10.857595 6.108138 7.266972 22 C 6.059624 9.846567 11.669382 6.984875 8.201081 23 C 6.749036 10.107804 11.256597 6.767033 8.246074 24 C 6.283987 9.205560 9.944420 5.592133 7.362143 25 C 4.971896 7.896556 8.988463 4.458905 6.311322 26 C 5.204110 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929592 30 C 6.833825 2.344127 3.602726 4.781191 4.368382 31 C 5.531205 1.355778 4.055056 3.669359 3.334896 32 H 8.283867 6.172146 6.164091 4.913742 3.115231 33 H 6.208948 2.657555 5.894056 4.682684 2.125883 34 H 4.138777 4.753321 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132757 10.547839 6.047865 6.851400 37 H 4.410474 8.649330 11.383078 6.625207 7.512074 38 H 6.753045 10.705004 12.721860 8.011641 9.059218 39 H 7.106785 9.642653 9.787607 5.758645 7.680033 40 H 4.915172 7.283330 7.967000 3.581813 5.776700 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889392 43 H 7.269888 2.557583 4.499277 5.745250 5.020589 44 H 3.696819 2.323796 6.411204 3.345480 2.051442 45 H 3.624947 3.890335 6.706618 2.569249 2.057722 46 H 4.223797 4.805379 5.409644 2.567365 5.213725 47 H 3.538339 4.576948 6.401332 3.903326 5.931490 48 H 4.648434 3.724850 4.678740 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688060 0.000000 9 N 9.806975 12.012245 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862975 0.000000 11 C 2.201372 1.318656 5.760546 11.720536 2.082946 12 C 2.440303 3.587315 3.289160 9.910093 3.468032 13 C 3.198325 4.419680 2.953895 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889047 3.133089 10.287444 6.726725 16 C 4.971774 6.463465 1.301534 8.865646 6.189100 17 C 6.463458 8.097445 2.300813 7.744383 7.715963 18 C 5.740833 7.617396 1.376349 6.843739 7.045107 19 C 8.882422 11.095663 6.465061 1.159412 9.992819 20 C 6.220464 8.289007 2.455742 5.377784 7.515795 21 C 7.228935 9.254529 3.729602 4.819513 8.482137 22 C 7.971744 10.079772 4.867796 3.501345 9.180879 23 C 7.830741 10.036692 5.070827 2.586423 9.011685 24 C 6.910979 9.155688 4.228669 3.501574 8.108620 25 C 6.047363 8.245405 2.849238 4.820629 7.316318 26 C 3.621371 4.165714 4.409969 11.310402 4.258621 27 C 4.000786 4.543350 5.167453 11.524438 4.470030 28 C 4.963110 4.962412 6.510140 12.848777 5.124632 29 C 5.550504 5.068366 7.178638 13.908676 5.572932 30 C 5.280181 4.722967 6.658394 13.740032 5.398832 31 C 4.366489 4.258733 5.336326 12.503064 4.761987 32 H 2.094528 2.144695 6.882990 10.891810 1.077439 33 H 3.224364 2.146997 6.088925 12.467825 3.140531 34 H 3.497291 5.417266 1.961385 8.143442 4.744550 35 H 5.063415 5.866763 3.314894 10.914416 6.005930 36 H 7.351031 8.954518 3.340553 7.705683 8.581949 37 H 7.624729 9.511795 4.075892 5.620153 8.857876 38 H 8.841317 10.899438 5.825718 3.483151 10.018292 39 H 7.088735 9.347387 4.861800 3.484095 8.221047 40 H 5.505112 7.690773 2.492031 5.632001 6.768408 41 H 3.954503 4.918843 4.919463 10.749422 4.542464 42 H 6.461868 5.754192 8.247112 14.916531 6.338719 43 H 6.035443 5.191746 7.413520 14.629838 6.057308 44 H 3.283754 3.899733 3.763641 10.633775 4.107080 45 H 2.618414 4.195357 2.695674 8.930900 3.814471 46 H 5.622655 7.074703 2.924636 9.531948 6.711131 47 H 6.651962 7.841418 3.442842 10.486327 7.718239 48 H 5.879925 6.795551 4.132813 11.228157 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054207 4.644505 4.772236 3.903890 4.682943 18 C 6.703040 4.263519 4.238404 3.656516 4.326019 19 C 10.730357 8.835963 8.881193 8.881432 9.192118 20 C 7.544413 5.242685 5.249833 4.912717 5.438192 21 C 8.531323 6.309971 6.508873 6.131033 6.725139 22 C 9.485423 7.381126 7.567849 7.321310 7.829420 23 C 9.563973 7.548628 7.585051 7.508321 7.869316 24 C 8.698339 6.686790 6.541421 6.558244 6.809041 25 C 7.652545 5.486623 5.287229 5.200078 5.508845 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022649 3.635847 2.525830 3.555054 3.567992 28 C 4.603165 4.771013 3.793503 4.696193 4.572107 29 C 4.614862 5.106158 4.334260 5.072569 5.081136 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702338 4.709074 5.898127 34 H 4.704610 2.636448 1.919521 2.479562 3.009415 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918828 5.584706 5.821980 4.936895 5.688619 37 H 8.707565 6.489473 6.815474 6.306813 7.009143 38 H 10.311738 8.253901 8.534810 8.253650 8.805297 39 H 9.001729 7.131030 6.870038 7.025360 7.144829 40 H 7.110053 4.979911 4.552443 4.566403 4.737553 41 H 4.531186 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192008 5.722789 10.258273 6.734839 27 C 4.828128 7.187931 6.530312 10.534413 7.363124 28 C 6.071582 8.466922 7.874919 11.877293 8.739323 29 C 6.522917 8.911641 8.507865 12.898899 9.517924 30 C 5.829157 8.135071 7.910537 12.682327 9.047120 31 C 4.500093 6.782015 6.560215 11.426454 7.714713 32 H 7.059183 8.501282 7.732630 10.104555 8.038571 33 H 5.474152 7.182683 7.017651 11.440432 8.010795 34 H 2.470419 4.214244 3.203598 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268742 9.801500 6.920578 42 H 7.580111 9.971403 9.579874 13.921219 10.586378 43 H 6.474587 8.684628 8.601609 13.555101 9.809004 44 H 3.044626 4.662558 4.599611 9.535435 5.744032 45 H 2.631744 3.929824 3.455188 7.854350 4.314527 46 H 2.745161 4.782412 4.140494 8.473132 5.014414 47 H 2.699095 4.526511 4.395805 9.382210 5.560868 48 H 3.427876 5.713620 5.374980 10.150558 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885104 6.674500 27 C 8.706678 9.619022 9.369453 8.139128 7.046837 28 C 10.083665 11.000507 10.733002 9.484334 8.412929 29 C 10.820410 11.834005 11.694286 10.505174 9.356474 30 C 10.279625 11.387077 11.407704 10.316563 9.085725 31 C 8.923635 10.050474 10.126518 9.085017 7.826035 32 H 8.965804 9.529485 9.243802 8.345764 7.704950 33 H 8.978220 10.028558 10.214755 9.380414 8.252660 34 H 5.149297 6.027670 5.844189 4.703435 3.517947 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286466 9.087148 8.705446 7.418702 6.423836 42 H 11.894971 12.899906 12.734421 11.525901 10.396915 43 H 10.990491 12.148155 12.253549 11.212370 9.951696 44 H 6.707963 7.877706 8.206667 7.445547 6.197715 45 H 5.310463 6.355987 6.568139 5.796703 4.630931 46 H 6.362750 7.338479 7.212638 6.061726 4.842020 47 H 6.749227 7.894675 8.044729 7.085113 5.784536 48 H 7.780709 8.868338 8.852758 7.736734 6.467190 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138752 5.137770 5.713053 6.259833 6.255394 33 H 3.393771 4.307311 4.736940 4.448329 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256611 9.528869 9.938508 9.113507 37 H 8.326239 9.154259 10.513615 11.135745 10.472761 38 H 10.034509 10.646471 12.028865 12.830302 12.335234 39 H 8.101111 8.172877 9.469770 10.584748 10.536182 40 H 5.845695 6.097747 7.445952 8.444777 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416209 5.388154 5.246160 0.000000 35 H 2.804243 7.004626 4.399276 3.488798 0.000000 36 H 7.763648 9.348693 8.016766 5.250616 5.199770 37 H 9.098685 9.414615 9.050783 5.696845 6.828817 38 H 10.984084 10.350796 10.832938 7.057676 8.936626 39 H 9.377392 8.350046 9.752896 4.963964 8.038072 40 H 7.067306 7.169709 7.724723 2.691089 5.585017 41 H 3.358320 5.064698 5.006585 3.154339 4.414026 42 H 3.376735 6.943431 5.222096 6.904326 5.947149 43 H 2.129379 6.934124 3.784990 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705233 2.395413 3.255553 46 H 4.353278 7.438485 6.391900 2.552958 3.054030 47 H 4.500953 8.579709 6.691632 3.837352 2.508586 48 H 3.199574 7.595333 5.774868 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175925 8.844822 10.138295 7.348479 5.422750 42 H 10.993712 12.213749 13.900975 11.566763 9.466296 43 H 9.610304 11.099062 13.062633 11.485743 9.182455 44 H 5.522575 6.719438 8.685135 7.983154 5.777222 45 H 4.826450 5.503080 7.206568 6.318514 4.272270 46 H 5.800031 6.802177 8.358542 6.287315 3.970817 47 H 5.429684 6.936648 8.818349 7.499728 5.133056 48 H 6.718209 8.072418 9.857031 7.990516 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436931 6.187931 4.651631 4.331887 47 H 4.720232 6.816444 6.074745 4.766735 4.906388 48 H 3.315816 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469217473 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070697259 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3109. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3109. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 2272 2077. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000101 0.000005685 0.000002221 2 9 0.000002887 0.000004296 0.000002014 3 9 -0.000002760 -0.000002413 -0.000001256 4 8 -0.000001054 -0.000001335 -0.000000647 5 7 0.000004787 -0.000001242 0.000000086 6 7 0.000004635 -0.000003730 -0.000000867 7 7 0.000007389 -0.000003095 -0.000000278 8 7 -0.000001438 0.000001274 0.000000309 9 7 -0.000003669 -0.000007434 -0.000003347 10 6 0.000006205 -0.000004735 -0.000001055 11 6 0.000006419 -0.000000897 0.000000402 12 6 0.000003145 0.000000575 0.000000612 13 6 0.000000237 0.000000746 0.000000344 14 6 -0.000001133 0.000003177 0.000001084 15 6 -0.000004047 0.000003393 0.000000817 16 6 -0.000000892 0.000003157 0.000001137 17 6 -0.000000275 0.000004039 0.000001520 18 6 -0.000001098 0.000001706 0.000000507 19 6 -0.000003108 -0.000005970 -0.000002570 20 6 -0.000001621 -0.000000249 -0.000000276 21 6 -0.000000894 -0.000000020 -0.000000148 22 6 -0.000001459 -0.000001850 -0.000000879 23 6 -0.000002675 -0.000003983 -0.000001885 24 6 -0.000003431 -0.000004202 -0.000002115 25 6 -0.000002934 -0.000002341 -0.000001280 26 6 0.000000187 0.000000837 0.000000361 27 6 -0.000001242 -0.000000868 -0.000000515 28 6 -0.000001344 -0.000000752 -0.000000447 29 6 -0.000000066 0.000001024 0.000000391 30 6 0.000001366 0.000002753 0.000001202 31 6 0.000001403 0.000002665 0.000001183 32 1 0.000006586 -0.000006703 -0.000001781 33 1 0.000006850 0.000000893 0.000001178 34 1 -0.000001340 -0.000001179 -0.000000615 35 1 -0.000000119 0.000004767 0.000001819 36 1 0.000000127 0.000004853 0.000001883 37 1 0.000000168 0.000001555 0.000000621 38 1 -0.000000790 -0.000001717 -0.000000732 39 1 -0.000004424 -0.000005845 -0.000002794 40 1 -0.000003516 -0.000002522 -0.000001390 41 1 -0.000002304 -0.000002260 -0.000001155 42 1 -0.000000185 0.000001054 0.000000384 43 1 0.000002425 0.000004158 0.000001904 44 1 0.000004061 0.000002350 0.000001402 45 1 0.000003134 0.000000065 0.000000419 46 1 -0.000005054 0.000001766 0.000000067 47 1 -0.000005001 0.000005047 0.000001338 48 1 -0.000004241 0.000003505 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007434 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000015 Search for a local minimum. Step number 99 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 99 DE= 4.91D-11 DEPred=-3.87D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00185 0.00234 0.00303 0.00349 0.00692 Eigenvalues --- 0.00843 0.01137 0.01356 0.01687 0.01768 Eigenvalues --- 0.01826 0.01895 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02303 0.02312 0.02317 0.02329 0.02556 Eigenvalues --- 0.02602 0.02677 0.03587 0.03857 0.04733 Eigenvalues --- 0.04842 0.04982 0.05383 0.05455 0.05593 Eigenvalues --- 0.05697 0.05954 0.05976 0.06547 0.06988 Eigenvalues --- 0.07551 0.08328 0.08481 0.09608 0.12759 Eigenvalues --- 0.14849 0.15572 0.15852 0.15897 0.15989 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16013 Eigenvalues --- 0.16026 0.16081 0.16177 0.16526 0.17153 Eigenvalues --- 0.19261 0.19494 0.20942 0.22051 0.22253 Eigenvalues --- 0.22838 0.22891 0.23151 0.23628 0.24043 Eigenvalues --- 0.24287 0.24664 0.24953 0.25006 0.25066 Eigenvalues --- 0.25280 0.25636 0.25844 0.26527 0.26617 Eigenvalues --- 0.29551 0.30030 0.30555 0.31314 0.32591 Eigenvalues --- 0.33737 0.34117 0.34851 0.34950 0.34996 Eigenvalues --- 0.35059 0.35131 0.35377 0.35849 0.35951 Eigenvalues --- 0.35988 0.36007 0.36048 0.36064 0.36179 Eigenvalues --- 0.36412 0.36496 0.36632 0.37338 0.38536 Eigenvalues --- 0.39244 0.40370 0.41587 0.42451 0.42928 Eigenvalues --- 0.43255 0.43914 0.46124 0.46255 0.46978 Eigenvalues --- 0.47113 0.47333 0.47638 0.48046 0.48353 Eigenvalues --- 0.48844 0.49516 0.50780 0.52224 0.52826 Eigenvalues --- 0.53569 0.53781 0.54563 0.55817 0.60197 Eigenvalues --- 0.63638 0.67424 1.29140 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-2.88977676D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.84933646D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001138 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 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-0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.336116D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103181 6.706959 2 9 0 -1.697964 11.030862 3.033323 3 9 0 2.321136 9.169676 -0.074244 4 8 0 1.177307 8.315297 4.492336 5 7 0 1.079654 11.286661 4.980767 6 7 0 2.365458 11.070308 5.325491 7 7 0 2.158585 13.025053 4.211875 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577044 4.015026 12.028605 10 6 0 2.968315 12.140077 4.844099 11 6 0 0.977262 12.448358 4.315575 12 6 0 0.046922 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262511 7.089587 3.487092 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170529 7.374855 8.072291 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820726 4.525166 11.313080 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209376 6.270726 10.078592 22 6 0 0.686359 5.659824 10.934074 23 6 0 1.889805 5.153210 10.432564 24 6 0 2.181368 5.264858 9.070391 25 6 0 1.275707 5.875501 8.223221 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221330 9.171602 1.995008 28 6 0 1.317699 9.627940 0.693628 29 6 0 0.424062 10.533393 0.153383 30 6 0 -0.604299 11.000364 0.960186 31 6 0 -0.697941 10.542414 2.259046 32 1 0 4.029011 12.289425 4.960259 33 1 0 0.037495 12.824268 3.946819 34 1 0 0.991856 7.854061 5.328286 35 1 0 -2.085134 8.975085 4.125313 36 1 0 -2.727360 7.232223 8.982018 37 1 0 -1.127585 6.672501 10.482511 38 1 0 0.464479 5.577918 11.988011 39 1 0 3.110679 4.872333 8.683990 40 1 0 1.494906 5.956711 7.169181 41 1 0 1.937668 8.464715 2.381695 42 1 0 0.534550 10.864835 -0.868150 43 1 0 -1.328841 11.713585 0.596344 44 1 0 -0.907546 10.831518 5.209451 45 1 0 0.199150 9.921031 6.243299 46 1 0 -0.412091 6.452173 3.721659 47 1 0 -2.178041 6.518123 3.627608 48 1 0 -1.197679 7.387415 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382614 3.401931 5.619257 3.012823 0.000000 6 N 6.201984 4.665511 5.724640 3.113829 1.348680 7 N 7.487706 4.498751 5.767250 4.819062 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523554 9 N 9.328374 12.568323 13.214639 9.002578 10.430036 10 C 7.364392 5.126737 5.782060 4.237969 2.077026 11 C 6.297024 3.287903 5.641478 4.141673 1.342573 12 C 3.966849 2.903793 5.893332 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752968 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474306 4.990843 5.951759 18 C 2.538386 6.275023 8.760670 4.097474 5.467123 19 C 8.171589 11.458490 12.308218 7.974238 9.425887 20 C 3.975443 7.546958 9.488470 4.771024 6.242612 21 C 4.688198 8.631952 10.857601 6.108144 7.266982 22 C 6.059623 9.846568 11.669388 6.984880 8.201088 23 C 6.749036 10.107801 11.256601 6.767034 8.246069 24 C 6.283987 9.205553 9.944420 5.592129 7.362127 25 C 4.971896 7.896550 8.988462 4.458900 6.311307 26 C 5.204112 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740923 3.611721 2.347430 4.930907 4.929589 30 C 6.833827 2.344127 3.602726 4.781191 4.368379 31 C 5.531208 1.355778 4.055056 3.669359 3.334893 32 H 8.283879 6.172140 6.164081 4.913741 3.115231 33 H 6.208955 2.657555 5.894066 4.682689 2.125883 34 H 4.138779 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047869 6.851411 37 H 4.410473 8.649337 11.383085 6.625217 7.512094 38 H 6.753044 10.705008 12.721867 8.011649 9.059231 39 H 7.106786 9.642643 9.787605 5.758636 7.680009 40 H 4.915174 7.283319 7.966995 3.581801 5.776674 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970602 5.889389 43 H 7.269891 2.557584 4.499277 5.745250 5.020586 44 H 3.696829 2.323796 6.411205 3.345480 2.051442 45 H 3.624960 3.890336 6.706617 2.569249 2.057722 46 H 4.223792 4.805379 5.409643 2.567365 5.213725 47 H 3.538330 4.576948 6.401331 3.903326 5.931490 48 H 4.648429 3.724850 4.678739 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688058 0.000000 9 N 9.806971 12.012238 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862970 0.000000 11 C 2.201372 1.318656 5.760543 11.720528 2.082946 12 C 2.440303 3.587315 3.289157 9.910086 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008187 5.715101 15 C 5.691046 6.889046 3.133093 10.287452 6.726723 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463471 8.097454 2.300813 7.744383 7.715975 18 C 5.740839 7.617399 1.376349 6.843739 7.045112 19 C 8.882419 11.095657 6.465062 1.159412 9.992816 20 C 6.220468 8.289007 2.455742 5.377784 7.515798 21 C 7.228951 9.254541 3.729603 4.819513 8.482153 22 C 7.971757 10.079781 4.867797 3.501345 9.180893 23 C 7.830740 10.036688 5.070827 2.586423 9.011683 24 C 6.910964 9.155671 4.228669 3.501574 8.108604 25 C 6.047348 8.245390 2.849238 4.820629 7.316304 26 C 3.621366 4.165714 4.409969 11.310402 4.258616 27 C 4.000779 4.543350 5.167453 11.524441 4.470025 28 C 4.963102 4.962412 6.510140 12.848780 5.124625 29 C 5.550495 5.068363 7.178638 13.908677 5.572923 30 C 5.280174 4.722963 6.658393 13.740032 5.398823 31 C 4.366483 4.258730 5.336326 12.503063 4.761980 32 H 2.094528 2.144695 6.882990 10.891807 1.077439 33 H 3.224364 2.146997 6.088922 12.467815 3.140531 34 H 3.497290 5.417267 1.961385 8.143442 4.744550 35 H 5.063414 5.866761 3.314893 10.914416 6.005928 36 H 7.351046 8.954529 3.340553 7.705684 8.581964 37 H 7.624756 9.511819 4.075893 5.620153 8.857904 38 H 8.841337 10.899454 5.825719 3.483151 10.018313 39 H 7.088707 9.347360 4.861799 3.484095 8.221018 40 H 5.505082 7.690746 2.492030 5.632002 6.768379 41 H 3.954498 4.918846 4.919463 10.749425 4.542461 42 H 6.461860 5.754189 8.247112 14.916532 6.338710 43 H 6.035436 5.191740 7.413519 14.629837 6.057299 44 H 3.283755 3.899733 3.763636 10.633766 4.107080 45 H 2.618416 4.195357 2.695670 8.930891 3.814472 46 H 5.622653 7.074704 2.924641 9.531958 6.711130 47 H 6.651960 7.841417 3.442846 10.486336 7.718237 48 H 5.879922 6.795550 4.132816 11.228165 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054214 4.644512 4.772239 3.903890 4.682940 18 C 6.703042 4.263520 4.238405 3.656516 4.326020 19 C 10.730349 8.835957 8.881192 8.881433 9.192125 20 C 7.544412 5.242683 5.249833 4.912718 5.438195 21 C 8.531331 6.309977 6.508877 6.131034 6.725140 22 C 9.485428 7.381129 7.567853 7.321311 7.829423 23 C 9.563967 7.548623 7.585050 7.508323 7.869322 24 C 8.698323 6.686777 6.541415 6.558244 6.809050 25 C 7.652530 5.486610 5.287223 5.200079 5.508854 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022653 3.635847 2.525830 3.555054 3.567992 28 C 4.603169 4.771013 3.793503 4.696193 4.572106 29 C 4.614864 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704611 2.636446 1.919520 2.479563 3.009417 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918837 5.584714 5.821984 4.936895 5.688615 37 H 8.707583 6.489487 6.815483 6.306815 7.009141 38 H 10.311749 8.253908 8.534815 8.253652 8.805298 39 H 9.001704 7.131011 6.870029 7.025360 7.144841 40 H 7.110028 4.979889 4.552432 4.566404 4.737566 41 H 4.531190 3.894719 2.722396 3.780376 3.654316 42 H 5.438249 6.153161 5.413612 6.115855 6.037388 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877296 8.739324 29 C 6.522917 8.911642 8.507866 12.898901 9.517925 30 C 5.829158 8.135073 7.910538 12.682326 9.047120 31 C 4.500093 6.782018 6.560215 11.426453 7.714713 32 H 7.059186 8.501296 7.732637 10.104554 8.038576 33 H 5.474153 7.182687 7.017650 11.440423 8.010791 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268743 9.801504 6.920580 42 H 7.580111 9.971404 9.579875 13.921220 10.586380 43 H 6.474588 8.684630 8.601609 13.555099 9.809004 44 H 3.044626 4.662563 4.599610 9.535427 5.744028 45 H 2.631747 3.929834 3.455191 7.854342 4.314524 46 H 2.745161 4.782410 4.140496 8.473142 5.014419 47 H 2.699094 4.526505 4.395806 9.382219 5.560871 48 H 3.427876 5.713617 5.374981 10.150566 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999618 7.885099 6.674496 27 C 8.706684 9.619027 9.369455 8.139126 7.046835 28 C 10.083670 11.000512 10.733005 9.484333 8.412927 29 C 10.820414 11.834009 11.694287 10.505172 9.356471 30 C 10.279629 11.387080 11.407704 10.316559 9.085720 31 C 8.923639 10.050477 10.126517 9.085012 7.826031 32 H 8.965824 9.529501 9.243803 8.345748 7.704935 33 H 8.978224 10.028560 10.214748 9.380398 8.252645 34 H 5.149302 6.027674 5.844190 4.703430 3.517942 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705449 7.418701 6.423834 42 H 11.894975 12.899910 12.734422 11.525899 10.396913 43 H 10.990494 12.148157 12.253548 11.212365 9.951691 44 H 6.707966 7.877707 8.206660 7.445533 6.197702 45 H 5.310470 6.355991 6.568133 5.796687 4.630915 46 H 6.362752 7.338483 7.212647 6.061739 4.842032 47 H 6.749225 7.894676 8.044736 7.085126 5.784548 48 H 7.780711 8.868341 8.852764 7.736743 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138746 5.137763 5.713043 6.259822 6.255383 33 H 3.393777 4.307320 4.736949 4.448337 3.557879 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234995 8.256613 9.528870 9.938510 9.113509 37 H 8.326247 9.154267 10.513622 11.135752 10.472769 38 H 10.034515 10.646479 12.028872 12.830308 12.335239 39 H 8.101104 8.172872 9.469766 10.584743 10.536175 40 H 5.845686 6.097740 7.445946 8.444771 8.270230 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485263 5.324351 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717751 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388154 5.246162 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763650 9.348710 8.016771 5.250619 5.199769 37 H 9.098692 9.414647 9.050796 5.696854 6.828818 38 H 10.984089 10.350822 10.832944 7.057683 8.936626 39 H 9.377384 8.350016 9.752873 4.963956 8.038071 40 H 7.067297 7.169679 7.724701 2.691076 5.585016 41 H 3.358320 5.064693 5.006593 3.154340 4.414026 42 H 3.376735 6.943419 5.222104 6.904326 5.947149 43 H 2.129379 6.934113 3.784993 6.532446 4.530451 44 H 2.971937 5.153367 2.541337 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395411 3.255554 46 H 4.353277 7.438483 6.391903 2.552961 3.054030 47 H 4.500953 8.579707 6.691634 3.837354 2.508586 48 H 3.199574 7.595329 5.774872 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844830 10.138303 7.348475 5.422743 42 H 10.993713 12.213757 13.900981 11.566759 9.466291 43 H 9.610307 11.099069 13.062638 11.485735 9.182447 44 H 5.522581 6.719449 8.685139 7.983135 5.777202 45 H 4.826461 5.503098 7.206576 6.318490 4.272244 46 H 5.800028 6.802175 8.358545 6.287331 3.970834 47 H 5.429677 6.936640 8.818346 7.499745 5.133075 48 H 6.718205 8.072416 9.857033 7.990528 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651630 4.331888 47 H 4.720231 6.816443 6.074745 4.766735 4.906389 48 H 3.315815 5.104014 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468796749 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070276534 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2028. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2028. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 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 0.000000089 0.000005719 0.000002184 2 9 0.000002902 0.000004291 0.000002002 3 9 -0.000002724 -0.000002424 -0.000001287 4 8 -0.000001102 -0.000001347 -0.000000609 5 7 0.000004595 -0.000001278 0.000000085 6 7 0.000004624 -0.000003740 -0.000000834 7 7 0.000007388 -0.000003156 -0.000000257 8 7 -0.000001504 0.000001252 0.000000368 9 7 -0.000003641 -0.000007456 -0.000003327 10 6 0.000006255 -0.000004599 -0.000001114 11 6 0.000006526 -0.000000899 0.000000406 12 6 0.000003149 0.000000555 0.000000606 13 6 0.000000283 0.000000828 0.000000288 14 6 -0.000001132 0.000003188 0.000001088 15 6 -0.000004052 0.000003386 0.000000811 16 6 -0.000000892 0.000003147 0.000001090 17 6 -0.000000201 0.000004022 0.000001546 18 6 -0.000001046 0.000001684 0.000000502 19 6 -0.000003160 -0.000005939 -0.000002609 20 6 -0.000001659 -0.000000220 -0.000000308 21 6 -0.000000840 -0.000000038 -0.000000160 22 6 -0.000001415 -0.000001852 -0.000000878 23 6 -0.000002727 -0.000003957 -0.000001880 24 6 -0.000003453 -0.000004219 -0.000002108 25 6 -0.000002952 -0.000002348 -0.000001249 26 6 0.000000104 0.000000900 0.000000313 27 6 -0.000001324 -0.000000839 -0.000000423 28 6 -0.000001351 -0.000000740 -0.000000465 29 6 -0.000000091 0.000001051 0.000000381 30 6 0.000001346 0.000002727 0.000001289 31 6 0.000001536 0.000002545 0.000001174 32 1 0.000006577 -0.000006705 -0.000001770 33 1 0.000006868 0.000000868 0.000001185 34 1 -0.000001313 -0.000001172 -0.000000640 35 1 -0.000000112 0.000004753 0.000001829 36 1 0.000000119 0.000004851 0.000001901 37 1 0.000000164 0.000001586 0.000000634 38 1 -0.000000772 -0.000001701 -0.000000753 39 1 -0.000004432 -0.000005863 -0.000002792 40 1 -0.000003519 -0.000002539 -0.000001396 41 1 -0.000002286 -0.000002264 -0.000001152 42 1 -0.000000178 0.000001053 0.000000378 43 1 0.000002419 0.000004163 0.000001893 44 1 0.000004095 0.000002344 0.000001410 45 1 0.000003140 0.000000074 0.000000405 46 1 -0.000005060 0.000001768 0.000000063 47 1 -0.000005000 0.000005043 0.000001335 48 1 -0.000004238 0.000003497 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000028 Search for a local minimum. Step number 100 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 100 DE= -1.41D-11 DEPred=-1.34D-12 R= 1.06D+01 Trust test= 1.06D+01 RLast= 3.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 0 Eigenvalues --- 0.00212 0.00233 0.00286 0.00347 0.00694 Eigenvalues --- 0.00843 0.01136 0.01356 0.01687 0.01766 Eigenvalues --- 0.01825 0.01895 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02237 0.02240 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02303 0.02312 0.02318 0.02329 0.02548 Eigenvalues --- 0.02601 0.02679 0.03586 0.03847 0.04734 Eigenvalues --- 0.04840 0.04981 0.05383 0.05453 0.05593 Eigenvalues --- 0.05697 0.05947 0.05983 0.06548 0.06977 Eigenvalues --- 0.07547 0.08301 0.08473 0.09609 0.12751 Eigenvalues --- 0.14809 0.15556 0.15826 0.15899 0.15987 Eigenvalues --- 0.16001 0.16002 0.16003 0.16007 0.16010 Eigenvalues --- 0.16026 0.16079 0.16177 0.16494 0.17146 Eigenvalues --- 0.19261 0.19494 0.20976 0.22052 0.22263 Eigenvalues --- 0.22829 0.22890 0.23148 0.23625 0.24058 Eigenvalues --- 0.24308 0.24674 0.24955 0.25006 0.25070 Eigenvalues --- 0.25286 0.25635 0.25836 0.26509 0.26620 Eigenvalues --- 0.29509 0.30028 0.30547 0.31290 0.32573 Eigenvalues --- 0.33735 0.34153 0.34847 0.34946 0.34995 Eigenvalues --- 0.35055 0.35128 0.35376 0.35848 0.35950 Eigenvalues --- 0.35989 0.36009 0.36048 0.36061 0.36179 Eigenvalues --- 0.36413 0.36496 0.36635 0.37340 0.38560 Eigenvalues --- 0.39248 0.40373 0.41557 0.42462 0.42927 Eigenvalues --- 0.43239 0.43883 0.46126 0.46257 0.46974 Eigenvalues --- 0.47084 0.47338 0.47636 0.48027 0.48354 Eigenvalues --- 0.48846 0.49511 0.50767 0.52245 0.52811 Eigenvalues --- 0.53545 0.53777 0.54564 0.55831 0.60192 Eigenvalues --- 0.63639 0.67494 1.29116 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-1.71697813D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.12076093D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003023 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00001 -0.00001 -1.34747 D15 2.79713 -0.00000 0.00000 -0.00001 -0.00001 2.79712 D16 0.75016 -0.00000 0.00000 -0.00001 -0.00001 0.75014 D17 1.70792 -0.00000 0.00000 -0.00001 -0.00001 1.70791 D18 -0.43067 -0.00000 0.00000 -0.00001 -0.00001 -0.43069 D19 -2.47765 -0.00000 0.00000 -0.00001 -0.00001 -2.47766 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.011676D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103205 6.706966 2 9 0 -1.697975 11.030848 3.033311 3 9 0 2.321154 9.169687 -0.074234 4 8 0 1.177311 8.315311 4.492344 5 7 0 1.079637 11.286671 4.980771 6 7 0 2.365438 11.070330 5.325518 7 7 0 2.158570 13.025063 4.211881 8 7 0 -0.480506 7.326294 6.511771 9 7 0 3.577037 4.014993 12.028589 10 6 0 2.968295 12.140098 4.844126 11 6 0 0.977249 12.448361 4.315567 12 6 0 0.046908 10.313804 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258127 8.319256 4.395879 15 6 0 -1.262494 7.089578 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170517 7.374880 8.072298 18 6 0 -0.877199 7.027847 7.795477 19 6 0 2.820721 4.525140 11.313068 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209350 6.270767 10.078598 22 6 0 0.686383 5.659857 10.934077 23 6 0 1.889803 5.153194 10.432555 24 6 0 2.181343 5.264801 9.070374 25 6 0 1.275685 5.875453 8.223207 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221339 9.171609 1.995013 28 6 0 1.317710 9.627944 0.693632 29 6 0 0.424067 10.533388 0.153381 30 6 0 -0.604301 11.000353 0.960178 31 6 0 -0.697945 10.542406 2.259039 32 1 0 4.028988 12.289455 4.960302 33 1 0 0.037485 12.824261 3.946792 34 1 0 0.991859 7.854071 5.328292 35 1 0 -2.085134 8.975073 4.125305 36 1 0 -2.727344 7.232257 8.982029 37 1 0 -1.127538 6.672582 10.482524 38 1 0 0.464520 5.577982 11.988020 39 1 0 3.110634 4.872238 8.683964 40 1 0 1.494865 5.956633 7.169161 41 1 0 1.937682 8.464729 2.381706 42 1 0 0.534558 10.864828 -0.868152 43 1 0 -1.328848 11.713567 0.596331 44 1 0 -0.907563 10.831519 5.209440 45 1 0 0.199130 9.921039 6.243299 46 1 0 -0.412071 6.452170 3.721669 47 1 0 -2.178022 6.518110 3.627607 48 1 0 -1.197658 7.387403 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382586 3.401938 5.619258 3.012820 0.000000 6 N 6.201952 4.665522 5.724659 3.113832 1.348680 7 N 7.487679 4.498762 5.767247 4.819055 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523560 9 N 9.328373 12.568334 13.214630 9.002578 10.430055 10 C 7.364361 5.126750 5.782076 4.237968 2.077026 11 C 6.297001 3.287910 5.641466 4.141664 1.342573 12 C 3.966824 2.903794 5.893332 2.414965 1.442444 13 C 3.993445 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822669 15 C 3.752984 3.991136 5.463738 2.909570 5.033114 16 C 1.731166 4.206406 7.104379 2.955945 4.301181 17 C 1.711870 6.243460 9.474304 4.990835 5.951736 18 C 2.538386 6.275023 8.760667 4.097470 5.467116 19 C 8.171588 11.458500 12.308209 7.974237 9.425903 20 C 3.975442 7.546961 9.488465 4.771020 6.242613 21 C 4.688198 8.631944 10.857587 6.108127 7.266954 22 C 6.059624 9.846563 11.669374 6.984867 8.201069 23 C 6.749035 10.107808 11.256593 6.767033 8.246082 24 C 6.283986 9.205571 9.944422 5.592141 7.362169 25 C 4.971894 7.896567 8.988465 4.458915 6.311347 26 C 5.204105 2.363733 3.615437 2.349629 2.869893 27 C 6.352217 3.613478 2.343370 2.640426 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603001 29 C 7.740919 3.611721 2.347430 4.930908 4.929595 30 C 6.833821 2.344127 3.602726 4.781191 4.368386 31 C 5.531199 1.355778 4.055056 3.669359 3.334900 32 H 8.283847 6.172155 6.164105 4.913742 3.115231 33 H 6.208937 2.657555 5.894040 4.682677 2.125882 34 H 4.138773 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359778 6.090105 3.348664 4.011369 36 H 2.442370 7.132752 10.547837 6.047860 6.851383 37 H 4.410474 8.649316 11.383064 6.625190 7.512039 38 H 6.753046 10.704997 12.721847 8.011629 9.059196 39 H 7.106784 9.642671 9.787614 5.758660 7.680075 40 H 4.915170 7.283347 7.967009 3.581836 5.776744 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889395 43 H 7.269883 2.557583 4.499277 5.745250 5.020593 44 H 3.696804 2.323795 6.411202 3.345480 2.051443 45 H 3.624927 3.890335 6.706619 2.569250 2.057722 46 H 4.223805 4.805380 5.409648 2.567366 5.213726 47 H 3.538355 4.576946 6.401333 3.903327 5.931490 48 H 4.648443 3.724851 4.678741 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688062 0.000000 9 N 9.806983 12.012258 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862984 0.000000 11 C 2.201372 1.318656 5.760550 11.720551 2.082946 12 C 2.440303 3.587315 3.289166 9.910105 3.468032 13 C 3.198329 4.419679 2.953897 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889047 3.133084 10.287433 6.726727 16 C 4.971770 6.463463 1.301534 8.865646 6.189097 17 C 6.463439 8.097431 2.300813 7.744383 7.715944 18 C 5.740824 7.617391 1.376348 6.843739 7.045098 19 C 8.882429 11.095674 6.465061 1.159412 9.992826 20 C 6.220459 8.289006 2.455742 5.377784 7.515791 21 C 7.228908 9.254508 3.729600 4.819513 8.482109 22 C 7.971723 10.079757 4.867795 3.501345 9.180858 23 C 7.830744 10.036700 5.070826 2.586424 9.011688 24 C 6.911006 9.155716 4.228669 3.501574 8.108648 25 C 6.047388 8.245431 2.849238 4.820629 7.316344 26 C 3.621380 4.165715 4.409970 11.310404 4.258627 27 C 4.000795 4.543347 5.167453 11.524437 4.470036 28 C 4.963121 4.962412 6.510139 12.848775 5.124641 29 C 5.550516 5.068369 7.178638 13.908676 5.572943 30 C 5.280192 4.722973 6.658394 13.740035 5.398843 31 C 4.366498 4.258738 5.336328 12.503068 4.761996 32 H 2.094528 2.144695 6.882991 10.891817 1.077439 33 H 3.224364 2.146997 6.088930 12.467842 3.140531 34 H 3.497292 5.417264 1.961385 8.143442 4.744549 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351007 8.954500 3.340553 7.705682 8.581926 37 H 7.624682 9.511755 4.075889 5.620154 8.857828 38 H 8.841284 10.899410 5.825716 3.483151 10.018257 39 H 7.088782 9.347433 4.861801 3.484094 8.221096 40 H 5.505162 7.690820 2.492033 5.632002 6.768458 41 H 3.954511 4.918838 4.919462 10.749418 4.542467 42 H 6.461881 5.754195 8.247112 14.916530 6.338731 43 H 6.035454 5.191753 7.413520 14.629842 6.057320 44 H 3.283754 3.899734 3.763648 10.633789 4.107080 45 H 2.618411 4.195357 2.695679 8.930914 3.814470 46 H 5.622658 7.074703 2.924628 9.531933 6.711133 47 H 6.651964 7.841418 3.442837 10.486315 7.718241 48 H 5.879930 6.795551 4.132807 11.228145 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365698 2.892103 2.503811 1.499647 2.477763 17 C 7.054196 4.644494 4.772231 3.903890 4.682948 18 C 6.703038 4.263517 4.238402 3.656515 4.326017 19 C 10.730369 8.835974 8.881196 8.881430 9.192108 20 C 7.544415 5.242688 5.249833 4.912716 5.438187 21 C 8.531308 6.309959 6.508865 6.131030 6.725139 22 C 9.485413 7.381120 7.567844 7.321308 7.829417 23 C 9.563983 7.548637 7.585053 7.508320 7.869307 24 C 8.698366 6.686813 6.541430 6.558243 6.809027 25 C 7.652570 5.486645 5.287240 5.200078 5.508831 26 C 3.289615 2.527682 1.516853 2.516190 3.004269 27 C 4.022643 3.635847 2.525830 3.555055 3.567994 28 C 4.603160 4.771013 3.793503 4.696194 4.572108 29 C 4.614859 5.106158 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406791 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702332 4.709072 5.898123 34 H 4.704608 2.636449 1.919521 2.479562 3.009413 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918814 5.584693 5.821975 4.936895 5.688626 37 H 8.707532 6.489447 6.815459 6.306809 7.009147 38 H 10.311718 8.253887 8.534800 8.253647 8.805297 39 H 9.001771 7.131064 6.870054 7.025360 7.144810 40 H 7.110096 4.979948 4.552464 4.566404 4.737532 41 H 4.531178 3.894718 2.722396 3.780377 3.654319 42 H 5.438244 6.153161 5.413612 6.115856 6.037390 43 H 4.437423 5.042186 4.676268 5.095382 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183626 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828128 7.187929 6.530310 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739321 29 C 6.522917 8.911638 8.507864 12.898899 9.517923 30 C 5.829157 8.135068 7.910536 12.682329 9.047119 31 C 4.500092 6.782012 6.560214 11.426458 7.714713 32 H 7.059179 8.501261 7.732619 10.104559 8.038563 33 H 5.474152 7.182676 7.017651 11.440447 8.010800 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677025 4.580287 2.144395 41 H 4.847977 7.102669 6.268740 9.801497 6.920575 42 H 7.580110 9.971401 9.579872 13.921218 10.586377 43 H 6.474586 8.684625 8.601608 13.555104 9.809004 44 H 3.044626 4.662549 4.599611 9.535449 5.744038 45 H 2.631740 3.929809 3.455185 7.854363 4.314530 46 H 2.745160 4.782416 4.140490 8.473118 5.014406 47 H 2.699096 4.526521 4.395806 9.382199 5.560864 48 H 3.427877 5.713625 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053883 8.999618 7.885111 6.674508 27 C 8.706670 9.619014 9.369451 8.139133 7.046843 28 C 10.083657 11.000499 10.733000 9.484338 8.412934 29 C 10.820402 11.833999 11.694285 10.505180 9.356480 30 C 10.279618 11.387072 11.407705 10.316571 9.085732 31 C 8.923628 10.050469 10.126520 9.085026 7.826044 32 H 8.965772 9.529458 9.243803 8.345792 7.704975 33 H 8.978210 10.028554 10.214768 9.380440 8.252684 34 H 5.149288 6.027662 5.844189 4.703442 3.517957 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286457 9.087139 8.705442 7.418705 6.423840 42 H 11.894963 12.899899 12.734420 11.525906 10.396920 43 H 10.990484 12.148150 12.253551 11.212379 9.951704 44 H 6.707955 7.877704 8.206678 7.445569 6.197738 45 H 5.310449 6.355981 6.568150 5.796730 4.630958 46 H 6.362748 7.338473 7.212625 6.061707 4.842001 47 H 6.749232 7.894676 8.044719 7.085094 5.784517 48 H 7.780708 8.868333 8.852748 7.736719 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138761 5.137780 5.713067 6.259849 6.255409 33 H 3.393761 4.307298 4.736926 4.448316 3.557863 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256608 9.528867 9.938506 9.113504 37 H 8.326224 9.154245 10.513601 11.135731 10.472748 38 H 10.034499 10.646460 12.028853 12.830291 12.335225 39 H 8.101125 8.172888 9.469780 10.584759 10.536195 40 H 5.845711 6.097761 7.445964 8.444790 8.270252 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360046 3.611747 4.716639 5.485266 5.324354 47 H 3.995958 4.611082 5.522627 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717770 0.000000 33 H 2.931933 4.152748 0.000000 34 H 4.416209 5.388154 5.246157 0.000000 35 H 2.804243 7.004629 4.399276 3.488798 0.000000 36 H 7.763643 9.348666 8.016758 5.250611 5.199770 37 H 9.098671 9.414561 9.050759 5.696830 6.828813 38 H 10.984075 10.350754 10.832925 7.057666 8.936624 39 H 9.377407 8.350099 9.752934 4.963978 8.038074 40 H 7.067322 7.169761 7.724761 2.691112 5.585019 41 H 3.358320 5.064705 5.006572 3.154339 4.414027 42 H 3.376735 6.943449 5.222083 6.904325 5.947149 43 H 2.129379 6.934140 3.784983 6.532446 4.530450 44 H 2.971935 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682230 3.705235 2.395416 3.255551 46 H 4.353279 7.438488 6.391895 2.552956 3.054030 47 H 4.500952 8.579712 6.691629 3.837351 2.508585 48 H 3.199574 7.595339 5.774862 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844808 10.138283 7.348488 5.422763 42 H 10.993710 12.213736 13.900965 11.566774 9.466308 43 H 9.610300 11.099049 13.062625 11.485757 9.182469 44 H 5.522564 6.719417 8.685126 7.983186 5.777256 45 H 4.826432 5.503050 7.206553 6.318552 4.272314 46 H 5.800036 6.802179 8.358540 6.287290 3.970789 47 H 5.429696 6.936661 8.818355 7.499702 5.133026 48 H 6.718215 8.072421 9.857030 7.990497 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371533 6.436934 6.187933 4.651631 4.331886 47 H 4.720234 6.816444 6.074744 4.766735 4.906386 48 H 3.315816 5.104015 4.705300 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469571950 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071051733 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3135 1777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.96D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000085 0.000005637 0.000002255 2 9 0.000002867 0.000004313 0.000002045 3 9 -0.000002795 -0.000002411 -0.000001218 4 8 -0.000000949 -0.000001318 -0.000000743 5 7 0.000005021 -0.000001295 0.000000159 6 7 0.000004613 -0.000003673 -0.000000952 7 7 0.000007505 -0.000002938 -0.000000313 8 7 -0.000001421 0.000001272 0.000000298 9 7 -0.000003593 -0.000007487 -0.000003266 10 6 0.000006120 -0.000004909 -0.000000978 11 6 0.000006239 -0.000000984 0.000000406 12 6 0.000003108 0.000000622 0.000000618 13 6 0.000000158 0.000000680 0.000000458 14 6 -0.000001081 0.000003198 0.000001046 15 6 -0.000004054 0.000003370 0.000000807 16 6 -0.000000863 0.000003184 0.000001210 17 6 -0.000000313 0.000004023 0.000001498 18 6 -0.000001155 0.000001785 0.000000471 19 6 -0.000003463 -0.000005711 -0.000002926 20 6 -0.000001605 -0.000000264 -0.000000315 21 6 -0.000000891 -0.000000066 -0.000000012 22 6 -0.000001252 -0.000001981 -0.000000932 23 6 -0.000002563 -0.000004054 -0.000001813 24 6 -0.000003427 -0.000004214 -0.000001841 25 6 -0.000002835 -0.000002373 -0.000001261 26 6 0.000000243 0.000000752 0.000000469 27 6 -0.000001113 -0.000000915 -0.000000650 28 6 -0.000001428 -0.000000670 -0.000000480 29 6 0.000000009 0.000000943 0.000000442 30 6 0.000001444 0.000002759 0.000001072 31 6 0.000001243 0.000002809 0.000001139 32 1 0.000006603 -0.000006699 -0.000001804 33 1 0.000006808 0.000000951 0.000001172 34 1 -0.000001383 -0.000001222 -0.000000562 35 1 -0.000000139 0.000004792 0.000001804 36 1 0.000000119 0.000004867 0.000001858 37 1 0.000000135 0.000001514 0.000000614 38 1 -0.000000825 -0.000001724 -0.000000788 39 1 -0.000004464 -0.000005785 -0.000002800 40 1 -0.000003501 -0.000002489 -0.000001413 41 1 -0.000002322 -0.000002272 -0.000001142 42 1 -0.000000202 0.000001052 0.000000421 43 1 0.000002428 0.000004157 0.000001921 44 1 0.000004049 0.000002359 0.000001395 45 1 0.000003127 0.000000072 0.000000406 46 1 -0.000005039 0.000001771 0.000000076 47 1 -0.000005001 0.000005053 0.000001344 48 1 -0.000004248 0.000003519 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000329 RMS 0.000000074 Search for a local minimum. Step number 101 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 101 DE= -6.82D-12 DEPred=-1.01D-11 R= 6.74D-01 Trust test= 6.74D-01 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 0 Eigenvalues --- 0.00136 0.00234 0.00322 0.00404 0.00690 Eigenvalues --- 0.00861 0.01148 0.01373 0.01686 0.01768 Eigenvalues --- 0.01827 0.01900 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02305 0.02312 0.02319 0.02331 0.02565 Eigenvalues --- 0.02603 0.02682 0.03587 0.03866 0.04737 Eigenvalues --- 0.04841 0.04978 0.05393 0.05460 0.05595 Eigenvalues --- 0.05697 0.05966 0.05987 0.06558 0.07003 Eigenvalues --- 0.07579 0.08326 0.08488 0.09615 0.12767 Eigenvalues --- 0.14829 0.15564 0.15857 0.15898 0.15990 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16016 Eigenvalues --- 0.16027 0.16082 0.16178 0.16519 0.17141 Eigenvalues --- 0.19248 0.19524 0.21026 0.22051 0.22261 Eigenvalues --- 0.22850 0.22906 0.23144 0.23629 0.24083 Eigenvalues --- 0.24321 0.24721 0.24956 0.25008 0.25065 Eigenvalues --- 0.25302 0.25655 0.25851 0.26541 0.26668 Eigenvalues --- 0.29539 0.30032 0.30578 0.31390 0.32590 Eigenvalues --- 0.33762 0.34156 0.34852 0.34951 0.34998 Eigenvalues --- 0.35058 0.35135 0.35386 0.35850 0.35951 Eigenvalues --- 0.35988 0.36007 0.36047 0.36065 0.36180 Eigenvalues --- 0.36412 0.36495 0.36639 0.37358 0.38569 Eigenvalues --- 0.39347 0.40499 0.41571 0.42462 0.42932 Eigenvalues --- 0.43256 0.43995 0.46133 0.46248 0.47001 Eigenvalues --- 0.47104 0.47339 0.47648 0.48027 0.48356 Eigenvalues --- 0.48845 0.49526 0.50834 0.52216 0.52854 Eigenvalues --- 0.53618 0.53794 0.54573 0.55786 0.60179 Eigenvalues --- 0.63643 0.67153 1.29151 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-1.22009232D-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: 0.27937 0.72063 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000134 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-3.473764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103188 6.706961 2 9 0 -1.697968 11.030858 3.033320 3 9 0 2.321140 9.169678 -0.074242 4 8 0 1.177308 8.315301 4.492339 5 7 0 1.079649 11.286664 4.980768 6 7 0 2.365453 11.070314 5.325499 7 7 0 2.158582 13.025055 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015017 12.028600 10 6 0 2.968310 12.140083 4.844107 11 6 0 0.977260 12.448359 4.315572 12 6 0 0.046918 10.313800 5.240856 13 6 0 0.063483 9.133607 4.239504 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262506 7.089585 3.487092 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170526 7.374862 8.072293 18 6 0 -0.877203 7.027843 7.795476 19 6 0 2.820724 4.525159 11.313077 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209369 6.270736 10.078594 22 6 0 0.686365 5.659832 10.934074 23 6 0 1.889804 5.153206 10.432561 24 6 0 2.181362 5.264843 9.070386 25 6 0 1.275701 5.875489 8.223218 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221332 9.171604 1.995009 28 6 0 1.317701 9.627940 0.693629 29 6 0 0.424063 10.533391 0.153382 30 6 0 -0.604300 11.000361 0.960184 31 6 0 -0.697942 10.542412 2.259043 32 1 0 4.029005 12.289433 4.960272 33 1 0 0.037493 12.824266 3.946810 34 1 0 0.991857 7.854064 5.328288 35 1 0 -2.085134 8.975082 4.125311 36 1 0 -2.727355 7.232233 8.982021 37 1 0 -1.127573 6.672521 10.482514 38 1 0 0.464489 5.577933 11.988013 39 1 0 3.110667 4.872309 8.683983 40 1 0 1.494896 5.956692 7.169176 41 1 0 1.937672 8.464719 2.381698 42 1 0 0.534552 10.864833 -0.868151 43 1 0 -1.328843 11.713580 0.596340 44 1 0 -0.907551 10.831519 5.209448 45 1 0 0.199144 9.921033 6.243299 46 1 0 -0.412085 6.452173 3.721662 47 1 0 -2.178036 6.518120 3.627608 48 1 0 -1.197674 7.387412 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382606 3.401933 5.619258 3.012822 0.000000 6 N 6.201975 4.665515 5.724647 3.113830 1.348680 7 N 7.487699 4.498755 5.767249 4.819059 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523556 9 N 9.328374 12.568326 13.214636 9.002578 10.430042 10 C 7.364383 5.126741 5.782066 4.237969 2.077026 11 C 6.297018 3.287905 5.641474 4.141670 1.342573 12 C 3.966842 2.903793 5.893332 2.414965 1.442444 13 C 3.993453 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752973 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243466 9.474305 4.990841 5.951753 18 C 2.538386 6.275024 8.760669 4.097473 5.467121 19 C 8.171588 11.458493 12.308215 7.974237 9.425891 20 C 3.975442 7.546959 9.488468 4.771023 6.242612 21 C 4.688198 8.631951 10.857597 6.108140 7.266975 22 C 6.059624 9.846567 11.669385 6.984877 8.201083 23 C 6.749036 10.107803 11.256599 6.767034 8.246073 24 C 6.283987 9.205558 9.944420 5.592132 7.362138 25 C 4.971896 7.896554 8.988462 4.458904 6.311318 26 C 5.204110 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929592 30 C 6.833825 2.344127 3.602726 4.781191 4.368381 31 C 5.531206 1.355778 4.055056 3.669359 3.334895 32 H 8.283870 6.172145 6.164090 4.913742 3.115231 33 H 6.208951 2.657555 5.894057 4.682685 2.125883 34 H 4.138777 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132758 10.547839 6.047866 6.851403 37 H 4.410473 8.649332 11.383080 6.625210 7.512081 38 H 6.753044 10.705005 12.721862 8.011644 9.059223 39 H 7.106785 9.642650 9.787607 5.758642 7.680026 40 H 4.915173 7.283327 7.966998 3.581810 5.776692 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889391 43 H 7.269889 2.557583 4.499277 5.745250 5.020588 44 H 3.696822 2.323796 6.411204 3.345480 2.051442 45 H 3.624951 3.890336 6.706618 2.569249 2.057722 46 H 4.223796 4.805379 5.409644 2.567365 5.213725 47 H 3.538336 4.576948 6.401331 3.903326 5.931490 48 H 4.648433 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688059 0.000000 9 N 9.806974 12.012243 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862973 0.000000 11 C 2.201372 1.318656 5.760545 11.720534 2.082946 12 C 2.440303 3.587315 3.289159 9.910092 3.468032 13 C 3.198325 4.419680 2.953895 9.960677 4.224033 14 C 4.643580 5.818272 2.463264 10.008187 5.715101 15 C 5.691048 6.889046 3.133090 10.287446 6.726724 16 C 4.971774 6.463466 1.301534 8.865647 6.189101 17 C 6.463462 8.097448 2.300813 7.744383 7.715966 18 C 5.740834 7.617397 1.376349 6.843739 7.045108 19 C 8.882421 11.095661 6.465061 1.159412 9.992818 20 C 6.220465 8.289007 2.455742 5.377784 7.515796 21 C 7.228939 9.254533 3.729602 4.819513 8.482141 22 C 7.971748 10.079775 4.867797 3.501345 9.180883 23 C 7.830741 10.036691 5.070827 2.586423 9.011684 24 C 6.910974 9.155682 4.228669 3.501574 8.108615 25 C 6.047358 8.245400 2.849238 4.820629 7.316313 26 C 3.621370 4.165714 4.409969 11.310402 4.258620 27 C 4.000785 4.543349 5.167453 11.524440 4.470029 28 C 4.963109 4.962412 6.510140 12.848778 5.124630 29 C 5.550503 5.068365 7.178638 13.908677 5.572930 30 C 5.280180 4.722966 6.658394 13.740033 5.398830 31 C 4.366488 4.258732 5.336326 12.503064 4.761986 32 H 2.094528 2.144695 6.882990 10.891809 1.077439 33 H 3.224364 2.146997 6.088925 12.467823 3.140531 34 H 3.497290 5.417266 1.961385 8.143442 4.744550 35 H 5.063415 5.866762 3.314894 10.914416 6.005930 36 H 7.351035 8.954521 3.340553 7.705683 8.581953 37 H 7.624737 9.511803 4.075892 5.620153 8.857884 38 H 8.841323 10.899443 5.825718 3.483151 10.018299 39 H 7.088726 9.347378 4.861800 3.484095 8.221037 40 H 5.505102 7.690764 2.492031 5.632002 6.768398 41 H 3.954503 4.918844 4.919463 10.749423 4.542463 42 H 6.461867 5.754191 8.247112 14.916532 6.338717 43 H 6.035442 5.191744 7.413519 14.629838 6.057306 44 H 3.283754 3.899733 3.763640 10.633773 4.107080 45 H 2.618414 4.195357 2.695672 8.930898 3.814471 46 H 5.622654 7.074703 2.924638 9.531951 6.711131 47 H 6.651962 7.841417 3.442843 10.486330 7.718239 48 H 5.879925 6.795551 4.132814 11.228159 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054209 4.644507 4.772237 3.903890 4.682942 18 C 6.703041 4.263520 4.238404 3.656516 4.326019 19 C 10.730355 8.835962 8.881193 8.881432 9.192120 20 C 7.544413 5.242685 5.249833 4.912717 5.438193 21 C 8.531326 6.309973 6.508874 6.131033 6.725139 22 C 9.485425 7.381128 7.567851 7.321310 7.829421 23 C 9.563972 7.548627 7.585051 7.508322 7.869318 24 C 8.698334 6.686787 6.541419 6.558244 6.809044 25 C 7.652540 5.486619 5.287228 5.200079 5.508848 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022649 3.635847 2.525830 3.555054 3.567992 28 C 4.603166 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702338 4.709075 5.898127 34 H 4.704610 2.636447 1.919520 2.479563 3.009415 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918831 5.584708 5.821981 4.936895 5.688618 37 H 8.707571 6.489478 6.815477 6.306813 7.009142 38 H 10.311742 8.253904 8.534812 8.253651 8.805297 39 H 9.001721 7.131025 6.870036 7.025360 7.144833 40 H 7.110045 4.979904 4.552440 4.566404 4.737557 41 H 4.531186 3.894719 2.722396 3.780376 3.654316 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437421 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071582 8.466922 7.874919 11.877295 8.739323 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426454 7.714713 32 H 7.059184 8.501286 7.732632 10.104554 8.038572 33 H 5.474153 7.182685 7.017651 11.440430 8.010794 34 H 2.470419 4.214245 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032635 2.677026 4.580286 2.144395 41 H 4.847977 7.102672 6.268742 9.801502 6.920579 42 H 7.580111 9.971403 9.579874 13.921219 10.586379 43 H 6.474587 8.684629 8.601609 13.555101 9.809004 44 H 3.044626 4.662560 4.599611 9.535434 5.744032 45 H 2.631745 3.929827 3.455189 7.854348 4.314526 46 H 2.745161 4.782411 4.140494 8.473135 5.014416 47 H 2.699094 4.526509 4.395805 9.382213 5.560869 48 H 3.427876 5.713619 5.374980 10.150561 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015544 9.053891 8.999618 7.885102 6.674499 27 C 8.706680 9.619024 9.369454 8.139127 7.046837 28 C 10.083667 11.000509 10.733003 9.484334 8.412928 29 C 10.820411 11.834007 11.694286 10.505173 9.356473 30 C 10.279626 11.387078 11.407704 10.316562 9.085723 31 C 8.923637 10.050476 10.126518 9.085016 7.826034 32 H 8.965810 9.529489 9.243802 8.345758 7.704944 33 H 8.978222 10.028560 10.214754 9.380409 8.252655 34 H 5.149299 6.027671 5.844190 4.703433 3.517946 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286468 9.087150 8.705447 7.418702 6.423836 42 H 11.894972 12.899907 12.734422 11.525901 10.396915 43 H 10.990492 12.148156 12.253549 11.212369 9.951694 44 H 6.707964 7.877707 8.206665 7.445543 6.197712 45 H 5.310465 6.355989 6.568138 5.796699 4.630926 46 H 6.362751 7.338480 7.212640 6.061730 4.842023 47 H 6.749227 7.894675 8.044731 7.085117 5.784539 48 H 7.780710 8.868338 8.852760 7.736737 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138751 5.137769 5.713051 6.259831 6.255392 33 H 3.393772 4.307313 4.736942 4.448330 3.557874 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256611 9.528869 9.938509 9.113508 37 H 8.326241 9.154262 10.513617 11.135747 10.472764 38 H 10.034512 10.646474 12.028867 12.830304 12.335236 39 H 8.101109 8.172876 9.469769 10.584747 10.536180 40 H 5.845692 6.097745 7.445950 8.444775 8.270236 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360044 3.611743 4.716635 5.485263 5.324352 47 H 3.995958 4.611080 5.522626 5.913000 5.448145 48 H 2.664146 3.038888 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416209 5.388154 5.246160 0.000000 35 H 2.804243 7.004626 4.399276 3.488798 0.000000 36 H 7.763648 9.348698 8.016769 5.250617 5.199770 37 H 9.098687 9.414624 9.050789 5.696848 6.828817 38 H 10.984086 10.350804 10.832941 7.057679 8.936626 39 H 9.377389 8.350036 9.752889 4.963962 8.038072 40 H 7.067303 7.169699 7.724716 2.691085 5.585016 41 H 3.358320 5.064697 5.006586 3.154339 4.414026 42 H 3.376735 6.943429 5.222097 6.904326 5.947149 43 H 2.129379 6.934122 3.784990 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395413 3.255553 46 H 4.353278 7.438484 6.391900 2.552959 3.054030 47 H 4.500953 8.579709 6.691632 3.837353 2.508586 48 H 3.199574 7.595332 5.774869 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263639 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175926 8.844824 10.138298 7.348478 5.422748 42 H 10.993713 12.213752 13.900977 11.566762 9.466295 43 H 9.610305 11.099064 13.062635 11.485740 9.182453 44 H 5.522577 6.719442 8.685137 7.983149 5.777216 45 H 4.826453 5.503086 7.206571 6.318507 4.272262 46 H 5.800030 6.802176 8.358543 6.287320 3.970822 47 H 5.429682 6.936645 8.818348 7.499734 5.133062 48 H 6.718208 8.072417 9.857032 7.990520 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187931 4.651631 4.331888 47 H 4.720232 6.816443 6.074745 4.766735 4.906388 48 H 3.315815 5.104013 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468823466 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070303256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1148. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1148. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000149 0.000005688 0.000002187 2 9 0.000002923 0.000004282 0.000001985 3 9 -0.000002704 -0.000002433 -0.000001303 4 8 -0.000001083 -0.000001337 -0.000000634 5 7 0.000004655 -0.000001202 0.000000040 6 7 0.000004614 -0.000003764 -0.000000827 7 7 0.000007369 -0.000003140 -0.000000268 8 7 -0.000001471 0.000001270 0.000000277 9 7 -0.000003625 -0.000007471 -0.000003305 10 6 0.000006261 -0.000004622 -0.000001102 11 6 0.000006469 -0.000000945 0.000000440 12 6 0.000003144 0.000000564 0.000000604 13 6 0.000000251 0.000000816 0.000000266 14 6 -0.000001135 0.000003182 0.000001107 15 6 -0.000004048 0.000003391 0.000000810 16 6 -0.000000941 0.000003191 0.000001064 17 6 -0.000000257 0.000004035 0.000001531 18 6 -0.000001090 0.000001683 0.000000596 19 6 -0.000003250 -0.000005868 -0.000002708 20 6 -0.000001637 -0.000000236 -0.000000288 21 6 -0.000000851 -0.000000034 -0.000000125 22 6 -0.000001375 -0.000001873 -0.000000902 23 6 -0.000002673 -0.000003994 -0.000001838 24 6 -0.000003441 -0.000004230 -0.000002039 25 6 -0.000002924 -0.000002362 -0.000001257 26 6 0.000000130 0.000000899 0.000000297 27 6 -0.000001344 -0.000000832 -0.000000398 28 6 -0.000001341 -0.000000765 -0.000000418 29 6 -0.000000088 0.000001058 0.000000351 30 6 0.000001315 0.000002745 0.000001308 31 6 0.000001521 0.000002548 0.000001222 32 1 0.000006587 -0.000006708 -0.000001773 33 1 0.000006882 0.000000873 0.000001188 34 1 -0.000001315 -0.000001184 -0.000000621 35 1 -0.000000104 0.000004743 0.000001833 36 1 0.000000121 0.000004854 0.000001895 37 1 0.000000164 0.000001578 0.000000626 38 1 -0.000000784 -0.000001696 -0.000000760 39 1 -0.000004445 -0.000005853 -0.000002799 40 1 -0.000003518 -0.000002533 -0.000001412 41 1 -0.000002292 -0.000002260 -0.000001165 42 1 -0.000000179 0.000001058 0.000000364 43 1 0.000002421 0.000004163 0.000001888 44 1 0.000004102 0.000002338 0.000001407 45 1 0.000003137 0.000000079 0.000000413 46 1 -0.000005061 0.000001768 0.000000062 47 1 -0.000004999 0.000005042 0.000001335 48 1 -0.000004242 0.000003496 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000120 RMS 0.000000023 Search for a local minimum. Step number 102 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 102 DE= -2.32D-11 DEPred=-3.47D-11 R= 6.68D-01 Trust test= 6.68D-01 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 -1 Eigenvalues --- 0.00205 0.00229 0.00287 0.00355 0.00693 Eigenvalues --- 0.00875 0.01136 0.01364 0.01688 0.01759 Eigenvalues --- 0.01825 0.01894 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02303 0.02312 0.02318 0.02331 0.02558 Eigenvalues --- 0.02605 0.02677 0.03587 0.03829 0.04734 Eigenvalues --- 0.04821 0.04987 0.05377 0.05453 0.05595 Eigenvalues --- 0.05697 0.05950 0.05982 0.06546 0.06930 Eigenvalues --- 0.07527 0.08268 0.08511 0.09607 0.12771 Eigenvalues --- 0.14810 0.15513 0.15872 0.15901 0.15990 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16021 Eigenvalues --- 0.16028 0.16084 0.16178 0.16521 0.17146 Eigenvalues --- 0.19264 0.19533 0.21149 0.22053 0.22251 Eigenvalues --- 0.22854 0.22898 0.23113 0.23627 0.24124 Eigenvalues --- 0.24340 0.24734 0.24956 0.25006 0.25073 Eigenvalues --- 0.25329 0.25671 0.25821 0.26491 0.26642 Eigenvalues --- 0.29439 0.30067 0.30535 0.31313 0.32528 Eigenvalues --- 0.33813 0.34330 0.34821 0.34952 0.34993 Eigenvalues --- 0.35054 0.35154 0.35383 0.35853 0.35950 Eigenvalues --- 0.35987 0.36008 0.36050 0.36061 0.36179 Eigenvalues --- 0.36414 0.36497 0.36676 0.37362 0.38506 Eigenvalues --- 0.39403 0.40750 0.41634 0.42466 0.42940 Eigenvalues --- 0.43252 0.43955 0.46143 0.46256 0.47046 Eigenvalues --- 0.47061 0.47346 0.47645 0.48037 0.48356 Eigenvalues --- 0.48847 0.49543 0.50826 0.52246 0.52934 Eigenvalues --- 0.53576 0.53845 0.54576 0.55785 0.60195 Eigenvalues --- 0.63699 0.67261 1.29208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-9.31161433D-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= 2.04947878D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002165 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 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D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-5.072417D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103205 6.706966 2 9 0 -1.697975 11.030848 3.033311 3 9 0 2.321153 9.169686 -0.074234 4 8 0 1.177312 8.315310 4.492344 5 7 0 1.079637 11.286672 4.980771 6 7 0 2.365438 11.070329 5.325515 7 7 0 2.158569 13.025063 4.211881 8 7 0 -0.480506 7.326294 6.511772 9 7 0 3.577037 4.014993 12.028589 10 6 0 2.968295 12.140099 4.844123 11 6 0 0.977248 12.448362 4.315568 12 6 0 0.046909 10.313804 5.240854 13 6 0 0.063483 9.133610 4.239505 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262494 7.089578 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170518 7.374880 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820720 4.525141 11.313068 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209351 6.270766 10.078598 22 6 0 0.686382 5.659856 10.934077 23 6 0 1.889802 5.153194 10.432555 24 6 0 2.181344 5.264802 9.070374 25 6 0 1.275685 5.875454 8.223208 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221339 9.171609 1.995013 28 6 0 1.317709 9.627944 0.693632 29 6 0 0.424067 10.533389 0.153381 30 6 0 -0.604301 11.000353 0.960179 31 6 0 -0.697944 10.542407 2.259039 32 1 0 4.028988 12.289455 4.960298 33 1 0 0.037483 12.824262 3.946795 34 1 0 0.991859 7.854070 5.328291 35 1 0 -2.085134 8.975073 4.125305 36 1 0 -2.727344 7.232257 8.982029 37 1 0 -1.127540 6.672580 10.482524 38 1 0 0.464519 5.577980 11.988020 39 1 0 3.110635 4.872240 8.683965 40 1 0 1.494866 5.956635 7.169162 41 1 0 1.937681 8.464729 2.381706 42 1 0 0.534558 10.864829 -0.868152 43 1 0 -1.328847 11.713568 0.596331 44 1 0 -0.907562 10.831519 5.209441 45 1 0 0.199132 9.921039 6.243299 46 1 0 -0.412072 6.452170 3.721669 47 1 0 -2.178022 6.518110 3.627607 48 1 0 -1.197658 7.387403 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382587 3.401937 5.619259 3.012821 0.000000 6 N 6.201953 4.665521 5.724657 3.113832 1.348680 7 N 7.487679 4.498761 5.767248 4.819056 2.185702 8 N 2.551101 5.225479 7.390728 2.793672 4.523560 9 N 9.328373 12.568333 13.214630 9.002578 10.430056 10 C 7.364362 5.126748 5.782074 4.237968 2.077026 11 C 6.297001 3.287909 5.641468 4.141665 1.342573 12 C 3.966824 2.903794 5.893332 2.414965 1.442444 13 C 3.993445 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822669 15 C 3.752983 3.991137 5.463738 2.909570 5.033114 16 C 1.731166 4.206406 7.104379 2.955946 4.301182 17 C 1.711870 6.243460 9.474304 4.990836 5.951736 18 C 2.538386 6.275023 8.760667 4.097470 5.467116 19 C 8.171588 11.458499 12.308210 7.974237 9.425903 20 C 3.975442 7.546960 9.488465 4.771021 6.242613 21 C 4.688198 8.631944 10.857587 6.108128 7.266956 22 C 6.059624 9.846563 11.669374 6.984867 8.201070 23 C 6.749035 10.107808 11.256594 6.767033 8.246082 24 C 6.283986 9.205571 9.944422 5.592141 7.362169 25 C 4.971894 7.896567 8.988466 4.458915 6.311347 26 C 5.204105 2.363733 3.615437 2.349629 2.869893 27 C 6.352217 3.613478 2.343370 2.640425 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603000 29 C 7.740919 3.611721 2.347430 4.930908 4.929594 30 C 6.833820 2.344127 3.602726 4.781191 4.368385 31 C 5.531199 1.355778 4.055056 3.669358 3.334899 32 H 8.283848 6.172153 6.164103 4.913743 3.115231 33 H 6.208936 2.657555 5.894044 4.682679 2.125882 34 H 4.138773 4.753321 5.717093 0.972596 3.451265 35 H 2.844879 2.359778 6.090105 3.348664 4.011369 36 H 2.442370 7.132751 10.547837 6.047860 6.851383 37 H 4.410474 8.649316 11.383065 6.625191 7.512041 38 H 6.753046 10.704997 12.721848 8.011630 9.059198 39 H 7.106784 9.642670 9.787614 5.758660 7.680074 40 H 4.915170 7.283347 7.967009 3.581835 5.776743 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889394 43 H 7.269883 2.557583 4.499278 5.745250 5.020592 44 H 3.696804 2.323795 6.411203 3.345480 2.051443 45 H 3.624928 3.890335 6.706618 2.569249 2.057722 46 H 4.223805 4.805380 5.409648 2.567366 5.213726 47 H 3.538355 4.576947 6.401333 3.903327 5.931490 48 H 4.648443 3.724851 4.678740 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688063 0.000000 9 N 9.806985 12.012259 7.606816 0.000000 10 C 1.318931 1.355931 6.152072 10.862986 0.000000 11 C 2.201372 1.318656 5.760550 11.720551 2.082946 12 C 2.440303 3.587315 3.289165 9.910104 3.468032 13 C 3.198328 4.419679 2.953897 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691051 6.889047 3.133084 10.287433 6.726727 16 C 4.971770 6.463463 1.301534 8.865646 6.189097 17 C 6.463440 8.097431 2.300813 7.744383 7.715946 18 C 5.740825 7.617391 1.376349 6.843738 7.045099 19 C 8.882430 11.095675 6.465060 1.159412 9.992828 20 C 6.220461 8.289007 2.455742 5.377784 7.515792 21 C 7.228911 9.254510 3.729600 4.819513 8.482112 22 C 7.971726 10.079759 4.867795 3.501345 9.180861 23 C 7.830746 10.036701 5.070826 2.586423 9.011690 24 C 6.911006 9.155716 4.228669 3.501574 8.108649 25 C 6.047389 8.245431 2.849238 4.820629 7.316345 26 C 3.621378 4.165715 4.409970 11.310404 4.258626 27 C 4.000793 4.543348 5.167453 11.524437 4.470035 28 C 4.963119 4.962412 6.510139 12.848776 5.124639 29 C 5.550514 5.068369 7.178638 13.908676 5.572941 30 C 5.280190 4.722972 6.658394 13.740035 5.398841 31 C 4.366496 4.258737 5.336327 12.503068 4.761994 32 H 2.094528 2.144695 6.882992 10.891820 1.077439 33 H 3.224364 2.146997 6.088930 12.467841 3.140531 34 H 3.497292 5.417265 1.961385 8.143442 4.744550 35 H 5.063417 5.866765 3.314894 10.914416 6.005932 36 H 7.351009 8.954500 3.340553 7.705682 8.581927 37 H 7.624686 9.511757 4.075889 5.620153 8.857832 38 H 8.841287 10.899413 5.825716 3.483151 10.018261 39 H 7.088781 9.347433 4.861801 3.484094 8.221096 40 H 5.505161 7.690819 2.492033 5.632002 6.768458 41 H 3.954510 4.918840 4.919462 10.749419 4.542467 42 H 6.461879 5.754195 8.247112 14.916530 6.338729 43 H 6.035452 5.191752 7.413520 14.629842 6.057318 44 H 3.283754 3.899734 3.763647 10.633788 4.107080 45 H 2.618412 4.195357 2.695679 8.930913 3.814470 46 H 5.622658 7.074703 2.924628 9.531933 6.711133 47 H 6.651964 7.841418 3.442837 10.486315 7.718241 48 H 5.879929 6.795551 4.132807 11.228145 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503811 1.499647 2.477763 17 C 7.054195 4.644494 4.772231 3.903890 4.682948 18 C 6.703038 4.263517 4.238402 3.656515 4.326017 19 C 10.730369 8.835973 8.881196 8.881430 9.192108 20 C 7.544416 5.242688 5.249833 4.912716 5.438187 21 C 8.531309 6.309959 6.508865 6.131031 6.725139 22 C 9.485414 7.381120 7.567844 7.321308 7.829417 23 C 9.563983 7.548636 7.585053 7.508320 7.869307 24 C 8.698365 6.686812 6.541430 6.558243 6.809027 25 C 7.652570 5.486644 5.287239 5.200078 5.508832 26 C 3.289616 2.527682 1.516853 2.516190 3.004269 27 C 4.022644 3.635847 2.525830 3.555055 3.567994 28 C 4.603161 4.771013 3.793503 4.696193 4.572108 29 C 4.614860 5.106158 4.334260 5.072569 5.081138 30 C 3.982043 4.384017 3.832055 4.406791 4.702412 31 C 3.266228 3.081929 2.546905 3.134053 3.707945 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702333 4.709073 5.898124 34 H 4.704609 2.636450 1.919521 2.479562 3.009412 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918814 5.584693 5.821975 4.936895 5.688625 37 H 8.707533 6.489448 6.815460 6.306809 7.009147 38 H 10.311719 8.253888 8.534800 8.253648 8.805296 39 H 9.001770 7.131062 6.870054 7.025360 7.144811 40 H 7.110095 4.979947 4.552463 4.566404 4.737533 41 H 4.531180 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037390 43 H 4.437423 5.042186 4.676268 5.095382 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828128 7.187929 6.530310 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877292 8.739321 29 C 6.522916 8.911638 8.507864 12.898899 9.517923 30 C 5.829156 8.135068 7.910536 12.682329 9.047119 31 C 4.500092 6.782012 6.560214 11.426457 7.714713 32 H 7.059180 8.501263 7.732621 10.104562 8.038566 33 H 5.474151 7.182675 7.017651 11.440446 8.010799 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677025 4.580286 2.144395 41 H 4.847977 7.102669 6.268740 9.801497 6.920576 42 H 7.580110 9.971401 9.579872 13.921218 10.586377 43 H 6.474586 8.684624 8.601608 13.555104 9.809004 44 H 3.044625 4.662549 4.599611 9.535447 5.744037 45 H 2.631740 3.929810 3.455185 7.854362 4.314530 46 H 2.745160 4.782416 4.140490 8.473118 5.014406 47 H 2.699096 4.526520 4.395806 9.382199 5.560864 48 H 3.427877 5.713625 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015535 9.053883 8.999618 7.885111 6.674508 27 C 8.706670 9.619015 9.369452 8.139133 7.046843 28 C 10.083657 11.000500 10.733001 9.484339 8.412934 29 C 10.820403 11.833999 11.694285 10.505180 9.356480 30 C 10.279618 11.387072 11.407705 10.316571 9.085732 31 C 8.923628 10.050470 10.126520 9.085026 7.826044 32 H 8.965776 9.529461 9.243806 8.345793 7.704976 33 H 8.978210 10.028554 10.214767 9.380439 8.252683 34 H 5.149288 6.027663 5.844189 4.703442 3.517956 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286457 9.087140 8.705443 7.418706 6.423841 42 H 11.894964 12.899899 12.734420 11.525906 10.396921 43 H 10.990485 12.148150 12.253551 11.212378 9.951704 44 H 6.707955 7.877703 8.206677 7.445568 6.197736 45 H 5.310450 6.355981 6.568149 5.796729 4.630957 46 H 6.362747 7.338473 7.212625 6.061707 4.842001 47 H 6.749232 7.894676 8.044719 7.085094 5.784518 48 H 7.780708 8.868333 8.852748 7.736719 6.467177 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138759 5.137779 5.713065 6.259846 6.255406 33 H 3.393763 4.307301 4.736929 4.448319 3.557865 34 H 3.181747 3.591561 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256608 9.528867 9.938506 9.113503 37 H 8.326225 9.154246 10.513602 11.135732 10.472748 38 H 10.034500 10.646461 12.028854 12.830292 12.335225 39 H 8.101125 8.172888 9.469780 10.584759 10.536195 40 H 5.845711 6.097761 7.445964 8.444789 8.270252 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360046 3.611747 4.716639 5.485267 5.324354 47 H 3.995958 4.611082 5.522627 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931934 4.152748 0.000000 34 H 4.416209 5.388155 5.246158 0.000000 35 H 2.804243 7.004629 4.399275 3.488798 0.000000 36 H 7.763643 9.348668 8.016756 5.250612 5.199770 37 H 9.098671 9.414566 9.050759 5.696831 6.828814 38 H 10.984076 10.350759 10.832925 7.057666 8.936624 39 H 9.377406 8.350099 9.752933 4.963977 8.038074 40 H 7.067321 7.169760 7.724760 2.691111 5.585019 41 H 3.358320 5.064705 5.006574 3.154339 4.414027 42 H 3.376735 6.943445 5.222086 6.904325 5.947149 43 H 2.129379 6.934137 3.784984 6.532446 4.530450 44 H 2.971935 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395416 3.255552 46 H 4.353280 7.438488 6.391896 2.552955 3.054030 47 H 4.500952 8.579712 6.691629 3.837351 2.508585 48 H 3.199575 7.595338 5.774864 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844809 10.138284 7.348488 5.422763 42 H 10.993710 12.213737 13.900965 11.566774 9.466307 43 H 9.610300 11.099049 13.062625 11.485756 9.182469 44 H 5.522564 6.719417 8.685125 7.983185 5.777254 45 H 4.826433 5.503052 7.206553 6.318550 4.272312 46 H 5.800036 6.802179 8.358539 6.287291 3.970790 47 H 5.429696 6.936661 8.818354 7.499702 5.133027 48 H 6.718215 8.072420 9.857029 7.990498 5.625095 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371533 6.436934 6.187933 4.651631 4.331886 47 H 4.720234 6.816444 6.074744 4.766735 4.906386 48 H 3.315815 5.104015 4.705300 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469656152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071135932 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 0.000008 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A*A^-1 deviation from orthogonality is 3.63D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 752. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2681 2541. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000025 0.000005671 0.000002236 2 9 0.000002862 0.000004314 0.000002044 3 9 -0.000002797 -0.000002408 -0.000001219 4 8 -0.000001001 -0.000001341 -0.000000707 5 7 0.000004898 -0.000001330 0.000000150 6 7 0.000004615 -0.000003680 -0.000000936 7 7 0.000007478 -0.000002995 -0.000000298 8 7 -0.000001443 0.000001253 0.000000394 9 7 -0.000003675 -0.000007426 -0.000003355 10 6 0.000006160 -0.000004824 -0.000001011 11 6 0.000006319 -0.000000958 0.000000402 12 6 0.000003134 0.000000620 0.000000625 13 6 0.000000200 0.000000701 0.000000442 14 6 -0.000001085 0.000003206 0.000001044 15 6 -0.000004056 0.000003363 0.000000798 16 6 -0.000000829 0.000003154 0.000001218 17 6 -0.000000220 0.000003998 0.000001506 18 6 -0.000001094 0.000001757 0.000000442 19 6 -0.000003036 -0.000006013 -0.000002500 20 6 -0.000001634 -0.000000246 -0.000000328 21 6 -0.000000895 -0.000000034 -0.000000149 22 6 -0.000001526 -0.000001854 -0.000000847 23 6 -0.000002701 -0.000003961 -0.000001933 24 6 -0.000003404 -0.000004172 -0.000002161 25 6 -0.000002957 -0.000002316 -0.000001270 26 6 0.000000206 0.000000790 0.000000441 27 6 -0.000001153 -0.000000903 -0.000000610 28 6 -0.000001404 -0.000000678 -0.000000510 29 6 -0.000000018 0.000000963 0.000000445 30 6 0.000001432 0.000002748 0.000001114 31 6 0.000001314 0.000002760 0.000001122 32 1 0.000006596 -0.000006703 -0.000001796 33 1 0.000006817 0.000000939 0.000001172 34 1 -0.000001368 -0.000001197 -0.000000584 35 1 -0.000000140 0.000004790 0.000001803 36 1 0.000000115 0.000004867 0.000001862 37 1 0.000000156 0.000001511 0.000000622 38 1 -0.000000797 -0.000001742 -0.000000735 39 1 -0.000004408 -0.000005821 -0.000002784 40 1 -0.000003495 -0.000002503 -0.000001379 41 1 -0.000002311 -0.000002274 -0.000001142 42 1 -0.000000196 0.000001049 0.000000418 43 1 0.000002430 0.000004157 0.000001916 44 1 0.000004052 0.000002352 0.000001397 45 1 0.000003125 0.000000071 0.000000407 46 1 -0.000005041 0.000001774 0.000000076 47 1 -0.000005002 0.000005052 0.000001344 48 1 -0.000004246 0.000003518 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007478 RMS 0.000002795 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 0.000000060 Search for a local minimum. Step number 103 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 103 DE= 5.00D-11 DEPred=-5.07D-12 R=-9.86D+00 Trust test=-9.86D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 1 Eigenvalues --- 0.00146 0.00233 0.00320 0.00392 0.00688 Eigenvalues --- 0.00883 0.01144 0.01368 0.01688 0.01766 Eigenvalues --- 0.01818 0.01893 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02305 0.02312 0.02318 0.02330 0.02569 Eigenvalues --- 0.02606 0.02677 0.03587 0.03874 0.04735 Eigenvalues --- 0.04836 0.04979 0.05383 0.05456 0.05596 Eigenvalues --- 0.05697 0.05961 0.05985 0.06561 0.06990 Eigenvalues --- 0.07573 0.08293 0.08543 0.09617 0.12775 Eigenvalues --- 0.14836 0.15572 0.15885 0.15899 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16023 Eigenvalues --- 0.16030 0.16084 0.16176 0.16536 0.17112 Eigenvalues --- 0.19235 0.19572 0.21060 0.22052 0.22248 Eigenvalues --- 0.22868 0.22893 0.23141 0.23631 0.24090 Eigenvalues --- 0.24310 0.24700 0.24955 0.25007 0.25050 Eigenvalues --- 0.25318 0.25630 0.25856 0.26552 0.26663 Eigenvalues --- 0.29541 0.30077 0.30559 0.31296 0.32584 Eigenvalues --- 0.33824 0.34656 0.34857 0.34964 0.34995 Eigenvalues --- 0.35058 0.35186 0.35417 0.35856 0.35951 Eigenvalues --- 0.35988 0.36011 0.36054 0.36066 0.36180 Eigenvalues --- 0.36413 0.36496 0.36779 0.37396 0.38512 Eigenvalues --- 0.39344 0.40770 0.41626 0.42497 0.42940 Eigenvalues --- 0.43270 0.43987 0.46132 0.46242 0.47070 Eigenvalues --- 0.47109 0.47338 0.47643 0.48032 0.48358 Eigenvalues --- 0.48844 0.49546 0.50835 0.52220 0.53004 Eigenvalues --- 0.53616 0.53816 0.54584 0.55786 0.60232 Eigenvalues --- 0.63677 0.67423 1.29242 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.69911822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23438 0.76562 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001651 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 0.00000 2.09335 A62 2.10008 0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 -0.00000 0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 A73 2.07459 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-0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000099 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-2.205933D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103192 6.706962 2 9 0 -1.697969 11.030856 3.033318 3 9 0 2.321143 9.169680 -0.074240 4 8 0 1.177309 8.315304 4.492340 5 7 0 1.079646 11.286666 4.980769 6 7 0 2.365449 11.070318 5.325503 7 7 0 2.158578 13.025057 4.211877 8 7 0 -0.480507 7.326298 6.511774 9 7 0 3.577041 4.015010 12.028598 10 6 0 2.968306 12.140087 4.844111 11 6 0 0.977257 12.448360 4.315571 12 6 0 0.046916 10.313801 5.240856 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258129 8.319259 4.395881 15 6 0 -1.262503 7.089583 3.487093 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170524 7.374867 8.072294 18 6 0 -0.877202 7.027844 7.795476 19 6 0 2.820723 4.525154 11.313075 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209365 6.270743 10.078595 22 6 0 0.686369 5.659837 10.934075 23 6 0 1.889804 5.153202 10.432560 24 6 0 2.181357 5.264833 9.070384 25 6 0 1.275697 5.875481 8.223215 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221334 9.171605 1.995010 28 6 0 1.317703 9.627941 0.693630 29 6 0 0.424064 10.533391 0.153382 30 6 0 -0.604300 11.000359 0.960183 31 6 0 -0.697942 10.542411 2.259042 32 1 0 4.029001 12.289439 4.960278 33 1 0 0.037490 12.824265 3.946807 34 1 0 0.991858 7.854065 5.328289 35 1 0 -2.085134 8.975080 4.125310 36 1 0 -2.727353 7.232239 8.982023 37 1 0 -1.127565 6.672535 10.482516 38 1 0 0.464496 5.577944 11.988015 39 1 0 3.110660 4.872292 8.683979 40 1 0 1.494889 5.956678 7.169173 41 1 0 1.937674 8.464721 2.381700 42 1 0 0.534553 10.864832 -0.868151 43 1 0 -1.328844 11.713577 0.596338 44 1 0 -0.907554 10.831519 5.209447 45 1 0 0.199142 9.921035 6.243299 46 1 0 -0.412082 6.452172 3.721664 47 1 0 -2.178032 6.518117 3.627608 48 1 0 -1.197670 7.387410 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382602 3.401933 5.619258 3.012822 0.000000 6 N 6.201970 4.665516 5.724649 3.113831 1.348680 7 N 7.487694 4.498755 5.767249 4.819059 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523557 9 N 9.328374 12.568328 13.214635 9.002578 10.430045 10 C 7.364378 5.126742 5.782068 4.237969 2.077026 11 C 6.297014 3.287906 5.641473 4.141669 1.342573 12 C 3.966838 2.903793 5.893332 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752975 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243464 9.474305 4.990840 5.951749 18 C 2.538386 6.275023 8.760669 4.097473 5.467120 19 C 8.171588 11.458495 12.308214 7.974237 9.425895 20 C 3.975442 7.546959 9.488468 4.771022 6.242613 21 C 4.688198 8.631949 10.857595 6.108137 7.266971 22 C 6.059624 9.846566 11.669382 6.984875 8.201081 23 C 6.749036 10.107804 11.256598 6.767034 8.246075 24 C 6.283987 9.205561 9.944421 5.592134 7.362146 25 C 4.971895 7.896557 8.988463 4.458906 6.311325 26 C 5.204109 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740921 3.611721 2.347430 4.930907 4.929592 30 C 6.833824 2.344127 3.602726 4.781191 4.368382 31 C 5.531204 1.355778 4.055056 3.669359 3.334896 32 H 8.283865 6.172146 6.164093 4.913742 3.115231 33 H 6.208947 2.657555 5.894055 4.682684 2.125883 34 H 4.138776 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132757 10.547838 6.047865 6.851399 37 H 4.410474 8.649328 11.383077 6.625206 7.512072 38 H 6.753045 10.705003 12.721859 8.011640 9.059217 39 H 7.106785 9.642655 9.787609 5.758647 7.680038 40 H 4.915172 7.283331 7.967001 3.581816 5.776704 41 H 6.501283 4.497505 2.583729 2.248395 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889392 43 H 7.269887 2.557583 4.499278 5.745250 5.020589 44 H 3.696818 2.323796 6.411204 3.345480 2.051442 45 H 3.624946 3.890335 6.706618 2.569249 2.057722 46 H 4.223798 4.805379 5.409645 2.567365 5.213725 47 H 3.538341 4.576948 6.401332 3.903326 5.931490 48 H 4.648435 3.724851 4.678739 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688060 0.000000 9 N 9.806977 12.012248 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862978 0.000000 11 C 2.201372 1.318656 5.760546 11.720539 2.082946 12 C 2.440303 3.587315 3.289161 9.910095 3.468032 13 C 3.198326 4.419680 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889047 3.133089 10.287443 6.726725 16 C 4.971774 6.463465 1.301534 8.865646 6.189100 17 C 6.463457 8.097444 2.300813 7.744383 7.715962 18 C 5.740833 7.617396 1.376349 6.843739 7.045106 19 C 8.882424 11.095665 6.465061 1.159412 9.992821 20 C 6.220465 8.289007 2.455742 5.377784 7.515796 21 C 7.228933 9.254528 3.729602 4.819513 8.482135 22 C 7.971744 10.079772 4.867796 3.501345 9.180879 23 C 7.830743 10.036694 5.070827 2.586423 9.011686 24 C 6.910982 9.155691 4.228669 3.501574 8.108624 25 C 6.047366 8.245408 2.849238 4.820629 7.316322 26 C 3.621372 4.165714 4.409969 11.310403 4.258621 27 C 4.000787 4.543349 5.167453 11.524439 4.470030 28 C 4.963111 4.962412 6.510140 12.848778 5.124633 29 C 5.550505 5.068366 7.178638 13.908677 5.572933 30 C 5.280182 4.722967 6.658394 13.740033 5.398832 31 C 4.366490 4.258733 5.336327 12.503065 4.761987 32 H 2.094528 2.144695 6.882991 10.891813 1.077439 33 H 3.224364 2.146997 6.088926 12.467828 3.140531 34 H 3.497291 5.417266 1.961385 8.143442 4.744550 35 H 5.063416 5.866763 3.314894 10.914416 6.005930 36 H 7.351029 8.954516 3.340553 7.705683 8.581947 37 H 7.624726 9.511793 4.075891 5.620153 8.857873 38 H 8.841316 10.899437 5.825718 3.483151 10.018291 39 H 7.088740 9.347392 4.861800 3.484095 8.221052 40 H 5.505117 7.690778 2.492031 5.632002 6.768413 41 H 3.954504 4.918843 4.919463 10.749423 4.542465 42 H 6.461869 5.754192 8.247112 14.916532 6.338720 43 H 6.035444 5.191746 7.413520 14.629839 6.057308 44 H 3.283754 3.899733 3.763641 10.633776 4.107080 45 H 2.618414 4.195357 2.695674 8.930902 3.814471 46 H 5.622655 7.074703 2.924635 9.531947 6.711131 47 H 6.651962 7.841418 3.442842 10.486326 7.718239 48 H 5.879926 6.795551 4.132812 11.228156 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644504 4.772236 3.903890 4.682943 18 C 6.703040 4.263519 4.238404 3.656516 4.326019 19 C 10.730359 8.835965 8.881194 8.881432 9.192117 20 C 7.544414 5.242686 5.249833 4.912717 5.438191 21 C 8.531322 6.309970 6.508872 6.131033 6.725139 22 C 9.485423 7.381126 7.567849 7.321310 7.829420 23 C 9.563975 7.548629 7.585052 7.508321 7.869315 24 C 8.698342 6.686793 6.541422 6.558244 6.809040 25 C 7.652547 5.486625 5.287230 5.200078 5.508844 26 C 3.289618 2.527682 1.516853 2.516190 3.004268 27 C 4.022649 3.635847 2.525830 3.555054 3.567992 28 C 4.603165 4.771013 3.793503 4.696193 4.572107 29 C 4.614862 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406791 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118995 6.635858 7.563649 33 H 1.077243 2.824373 3.702337 4.709074 5.898126 34 H 4.704609 2.636448 1.919521 2.479562 3.009415 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918827 5.584705 5.821980 4.936895 5.688620 37 H 8.707562 6.489471 6.815473 6.306812 7.009143 38 H 10.311737 8.253900 8.534809 8.253650 8.805297 39 H 9.001733 7.131034 6.870040 7.025360 7.144827 40 H 7.110057 4.979915 4.552445 4.566404 4.737551 41 H 4.531185 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071582 8.466922 7.874919 11.877294 8.739323 29 C 6.522917 8.911640 8.507865 12.898900 9.517924 30 C 5.829157 8.135071 7.910537 12.682327 9.047120 31 C 4.500093 6.782015 6.560215 11.426455 7.714713 32 H 7.059183 8.501281 7.732630 10.104557 8.038571 33 H 5.474152 7.182682 7.017651 11.440434 8.010795 34 H 2.470419 4.214244 3.203598 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268742 9.801501 6.920578 42 H 7.580111 9.971402 9.579874 13.921219 10.586379 43 H 6.474587 8.684628 8.601609 13.555102 9.809004 44 H 3.044625 4.662557 4.599610 9.535437 5.744033 45 H 2.631744 3.929823 3.455188 7.854352 4.314527 46 H 2.745161 4.782412 4.140493 8.473131 5.014413 47 H 2.699095 4.526512 4.395805 9.382209 5.560867 48 H 3.427876 5.713621 5.374980 10.150557 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885105 6.674501 27 C 8.706678 9.619022 9.369454 8.139129 7.046838 28 C 10.083665 11.000507 10.733003 9.484335 8.412930 29 C 10.820409 11.834005 11.694286 10.505175 9.356475 30 C 10.279625 11.387077 11.407705 10.316564 9.085725 31 C 8.923635 10.050474 10.126519 9.085018 7.826036 32 H 8.965803 9.529484 9.243804 8.345768 7.704953 33 H 8.978219 10.028559 10.214757 9.380417 8.252662 34 H 5.149296 6.027670 5.844190 4.703436 3.517948 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235144 5.267313 5.289038 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087148 8.705446 7.418703 6.423837 42 H 11.894970 12.899906 12.734422 11.525902 10.396916 43 H 10.990490 12.148155 12.253550 11.212371 9.951697 44 H 6.707962 7.877706 8.206668 7.445549 6.197717 45 H 5.310462 6.355987 6.568141 5.796706 4.630934 46 H 6.362750 7.338478 7.212637 6.061725 4.842018 47 H 6.749227 7.894675 8.044728 7.085111 5.784534 48 H 7.780709 8.868337 8.852757 7.736732 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137771 5.713054 6.259834 6.255395 33 H 3.393770 4.307310 4.736939 4.448328 3.557872 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234992 8.256611 9.528869 9.938508 9.113507 37 H 8.326238 9.154258 10.513614 11.135744 10.472760 38 H 10.034509 10.646471 12.028864 12.830301 12.335234 39 H 8.101113 8.172879 9.469772 10.584750 10.536183 40 H 5.845697 6.097749 7.445954 8.444779 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717759 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388155 5.246160 0.000000 35 H 2.804243 7.004626 4.399275 3.488798 0.000000 36 H 7.763647 9.348691 8.016765 5.250616 5.199770 37 H 9.098683 9.414611 9.050781 5.696844 6.828816 38 H 10.984084 10.350794 10.832937 7.057676 8.936626 39 H 9.377393 8.350052 9.752899 4.963965 8.038072 40 H 7.067307 7.169714 7.724727 2.691091 5.585017 41 H 3.358320 5.064699 5.006584 3.154339 4.414026 42 H 3.376735 6.943433 5.222095 6.904326 5.947148 43 H 2.129379 6.934125 3.784989 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451207 45 H 4.131001 4.682232 3.705233 2.395413 3.255553 46 H 4.353278 7.438485 6.391899 2.552958 3.054030 47 H 4.500953 8.579710 6.691631 3.837352 2.508586 48 H 3.199574 7.595333 5.774868 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844821 10.138295 7.348481 5.422751 42 H 10.993712 12.213748 13.900975 11.566765 9.466298 43 H 9.610304 11.099061 13.062632 11.485744 9.182457 44 H 5.522574 6.719436 8.685134 7.983157 5.777225 45 H 4.826449 5.503078 7.206567 6.318517 4.272274 46 H 5.800031 6.802177 8.358542 6.287313 3.970814 47 H 5.429685 6.936648 8.818349 7.499726 5.133054 48 H 6.718209 8.072418 9.857031 7.990514 5.625112 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436931 6.187932 4.651631 4.331887 47 H 4.720232 6.816443 6.074745 4.766735 4.906388 48 H 3.315815 5.104014 4.705300 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468998496 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070478283 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 3454. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3454. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2369 620. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000137 0.000005681 0.000002213 2 9 0.000002898 0.000004292 0.000002007 3 9 -0.000002747 -0.000002416 -0.000001266 4 8 -0.000001068 -0.000001336 -0.000000646 5 7 0.000004753 -0.000001251 0.000000082 6 7 0.000004603 -0.000003721 -0.000000865 7 7 0.000007411 -0.000003079 -0.000000287 8 7 -0.000001444 0.000001273 0.000000266 9 7 -0.000003658 -0.000007444 -0.000003337 10 6 0.000006227 -0.000004714 -0.000001061 11 6 0.000006421 -0.000000941 0.000000429 12 6 0.000003150 0.000000581 0.000000610 13 6 0.000000242 0.000000769 0.000000325 14 6 -0.000001134 0.000003176 0.000001101 15 6 -0.000004048 0.000003390 0.000000813 16 6 -0.000000920 0.000003174 0.000001108 17 6 -0.000000281 0.000004041 0.000001521 18 6 -0.000001119 0.000001707 0.000000557 19 6 -0.000003155 -0.000005935 -0.000002616 20 6 -0.000001616 -0.000000250 -0.000000283 21 6 -0.000000875 -0.000000029 -0.000000119 22 6 -0.000001413 -0.000001864 -0.000000888 23 6 -0.000002691 -0.000003976 -0.000001884 24 6 -0.000003436 -0.000004218 -0.000002072 25 6 -0.000002916 -0.000002358 -0.000001270 26 6 0.000000173 0.000000849 0.000000346 27 6 -0.000001274 -0.000000853 -0.000000482 28 6 -0.000001345 -0.000000752 -0.000000443 29 6 -0.000000065 0.000001029 0.000000379 30 6 0.000001355 0.000002750 0.000001223 31 6 0.000001435 0.000002625 0.000001204 32 1 0.000006589 -0.000006700 -0.000001779 33 1 0.000006853 0.000000890 0.000001176 34 1 -0.000001328 -0.000001182 -0.000000617 35 1 -0.000000114 0.000004758 0.000001822 36 1 0.000000127 0.000004856 0.000001886 37 1 0.000000165 0.000001568 0.000000624 38 1 -0.000000784 -0.000001706 -0.000000746 39 1 -0.000004437 -0.000005850 -0.000002794 40 1 -0.000003518 -0.000002527 -0.000001403 41 1 -0.000002299 -0.000002260 -0.000001158 42 1 -0.000000185 0.000001055 0.000000381 43 1 0.000002422 0.000004160 0.000001898 44 1 0.000004075 0.000002346 0.000001403 45 1 0.000003133 0.000000074 0.000000411 46 1 -0.000005056 0.000001767 0.000000065 47 1 -0.000005000 0.000005045 0.000001336 48 1 -0.000004242 0.000003503 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007444 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000008 Search for a local minimum. Step number 104 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 104 DE= -4.59D-11 DEPred=-2.21D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 4.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 1 Eigenvalues --- 0.00200 0.00229 0.00290 0.00355 0.00701 Eigenvalues --- 0.00887 0.01139 0.01364 0.01689 0.01760 Eigenvalues --- 0.01820 0.01895 0.01960 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02240 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02291 Eigenvalues --- 0.02304 0.02312 0.02318 0.02331 0.02560 Eigenvalues --- 0.02605 0.02677 0.03588 0.03879 0.04735 Eigenvalues --- 0.04817 0.04982 0.05373 0.05452 0.05593 Eigenvalues --- 0.05696 0.05951 0.05990 0.06549 0.06955 Eigenvalues --- 0.07541 0.08252 0.08506 0.09614 0.12775 Eigenvalues --- 0.14791 0.15524 0.15890 0.15902 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16008 0.16021 Eigenvalues --- 0.16028 0.16081 0.16176 0.16529 0.17110 Eigenvalues --- 0.19240 0.19553 0.21178 0.22053 0.22264 Eigenvalues --- 0.22872 0.22920 0.23139 0.23632 0.24078 Eigenvalues --- 0.24323 0.24705 0.24953 0.25005 0.25064 Eigenvalues --- 0.25334 0.25663 0.25827 0.26484 0.26658 Eigenvalues --- 0.29458 0.30069 0.30532 0.31271 0.32538 Eigenvalues --- 0.33816 0.34739 0.34883 0.34990 0.35002 Eigenvalues --- 0.35056 0.35213 0.35480 0.35856 0.35950 Eigenvalues --- 0.35989 0.36011 0.36052 0.36066 0.36178 Eigenvalues --- 0.36414 0.36497 0.36807 0.37409 0.38625 Eigenvalues --- 0.39345 0.40695 0.41569 0.42494 0.42940 Eigenvalues --- 0.43264 0.43945 0.46126 0.46229 0.47045 Eigenvalues --- 0.47070 0.47331 0.47638 0.48050 0.48352 Eigenvalues --- 0.48844 0.49513 0.50850 0.52280 0.52948 Eigenvalues --- 0.53577 0.53748 0.54582 0.55764 0.60273 Eigenvalues --- 0.63664 0.67937 1.29206 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.19089666D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.99834743D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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 0.000046 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-6.231818D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103198 6.706964 2 9 0 -1.697972 11.030852 3.033315 3 9 0 2.321148 9.169683 -0.074237 4 8 0 1.177310 8.315307 4.492342 5 7 0 1.079642 11.286669 4.980770 6 7 0 2.365444 11.070324 5.325509 7 7 0 2.158574 13.025060 4.211879 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577039 4.015002 12.028593 10 6 0 2.968300 12.140093 4.844116 11 6 0 0.977252 12.448361 4.315570 12 6 0 0.046913 10.313802 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258128 8.319258 4.395880 15 6 0 -1.262499 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170521 7.374873 8.072296 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525148 11.313071 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209358 6.270753 10.078596 22 6 0 0.686375 5.659846 10.934076 23 6 0 1.889803 5.153198 10.432558 24 6 0 2.181351 5.264819 9.070379 25 6 0 1.275692 5.875469 8.223212 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221336 9.171607 1.995012 28 6 0 1.317706 9.627942 0.693631 29 6 0 0.424066 10.533389 0.153381 30 6 0 -0.604300 11.000356 0.960181 31 6 0 -0.697943 10.542409 2.259041 32 1 0 4.028995 12.289447 4.960287 33 1 0 0.037487 12.824264 3.946801 34 1 0 0.991858 7.854067 5.328290 35 1 0 -2.085134 8.975077 4.125308 36 1 0 -2.727349 7.232248 8.982026 37 1 0 -1.127553 6.672555 10.482520 38 1 0 0.464507 5.577960 11.988017 39 1 0 3.110648 4.872268 8.683972 40 1 0 1.494878 5.956658 7.169167 41 1 0 1.937677 8.464724 2.381703 42 1 0 0.534555 10.864830 -0.868152 43 1 0 -1.328846 11.713573 0.596335 44 1 0 -0.907558 10.831519 5.209444 45 1 0 0.199137 9.921037 6.243299 46 1 0 -0.412077 6.452171 3.721666 47 1 0 -2.178027 6.518114 3.627608 48 1 0 -1.197664 7.387407 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382594 3.401935 5.619258 3.012821 0.000000 6 N 6.201962 4.665518 5.724653 3.113831 1.348680 7 N 7.487687 4.498758 5.767249 4.819057 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523559 9 N 9.328373 12.568331 13.214632 9.002578 10.430051 10 C 7.364370 5.126745 5.782071 4.237969 2.077026 11 C 6.297007 3.287907 5.641471 4.141667 1.342573 12 C 3.966831 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789334 2.437351 3.822668 15 C 3.752979 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990838 5.951743 18 C 2.538386 6.275023 8.760668 4.097472 5.467119 19 C 8.171588 11.458497 12.308212 7.974237 9.425899 20 C 3.975442 7.546960 9.488466 4.771021 6.242613 21 C 4.688198 8.631947 10.857591 6.108133 7.266964 22 C 6.059624 9.846565 11.669378 6.984871 8.201076 23 C 6.749036 10.107806 11.256596 6.767033 8.246079 24 C 6.283986 9.205565 9.944421 5.592137 7.362156 25 C 4.971895 7.896562 8.988464 4.458910 6.311335 26 C 5.204107 2.363733 3.615437 2.349629 2.869892 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930907 4.929593 30 C 6.833822 2.344127 3.602726 4.781191 4.368383 31 C 5.531202 1.355778 4.055056 3.669359 3.334897 32 H 8.283857 6.172149 6.164098 4.913742 3.115231 33 H 6.208941 2.657555 5.894049 4.682681 2.125883 34 H 4.138775 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132754 10.547838 6.047863 6.851391 37 H 4.410474 8.649323 11.383071 6.625199 7.512058 38 H 6.753045 10.705001 12.721854 8.011635 9.059209 39 H 7.106784 9.642661 9.787610 5.758652 7.680055 40 H 4.915171 7.283338 7.967004 3.581825 5.776722 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889393 43 H 7.269886 2.557583 4.499278 5.745250 5.020591 44 H 3.696811 2.323796 6.411204 3.345480 2.051443 45 H 3.624937 3.890335 6.706618 2.569249 2.057722 46 H 4.223801 4.805380 5.409646 2.567366 5.213726 47 H 3.538347 4.576947 6.401332 3.903327 5.931490 48 H 4.648439 3.724851 4.678740 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688062 0.000000 9 N 9.806981 12.012253 7.606817 0.000000 10 C 1.318931 1.355931 6.152071 10.862982 0.000000 11 C 2.201372 1.318656 5.760548 11.720545 2.082946 12 C 2.440303 3.587315 3.289163 9.910100 3.468032 13 C 3.198327 4.419679 2.953896 9.960679 4.224034 14 C 4.643581 5.818272 2.463264 10.008185 5.715102 15 C 5.691050 6.889047 3.133086 10.287438 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189099 17 C 6.463449 8.097438 2.300813 7.744383 7.715954 18 C 5.740829 7.617394 1.376349 6.843739 7.045103 19 C 8.882427 11.095670 6.465061 1.159412 9.992825 20 C 6.220463 8.289007 2.455742 5.377784 7.515794 21 C 7.228923 9.254520 3.729601 4.819513 8.482125 22 C 7.971736 10.079766 4.867796 3.501345 9.180871 23 C 7.830745 10.036698 5.070826 2.586424 9.011688 24 C 6.910994 9.155703 4.228669 3.501574 8.108636 25 C 6.047377 8.245419 2.849238 4.820629 7.316333 26 C 3.621375 4.165715 4.409970 11.310403 4.258624 27 C 4.000790 4.543349 5.167453 11.524438 4.470033 28 C 4.963115 4.962412 6.510139 12.848777 5.124636 29 C 5.550509 5.068367 7.178638 13.908677 5.572937 30 C 5.280186 4.722969 6.658394 13.740034 5.398836 31 C 4.366493 4.258735 5.336327 12.503067 4.761990 32 H 2.094528 2.144695 6.882991 10.891816 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497292 5.417266 1.961385 8.143442 4.744551 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351019 8.954509 3.340553 7.705683 8.581938 37 H 7.624708 9.511777 4.075890 5.620153 8.857854 38 H 8.841303 10.899426 5.825717 3.483151 10.018277 39 H 7.088759 9.347411 4.861800 3.484095 8.221073 40 H 5.505137 7.690797 2.492032 5.632002 6.768434 41 H 3.954507 4.918842 4.919462 10.749420 4.542466 42 H 6.461874 5.754193 8.247112 14.916531 6.338724 43 H 6.035448 5.191749 7.413520 14.629841 6.057313 44 H 3.283754 3.899734 3.763644 10.633782 4.107080 45 H 2.618413 4.195357 2.695677 8.930907 3.814471 46 H 5.622656 7.074703 2.924632 9.531940 6.711132 47 H 6.651963 7.841418 3.442839 10.486320 7.718240 48 H 5.879927 6.795551 4.132810 11.228151 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054201 4.644499 4.772234 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656516 4.326018 19 C 10.730364 8.835969 8.881195 8.881431 9.192113 20 C 7.544415 5.242687 5.249833 4.912717 5.438189 21 C 8.531316 6.309965 6.508869 6.131032 6.725139 22 C 9.485419 7.381124 7.567847 7.321309 7.829419 23 C 9.563979 7.548633 7.585052 7.508320 7.869311 24 C 8.698353 6.686802 6.541426 6.558243 6.809033 25 C 7.652558 5.486634 5.287234 5.200078 5.508838 26 C 3.289617 2.527682 1.516853 2.516190 3.004269 27 C 4.022647 3.635847 2.525830 3.555055 3.567993 28 C 4.603163 4.771013 3.793503 4.696193 4.572108 29 C 4.614861 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406791 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702335 4.709073 5.898125 34 H 4.704609 2.636449 1.919521 2.479562 3.009413 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918821 5.584699 5.821978 4.936895 5.688622 37 H 8.707549 6.489461 6.815467 6.306811 7.009145 38 H 10.311729 8.253895 8.534805 8.253649 8.805297 39 H 9.001750 7.131047 6.870046 7.025360 7.144819 40 H 7.110075 4.979929 4.552453 4.566404 4.737543 41 H 4.531183 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153161 5.413612 6.115855 6.037389 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911640 8.507864 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059182 8.501272 7.732626 10.104560 8.038569 33 H 5.474152 7.182679 7.017651 11.440440 8.010797 34 H 2.470419 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801499 6.920577 42 H 7.580110 9.971402 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601608 13.555103 9.809004 44 H 3.044625 4.662553 4.599611 9.535442 5.744035 45 H 2.631742 3.929817 3.455187 7.854357 4.314529 46 H 2.745161 4.782414 4.140492 8.473125 5.014410 47 H 2.699095 4.526516 4.395805 9.382204 5.560866 48 H 3.427876 5.713623 5.374979 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015539 9.053886 8.999618 7.885107 6.674504 27 C 8.706674 9.619018 9.369452 8.139130 7.046840 28 C 10.083661 11.000504 10.733001 9.484336 8.412931 29 C 10.820406 11.834002 11.694285 10.505177 9.356477 30 C 10.279622 11.387075 11.407705 10.316567 9.085728 31 C 8.923632 10.050472 10.126520 9.085022 7.826040 32 H 8.965791 9.529474 9.243805 8.345780 7.704964 33 H 8.978215 10.028557 10.214762 9.380427 8.252672 34 H 5.149293 6.027666 5.844189 4.703438 3.517952 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705444 7.418704 6.423838 42 H 11.894967 12.899903 12.734421 11.525904 10.396918 43 H 10.990488 12.148153 12.253550 11.212374 9.951700 44 H 6.707959 7.877705 8.206672 7.445558 6.197726 45 H 5.310457 6.355985 6.568145 5.796717 4.630945 46 H 6.362748 7.338476 7.212631 6.061716 4.842010 47 H 6.749229 7.894675 8.044724 7.085103 5.784526 48 H 7.780708 8.868335 8.852752 7.736726 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138756 5.137775 5.713059 6.259840 6.255400 33 H 3.393767 4.307306 4.736934 4.448323 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528868 9.938507 9.113505 37 H 8.326232 9.154253 10.513608 11.135739 10.472755 38 H 10.034505 10.646466 12.028859 12.830297 12.335230 39 H 8.101118 8.172883 9.469775 10.584754 10.536188 40 H 5.845703 6.097754 7.445958 8.444783 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717763 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388155 5.246159 0.000000 35 H 2.804243 7.004627 4.399275 3.488797 0.000000 36 H 7.763645 9.348680 8.016761 5.250614 5.199770 37 H 9.098678 9.414591 9.050772 5.696838 6.828815 38 H 10.984080 10.350778 10.832932 7.057671 8.936625 39 H 9.377399 8.350074 9.752915 4.963971 8.038073 40 H 7.067313 7.169736 7.724742 2.691100 5.585018 41 H 3.358320 5.064702 5.006580 3.154339 4.414026 42 H 3.376735 6.943438 5.222090 6.904325 5.947149 43 H 2.129379 6.934130 3.784987 6.532446 4.530450 44 H 2.971936 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395415 3.255552 46 H 4.353279 7.438487 6.391898 2.552957 3.054030 47 H 4.500953 8.579711 6.691630 3.837351 2.508585 48 H 3.199575 7.595336 5.774866 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844815 10.138290 7.348483 5.422756 42 H 10.993711 12.213743 13.900970 11.566768 9.466302 43 H 9.610302 11.099056 13.062629 11.485750 9.182462 44 H 5.522569 6.719428 8.685131 7.983170 5.777238 45 H 4.826441 5.503066 7.206561 6.318533 4.272292 46 H 5.800034 6.802178 8.358541 6.287302 3.970803 47 H 5.429690 6.936654 8.818351 7.499715 5.133041 48 H 6.718212 8.072419 9.857030 7.990506 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371531 6.436932 6.187932 4.651631 4.331887 47 H 4.720233 6.816444 6.074744 4.766735 4.906387 48 H 3.315815 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469226913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070706696 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2210. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000236 0.000005640 0.000002164 2 9 0.000002967 0.000004274 0.000001960 3 9 -0.000002682 -0.000002449 -0.000001335 4 8 -0.000001090 -0.000001354 -0.000000643 5 7 0.000004588 -0.000001141 0.000000006 6 7 0.000004610 -0.000003818 -0.000000840 7 7 0.000007348 -0.000003147 -0.000000254 8 7 -0.000001435 0.000001334 0.000000155 9 7 -0.000003675 -0.000007424 -0.000003352 10 6 0.000006292 -0.000004557 -0.000001140 11 6 0.000006485 -0.000000994 0.000000496 12 6 0.000003135 0.000000561 0.000000610 13 6 0.000000200 0.000000845 0.000000204 14 6 -0.000001115 0.000003196 0.000001163 15 6 -0.000004048 0.000003393 0.000000808 16 6 -0.000001027 0.000003243 0.000001017 17 6 -0.000000286 0.000004034 0.000001487 18 6 -0.000001147 0.000001645 0.000000791 19 6 -0.000003037 -0.000006021 -0.000002507 20 6 -0.000001609 -0.000000250 -0.000000292 21 6 -0.000000860 -0.000000055 -0.000000143 22 6 -0.000001512 -0.000001843 -0.000000878 23 6 -0.000002756 -0.000003934 -0.000001917 24 6 -0.000003400 -0.000004188 -0.000002149 25 6 -0.000002944 -0.000002327 -0.000001259 26 6 0.000000141 0.000000917 0.000000247 27 6 -0.000001430 -0.000000806 -0.000000318 28 6 -0.000001325 -0.000000790 -0.000000383 29 6 -0.000000085 0.000001070 0.000000310 30 6 0.000001273 0.000002762 0.000001373 31 6 0.000001562 0.000002488 0.000001285 32 1 0.000006587 -0.000006719 -0.000001781 33 1 0.000006912 0.000000877 0.000001212 34 1 -0.000001297 -0.000001189 -0.000000610 35 1 -0.000000085 0.000004722 0.000001841 36 1 0.000000125 0.000004847 0.000001894 37 1 0.000000156 0.000001537 0.000000619 38 1 -0.000000783 -0.000001734 -0.000000751 39 1 -0.000004410 -0.000005833 -0.000002785 40 1 -0.000003498 -0.000002508 -0.000001415 41 1 -0.000002293 -0.000002264 -0.000001183 42 1 -0.000000176 0.000001064 0.000000347 43 1 0.000002423 0.000004175 0.000001877 44 1 0.000004135 0.000002330 0.000001411 45 1 0.000003137 0.000000090 0.000000413 46 1 -0.000005066 0.000001770 0.000000055 47 1 -0.000004996 0.000005037 0.000001332 48 1 -0.000004245 0.000003492 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000052 Search for a local minimum. Step number 105 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 18 19 105 Trust test= 0.00D+00 RLast= 2.09D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00154 0.00232 0.00314 0.00381 0.00698 Eigenvalues --- 0.00887 0.01144 0.01372 0.01690 0.01764 Eigenvalues --- 0.01823 0.01899 0.01962 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02245 Eigenvalues --- 0.02255 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02312 0.02319 0.02330 0.02568 Eigenvalues --- 0.02605 0.02677 0.03588 0.03881 0.04737 Eigenvalues --- 0.04836 0.04988 0.05385 0.05462 0.05596 Eigenvalues --- 0.05697 0.05966 0.05986 0.06580 0.07009 Eigenvalues --- 0.07570 0.08334 0.08529 0.09622 0.12797 Eigenvalues --- 0.14887 0.15589 0.15891 0.15903 0.15991 Eigenvalues --- 0.16001 0.16002 0.16004 0.16009 0.16027 Eigenvalues --- 0.16030 0.16085 0.16203 0.16530 0.17174 Eigenvalues --- 0.19225 0.19573 0.21236 0.22057 0.22255 Eigenvalues --- 0.22882 0.22950 0.23183 0.23636 0.24090 Eigenvalues --- 0.24301 0.24678 0.24980 0.25007 0.25074 Eigenvalues --- 0.25336 0.25665 0.25846 0.26533 0.26701 Eigenvalues --- 0.29526 0.30073 0.30510 0.31268 0.32534 Eigenvalues --- 0.33848 0.34760 0.34958 0.34988 0.35052 Eigenvalues --- 0.35131 0.35237 0.35476 0.35857 0.35951 Eigenvalues --- 0.35988 0.36014 0.36050 0.36072 0.36186 Eigenvalues --- 0.36414 0.36496 0.36836 0.37474 0.38921 Eigenvalues --- 0.39317 0.40709 0.41694 0.42480 0.42958 Eigenvalues --- 0.43288 0.43911 0.46137 0.46234 0.47072 Eigenvalues --- 0.47196 0.47400 0.47636 0.48047 0.48385 Eigenvalues --- 0.48845 0.49606 0.50817 0.52376 0.53039 Eigenvalues --- 0.53631 0.53759 0.54615 0.55817 0.60346 Eigenvalues --- 0.63661 0.68435 1.29330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.91220038D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.53843045D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005927 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01616 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000059 0.000004 NO Predicted change in Energy=-3.181730D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902602 8.103145 6.706944 2 9 0 -1.697946 11.030878 3.033347 3 9 0 2.321113 9.169671 -0.074261 4 8 0 1.177304 8.315272 4.492321 5 7 0 1.079676 11.286645 4.980760 6 7 0 2.365491 11.070274 5.325436 7 7 0 2.158596 13.025046 4.211872 8 7 0 -0.480507 7.326307 6.511778 9 7 0 3.577049 4.015075 12.028634 10 6 0 2.968339 12.140050 4.844048 11 6 0 0.977272 12.448358 4.315598 12 6 0 0.046947 10.313783 5.240861 13 6 0 0.063488 9.133596 4.239502 14 6 0 -1.258134 8.319264 4.395882 15 6 0 -1.262532 7.089595 3.487085 16 6 0 -1.427901 7.895376 5.824322 17 6 0 -2.170545 7.374819 8.072277 18 6 0 -0.877212 7.027829 7.795473 19 6 0 2.820729 4.525204 11.313104 20 6 0 0.069093 6.385312 8.712492 21 6 0 -0.209407 6.270683 10.078586 22 6 0 0.686330 5.659794 10.934074 23 6 0 1.889805 5.153234 10.432580 24 6 0 2.181395 5.264924 9.070416 25 6 0 1.275731 5.875554 8.223240 26 6 0 0.192755 9.629651 2.811896 27 6 0 1.221320 9.171594 1.994998 28 6 0 1.317686 9.627941 0.693621 29 6 0 0.424055 10.533408 0.153388 30 6 0 -0.604295 11.000384 0.960203 31 6 0 -0.697933 10.542426 2.259059 32 1 0 4.029041 12.289387 4.960176 33 1 0 0.037496 12.824283 3.946881 34 1 0 0.991858 7.854043 5.328276 35 1 0 -2.085132 8.975098 4.125322 36 1 0 -2.727383 7.232172 8.981998 37 1 0 -1.127641 6.672414 10.482493 38 1 0 0.464428 5.577855 11.988004 39 1 0 3.110728 4.872441 8.684027 40 1 0 1.494952 5.956796 7.169207 41 1 0 1.937653 8.464696 2.381675 42 1 0 0.534540 10.864857 -0.868143 43 1 0 -1.328832 11.713617 0.596370 44 1 0 -0.907520 10.831507 5.209471 45 1 0 0.199186 9.921011 6.243300 46 1 0 -0.412117 6.452171 3.721643 47 1 0 -2.178067 6.518140 3.627604 48 1 0 -1.197704 7.387429 2.442114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849550 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647062 4.215469 4.784555 0.000000 5 N 5.382651 3.401914 5.619251 3.012833 0.000000 6 N 6.202035 4.665485 5.724595 3.113825 1.348680 7 N 7.487738 4.498727 5.767258 4.819082 2.185702 8 N 2.551100 5.225465 7.390736 2.793670 4.523546 9 N 9.328375 12.568304 13.214663 9.002583 10.430011 10 C 7.364438 5.126707 5.782026 4.237977 2.077026 11 C 6.297050 3.287889 5.641503 4.141696 1.342573 12 C 3.966883 2.903790 5.893331 2.414967 1.442444 13 C 3.993469 2.856071 4.868955 1.405047 2.493537 14 C 2.844643 3.066396 5.789333 2.437349 3.822668 15 C 3.752947 3.991137 5.463736 2.909567 5.033114 16 C 1.731166 4.206405 7.104380 2.955948 4.301192 17 C 1.711870 6.243471 9.474311 4.990855 5.951790 18 C 2.538386 6.275018 8.760678 4.097482 5.467132 19 C 8.171590 11.458472 12.308240 7.974242 9.425865 20 C 3.975443 7.546947 9.488482 4.771030 6.242610 21 C 4.688196 8.631952 10.857623 6.108164 7.267011 22 C 6.059622 9.846563 11.669413 6.984898 8.201105 23 C 6.749037 10.107784 11.256620 6.767039 8.246052 24 C 6.283990 9.205526 9.944430 5.592118 7.362078 25 C 4.971899 7.896525 8.988468 4.458886 6.311261 26 C 5.204120 2.363732 3.615437 2.349629 2.869883 27 C 6.352225 3.613478 2.343370 2.640425 3.661731 28 C 7.503059 4.066520 1.344068 4.021557 4.602989 29 C 7.740925 3.611721 2.347431 4.930907 4.929576 30 C 6.833832 2.344127 3.602727 4.781190 4.368362 31 C 5.531216 1.355778 4.055056 3.669358 3.334878 32 H 8.283930 6.172106 6.164025 4.913745 3.115231 33 H 6.208968 2.657556 5.894122 4.682718 2.125883 34 H 4.138792 4.753317 5.717097 0.972596 3.451266 35 H 2.844879 2.359778 6.090102 3.348663 4.011363 36 H 2.442368 7.132765 10.547845 6.047882 6.851449 37 H 4.410470 8.649349 11.383113 6.625249 7.512153 38 H 6.753042 10.705009 12.721897 8.011674 9.059266 39 H 7.106789 9.642608 9.787609 5.758613 7.679933 40 H 4.915179 7.283285 7.966990 3.581763 5.776595 41 H 6.501288 4.497505 2.583729 2.248396 3.931254 42 H 8.764870 4.498131 2.587613 5.970602 5.889375 43 H 7.269896 2.557584 4.499278 5.745250 5.020567 44 H 3.696856 2.323798 6.411209 3.345480 2.051441 45 H 3.625010 3.890336 6.706613 2.569248 2.057724 46 H 4.223773 4.805379 5.409643 2.567362 5.213728 47 H 3.538295 4.576949 6.401331 3.903323 5.931489 48 H 4.648408 3.724851 4.678740 3.271835 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688053 0.000000 9 N 9.806966 12.012217 7.606821 0.000000 10 C 1.318931 1.355931 6.152071 10.862965 0.000000 11 C 2.201372 1.318656 5.760532 11.720496 2.082946 12 C 2.440303 3.587315 3.289141 9.910056 3.468032 13 C 3.198312 4.419686 2.953889 9.960670 4.224027 14 C 4.643574 5.818271 2.463266 10.008194 5.715097 15 C 5.691036 6.889050 3.133108 10.287482 6.726717 16 C 4.971789 6.463472 1.301534 8.865650 6.189113 17 C 6.463524 8.097484 2.300813 7.744384 7.716023 18 C 5.740868 7.617410 1.376349 6.843740 7.045138 19 C 8.882418 11.095640 6.465065 1.159412 9.992814 20 C 6.220488 8.289009 2.455744 5.377785 7.515817 21 C 7.229012 9.254577 3.729605 4.819513 8.482212 22 C 7.971807 10.079807 4.867800 3.501346 9.180942 23 C 7.830744 10.036676 5.070830 2.586424 9.011688 24 C 6.910923 9.155625 4.228670 3.501575 8.108565 25 C 6.047310 8.245347 2.849238 4.820630 7.316267 26 C 3.621334 4.165713 4.409967 11.310401 4.258593 27 C 4.000741 4.543358 5.167456 11.524452 4.469999 28 C 4.963057 4.962413 6.510143 12.848794 5.124588 29 C 5.550448 5.068351 7.178638 13.908684 5.572878 30 C 5.280131 4.722942 6.658390 13.740028 5.398779 31 C 4.366447 4.258713 5.336320 12.503055 4.761946 32 H 2.094528 2.144695 6.882997 10.891815 1.077439 33 H 3.224364 2.146996 6.088905 12.467772 3.140530 34 H 3.497287 5.417278 1.961387 8.143445 4.744556 35 H 5.063406 5.866753 3.314892 10.914416 6.005919 36 H 7.351111 8.954567 3.340553 7.705685 8.582024 37 H 7.624853 9.511886 4.075897 5.620152 8.857999 38 H 8.841410 10.899500 5.825722 3.483151 10.018387 39 H 7.088628 9.347282 4.861800 3.484096 8.220940 40 H 5.504997 7.690670 2.492029 5.632002 6.768298 41 H 3.954467 4.918864 4.919469 10.749445 4.542447 42 H 6.461810 5.754175 8.247114 14.916542 6.338661 43 H 6.035394 5.191710 7.413514 14.629828 6.057252 44 H 3.283757 3.899729 3.763611 10.633724 4.107080 45 H 2.618426 4.195357 2.695654 8.930852 3.814479 46 H 5.622645 7.074713 2.924661 9.531998 6.711128 47 H 6.651953 7.841418 3.442863 10.486372 7.718232 48 H 5.879903 6.795551 4.132829 11.228197 6.761110 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439250 1.547849 0.000000 14 C 4.696051 2.528899 1.560216 0.000000 15 C 5.866813 3.896903 2.549980 1.529058 0.000000 16 C 5.365701 2.892109 2.503814 1.499648 2.477763 17 C 7.054231 4.644534 4.772249 3.903889 4.682929 18 C 6.703042 4.263520 4.238408 3.656518 4.326025 19 C 10.730320 8.835929 8.881187 8.881439 9.192153 20 C 7.544402 5.242671 5.249832 4.912721 5.438209 21 C 8.531348 6.309989 6.508890 6.131039 6.725145 22 C 9.485434 7.381131 7.567862 7.321316 7.829434 23 C 9.563943 7.548598 7.585046 7.508328 7.869347 24 C 8.698271 6.686728 6.541398 6.558248 6.809085 25 C 7.652482 5.486562 5.287205 5.200082 5.508887 26 C 3.289635 2.527681 1.516852 2.516189 3.004268 27 C 4.022676 3.635846 2.525830 3.555053 3.567991 28 C 4.603190 4.771011 3.793502 4.696192 4.572107 29 C 4.614875 5.106155 4.334260 5.072568 5.081137 30 C 3.982043 4.384014 3.832054 4.406791 4.702412 31 C 3.266227 3.081926 2.546904 3.134053 3.707946 32 H 3.123147 4.454085 5.118985 6.635851 7.563635 33 H 1.077243 2.824374 3.702361 4.709082 5.898146 34 H 4.704621 2.636440 1.919519 2.479567 3.009425 35 H 4.634442 2.753591 2.157481 1.089609 2.153866 36 H 7.918860 5.584741 5.821996 4.936893 5.688601 37 H 8.707627 6.489525 6.815508 6.306820 7.009135 38 H 10.311772 8.253923 8.534831 8.253657 8.805304 39 H 9.001629 7.130943 6.870001 7.025363 7.144885 40 H 7.109954 4.979816 4.552397 4.566406 4.737612 41 H 4.531220 3.894719 2.722396 3.780375 3.654315 42 H 5.438259 6.153158 5.413611 6.115855 6.037390 43 H 4.437411 5.042182 4.676267 5.095382 5.453641 44 H 2.639253 1.086292 2.183255 2.663873 4.134556 45 H 3.272451 1.087350 2.157230 2.846458 4.213105 46 H 6.183643 4.175022 2.772078 2.157865 1.088362 47 H 6.752554 4.686170 3.498513 2.163464 1.088353 48 H 5.818373 4.236235 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715934 6.598187 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218374 0.000000 21 C 4.714140 3.015038 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195471 4.257326 1.427012 2.791363 24 C 5.521179 4.938352 3.753451 2.446544 2.417685 25 C 4.140544 3.761303 2.479089 3.709140 1.398283 26 C 3.835225 6.192017 5.722792 10.258273 6.734840 27 C 4.828129 7.187939 6.530319 10.534426 7.363133 28 C 6.071583 8.466928 7.874926 11.877309 8.739332 29 C 6.522917 8.911646 8.507869 12.898907 9.517929 30 C 5.829156 8.135076 7.910537 12.682323 9.047118 31 C 4.500092 6.782022 6.560214 11.426446 7.714709 32 H 7.059199 8.501354 7.732672 10.104566 8.038605 33 H 5.474148 7.182687 7.017637 11.440382 8.010768 34 H 2.470426 4.214260 3.203609 7.088307 3.802840 35 H 2.117630 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825386 2.718486 2.721968 4.570563 2.155807 38 H 6.851481 5.050256 4.634624 2.667530 3.396653 39 H 6.157532 5.876052 4.619404 2.667717 3.397224 40 H 3.756311 4.032641 2.677029 4.580286 2.144395 41 H 4.847979 7.102681 6.268752 9.801522 6.920593 42 H 7.580111 9.971407 9.579878 13.921229 10.586384 43 H 6.474586 8.684632 8.601607 13.555092 9.809000 44 H 3.044619 4.662572 4.599597 9.535388 5.744004 45 H 2.631758 3.929870 3.455195 7.854306 4.314511 46 H 2.745162 4.782402 4.140506 8.473179 5.014440 47 H 2.699092 4.526486 4.395809 9.382252 5.560887 48 H 3.427876 5.713608 5.374986 10.150596 6.475080 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015559 9.053903 8.999618 7.885088 6.674483 27 C 8.706702 9.619045 9.369465 8.139125 7.046831 28 C 10.083688 11.000531 10.733016 9.484335 8.412926 29 C 10.820427 11.834022 11.694292 10.505168 9.356466 30 C 10.279637 11.387086 11.407701 10.316547 9.085708 31 C 8.923646 10.050481 10.126511 9.084996 7.826014 32 H 8.965900 9.529569 9.243820 8.345715 7.704904 33 H 8.978221 10.028548 10.214712 9.380343 8.252594 34 H 5.149322 6.027690 5.844193 4.703419 3.517928 35 H 6.802467 8.064202 8.377844 7.511498 6.139666 36 H 2.909840 4.235140 5.267314 5.289044 4.294304 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286495 9.087178 8.705466 7.418706 6.423836 42 H 11.894989 12.899924 12.734430 11.525898 10.396910 43 H 10.990499 12.148159 12.253541 11.212350 9.951676 44 H 6.707962 7.877694 8.206624 7.445478 6.197649 45 H 5.310486 6.355993 6.568101 5.796627 4.630856 46 H 6.362763 7.338502 7.212680 6.061785 4.842075 47 H 6.749224 7.894684 8.044766 7.085172 5.784592 48 H 7.780717 8.868353 8.852790 7.736778 6.467230 26 27 28 29 30 26 C 0.000000 27 C 1.391072 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138715 5.137724 5.712988 6.259760 6.255327 33 H 3.393814 4.307368 4.737002 4.448384 3.557913 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938212 4.876673 4.949808 4.038891 36 H 7.235003 8.256620 9.528876 9.938514 9.113513 37 H 8.326270 9.154293 10.513647 11.135773 10.472785 38 H 10.034532 10.646503 12.028896 12.830326 12.335251 39 H 8.101083 8.172863 9.469761 10.584732 10.536155 40 H 5.845660 6.097724 7.445934 8.444756 8.270209 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898868 4.197631 5.176197 5.236977 4.263420 45 H 3.443758 4.433334 5.668850 6.124754 5.451765 46 H 3.360043 3.611742 4.716635 5.485264 5.324352 47 H 3.995958 4.611080 5.522627 5.913002 5.448147 48 H 2.664146 3.038887 3.795301 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717708 0.000000 33 H 2.931973 4.152748 0.000000 34 H 4.416208 5.388159 5.246175 0.000000 35 H 2.804242 7.004613 4.399274 3.488801 0.000000 36 H 7.763656 9.348782 8.016774 5.250634 5.199767 37 H 9.098709 9.414762 9.050816 5.696883 6.828819 38 H 10.984099 10.350918 10.832944 7.057705 8.936627 39 H 9.377358 8.349937 9.752800 4.963933 8.038069 40 H 7.067270 7.169598 7.724632 2.691036 5.585014 41 H 3.358320 5.064665 5.006642 3.154343 4.414024 42 H 3.376736 6.943351 5.222151 6.904328 5.947147 43 H 2.129379 6.934055 3.785017 6.532446 4.530450 44 H 2.971940 5.153368 2.541328 3.533701 2.451205 45 H 4.130999 4.682243 3.705223 2.395402 3.255563 46 H 4.353278 7.438477 6.391924 2.552971 3.054029 47 H 4.500955 8.579699 6.691644 3.837362 2.508586 48 H 3.199576 7.595307 5.774896 3.652648 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304019 4.943496 4.291477 0.000000 40 H 4.768742 4.285787 4.942306 2.466017 0.000000 41 H 8.175936 8.844860 10.138333 7.348472 5.422730 42 H 10.993716 12.213777 13.901001 11.566751 9.466279 43 H 9.610309 11.099083 13.062645 11.485712 9.182425 44 H 5.522596 6.719469 8.685138 7.983065 5.777131 45 H 4.826502 5.503145 7.206593 6.318408 4.272155 46 H 5.800016 6.802174 8.358558 6.287388 3.970894 47 H 5.429652 6.936621 8.818345 7.499807 5.133140 48 H 6.718191 8.072413 9.857041 7.990572 5.625168 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657600 6.246442 4.715541 0.000000 45 H 4.478310 7.181638 6.118504 1.767089 0.000000 46 H 3.371526 6.436931 6.187932 4.651628 4.331892 47 H 4.720230 6.816445 6.074748 4.766732 4.906397 48 H 3.315814 5.104015 4.705302 4.427657 4.776960 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704138 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469604876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071084634 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 -0.000024 0.000027 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2563. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3030 1647. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2563. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2546 485. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 5 cycles NFock= 5 Conv=0.32D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000011 0.000005721 0.000002303 2 9 0.000002791 0.000004364 0.000002082 3 9 -0.000002856 -0.000002365 -0.000001179 4 8 -0.000000946 -0.000001339 -0.000000528 5 7 0.000004759 -0.000001389 0.000000276 6 7 0.000004703 -0.000003664 -0.000000881 7 7 0.000007415 -0.000003082 -0.000000256 8 7 -0.000001372 0.000001201 0.000000387 9 7 -0.000003609 -0.000007488 -0.000003315 10 6 0.000006137 -0.000004820 -0.000000991 11 6 0.000006459 -0.000000893 0.000000114 12 6 0.000003153 0.000000608 0.000000617 13 6 0.000000251 0.000000798 0.000000484 14 6 -0.000001070 0.000003221 0.000001062 15 6 -0.000004090 0.000003397 0.000000839 16 6 -0.000000912 0.000002999 0.000001300 17 6 -0.000000273 0.000004106 0.000001581 18 6 -0.000001140 0.000001727 0.000000228 19 6 -0.000003456 -0.000005732 -0.000002860 20 6 -0.000001653 -0.000000219 -0.000000286 21 6 -0.000000892 -0.000000042 -0.000000029 22 6 -0.000001270 -0.000001899 -0.000000925 23 6 -0.000002560 -0.000004051 -0.000001804 24 6 -0.000003544 -0.000004225 -0.000001973 25 6 -0.000002758 -0.000002435 -0.000001285 26 6 0.000000248 0.000000739 0.000000439 27 6 -0.000001062 -0.000000959 -0.000000659 28 6 -0.000001387 -0.000000692 -0.000000614 29 6 -0.000000028 0.000000989 0.000000480 30 6 0.000001435 0.000002739 0.000001090 31 6 0.000001286 0.000002773 0.000000967 32 1 0.000006591 -0.000006687 -0.000001759 33 1 0.000006791 0.000000937 0.000001169 34 1 -0.000001409 -0.000001114 -0.000000721 35 1 -0.000000144 0.000004783 0.000001796 36 1 0.000000142 0.000004842 0.000001906 37 1 0.000000166 0.000001609 0.000000633 38 1 -0.000000801 -0.000001684 -0.000000751 39 1 -0.000004454 -0.000005850 -0.000002813 40 1 -0.000003535 -0.000002544 -0.000001380 41 1 -0.000002314 -0.000002237 -0.000001110 42 1 -0.000000181 0.000001037 0.000000431 43 1 0.000002421 0.000004146 0.000001929 44 1 0.000004015 0.000002359 0.000001450 45 1 0.000003178 -0.000000008 0.000000365 46 1 -0.000005035 0.000001763 0.000000077 47 1 -0.000004987 0.000005074 0.000001347 48 1 -0.000004216 0.000003486 0.000000765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007488 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000067 Search for a local minimum. Step number 106 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 17 18 19 106 DE= 4.68D-11 DEPred=-3.18D-11 R=-1.47D+00 Trust test=-1.47D+00 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00203 0.00228 0.00284 0.00364 0.00699 Eigenvalues --- 0.00890 0.01141 0.01375 0.01689 0.01760 Eigenvalues --- 0.01821 0.01897 0.01961 0.02111 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02242 Eigenvalues --- 0.02255 0.02257 0.02273 0.02282 0.02292 Eigenvalues --- 0.02304 0.02313 0.02319 0.02331 0.02552 Eigenvalues --- 0.02600 0.02674 0.03587 0.03885 0.04736 Eigenvalues --- 0.04836 0.04974 0.05390 0.05461 0.05593 Eigenvalues --- 0.05698 0.05946 0.05990 0.06554 0.06963 Eigenvalues --- 0.07557 0.08305 0.08480 0.09622 0.12793 Eigenvalues --- 0.14816 0.15547 0.15887 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16027 Eigenvalues --- 0.16030 0.16082 0.16209 0.16540 0.17160 Eigenvalues --- 0.19228 0.19547 0.21277 0.22058 0.22255 Eigenvalues --- 0.22883 0.22957 0.23139 0.23634 0.24104 Eigenvalues --- 0.24296 0.24680 0.24980 0.25006 0.25071 Eigenvalues --- 0.25341 0.25656 0.25845 0.26536 0.26653 Eigenvalues --- 0.29453 0.30061 0.30503 0.31238 0.32477 Eigenvalues --- 0.33818 0.34750 0.34951 0.34988 0.35053 Eigenvalues --- 0.35138 0.35238 0.35477 0.35855 0.35950 Eigenvalues --- 0.35987 0.36013 0.36051 0.36069 0.36177 Eigenvalues --- 0.36412 0.36497 0.36810 0.37457 0.38976 Eigenvalues --- 0.39317 0.40622 0.41677 0.42499 0.42946 Eigenvalues --- 0.43249 0.43964 0.46123 0.46222 0.47060 Eigenvalues --- 0.47182 0.47411 0.47636 0.48059 0.48363 Eigenvalues --- 0.48841 0.49594 0.50848 0.52385 0.53021 Eigenvalues --- 0.53553 0.53727 0.54603 0.55822 0.60380 Eigenvalues --- 0.63674 0.68708 1.29303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-7.33013157D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43125 0.56875 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 -0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 -0.00000 0.00000 2.21679 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 -0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A59 2.09445 0.00000 0.00000 -0.00000 0.00000 2.09446 A60 2.08975 0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 A73 2.07459 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-0.85111 D7 -2.93438 0.00000 0.00001 0.00000 0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 -0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13727 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 -0.00000 0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34744 -0.00000 -0.00002 -0.00001 -0.00002 -1.34746 D15 2.79716 -0.00000 -0.00002 -0.00001 -0.00003 2.79713 D16 0.75018 -0.00000 -0.00002 -0.00001 -0.00003 0.75016 D17 1.70794 -0.00000 -0.00002 -0.00001 -0.00002 1.70792 D18 -0.43065 -0.00000 -0.00002 -0.00001 -0.00003 -0.43067 D19 -2.47762 -0.00000 -0.00002 -0.00001 -0.00003 -2.47765 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 -0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.01746 D79 -0.00490 0.00000 -0.00000 0.00000 -0.00000 -0.00490 D80 3.12298 -0.00000 -0.00000 0.00000 -0.00000 3.12298 D81 -3.14056 0.00000 0.00000 -0.00000 0.00000 -3.14056 D82 -0.00587 -0.00000 0.00000 -0.00000 0.00000 -0.00587 D83 0.00218 0.00000 0.00000 -0.00000 0.00000 0.00218 D84 3.13686 -0.00000 0.00000 -0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 -0.00000 0.00000 0.00445 D86 3.13881 -0.00000 -0.00000 0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 -0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 -0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 -0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 -0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 -0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 -0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 -0.00000 -0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 -0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 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-0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01616 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000031 0.000004 NO Predicted change in Energy=-3.362735D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103175 6.706956 2 9 0 -1.697961 11.030865 3.033328 3 9 0 2.321129 9.169674 -0.074249 4 8 0 1.177307 8.315294 4.492333 5 7 0 1.079659 11.286658 4.980766 6 7 0 2.365464 11.070302 5.325486 7 7 0 2.158591 13.025049 4.211874 8 7 0 -0.480507 7.326303 6.511775 9 7 0 3.577045 4.015035 12.028610 10 6 0 2.968321 12.140071 4.844094 11 6 0 0.977268 12.448356 4.315577 12 6 0 0.046927 10.313796 5.240857 13 6 0 0.063484 9.133605 4.239503 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262514 7.089589 3.487091 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170532 7.374849 8.072288 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820726 4.525173 11.313085 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209383 6.270715 10.078591 22 6 0 0.686352 5.659816 10.934073 23 6 0 1.889805 5.153215 10.432567 24 6 0 2.181375 5.264873 9.070396 25 6 0 1.275713 5.875514 8.223225 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221327 9.171600 1.995005 28 6 0 1.317694 9.627939 0.693625 29 6 0 0.424058 10.533395 0.153383 30 6 0 -0.604301 11.000367 0.960189 31 6 0 -0.697940 10.542417 2.259048 32 1 0 4.029018 12.289417 4.960251 33 1 0 0.037500 12.824268 3.946823 34 1 0 0.991857 7.854059 5.328284 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727364 7.232214 8.982014 37 1 0 -1.127598 6.672480 10.482506 38 1 0 0.464466 5.577901 11.988009 39 1 0 3.110691 4.872359 8.683998 40 1 0 1.494917 5.956732 7.169187 41 1 0 1.937664 8.464711 2.381690 42 1 0 0.534545 10.864838 -0.868150 43 1 0 -1.328842 11.713591 0.596348 44 1 0 -0.907541 10.831517 5.209455 45 1 0 0.199157 9.921027 6.243299 46 1 0 -0.412095 6.452173 3.721657 47 1 0 -2.178045 6.518126 3.627608 48 1 0 -1.197683 7.387417 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647054 4.215470 4.784555 0.000000 5 N 5.382621 3.401929 5.619257 3.012824 0.000000 6 N 6.201992 4.665509 5.724639 3.113829 1.348680 7 N 7.487712 4.498748 5.767251 4.819063 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523552 9 N 9.328374 12.568320 13.214645 9.002580 10.430031 10 C 7.364400 5.126734 5.782060 4.237970 2.077026 11 C 6.297031 3.287901 5.641479 4.141674 1.342573 12 C 3.966855 2.903792 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991137 5.463734 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301187 17 C 1.711870 6.243468 9.474307 4.990846 5.951764 18 C 2.538386 6.275022 8.760672 4.097477 5.467125 19 C 8.171589 11.458487 12.308223 7.974239 9.425882 20 C 3.975443 7.546956 9.488473 4.771026 6.242611 21 C 4.688197 8.631953 10.857606 6.108149 7.266989 22 C 6.059623 9.846568 11.669395 6.984885 8.201092 23 C 6.749036 10.107798 11.256606 6.767036 8.246066 24 C 6.283988 9.205547 9.944423 5.592127 7.362116 25 C 4.971897 7.896544 8.988463 4.458897 6.311296 26 C 5.204114 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066520 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347431 4.930907 4.929589 30 C 6.833827 2.344127 3.602726 4.781191 4.368378 31 C 5.531209 1.355778 4.055056 3.669358 3.334892 32 H 8.283887 6.172137 6.164080 4.913742 3.115231 33 H 6.208960 2.657554 5.894069 4.682691 2.125883 34 H 4.138782 4.753319 5.717095 0.972596 3.451263 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047872 6.851418 37 H 4.410472 8.649341 11.383092 6.625225 7.512108 38 H 6.753044 10.705009 12.721875 8.011655 9.059240 39 H 7.106787 9.642635 9.787606 5.758631 7.679991 40 H 4.915175 7.283311 7.966994 3.581792 5.776654 41 H 6.501285 4.497505 2.583729 2.248395 3.931254 42 H 8.764868 4.498131 2.587613 5.970603 5.889389 43 H 7.269891 2.557584 4.499278 5.745250 5.020584 44 H 3.696834 2.323797 6.411206 3.345480 2.051442 45 H 3.624969 3.890335 6.706617 2.569249 2.057722 46 H 4.223788 4.805379 5.409642 2.567364 5.213725 47 H 3.538323 4.576949 6.401330 3.903325 5.931490 48 H 4.648425 3.724851 4.678738 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688056 0.000000 9 N 9.806967 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862966 0.000000 11 C 2.201372 1.318656 5.760541 11.720522 2.082946 12 C 2.440303 3.587315 3.289154 9.910081 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008189 5.715100 15 C 5.691046 6.889046 3.133095 10.287457 6.726722 16 C 4.971778 6.463468 1.301534 8.865648 6.189104 17 C 6.463479 8.097460 2.300813 7.744384 7.715982 18 C 5.740842 7.617401 1.376349 6.843740 7.045115 19 C 8.882416 11.095652 6.465063 1.159412 9.992812 20 C 6.220469 8.289007 2.455743 5.377785 7.515799 21 C 7.228961 9.254549 3.729604 4.819513 8.482163 22 C 7.971765 10.079787 4.867798 3.501346 9.180901 23 C 7.830738 10.036684 5.070828 2.586424 9.011681 24 C 6.910951 9.155658 4.228669 3.501574 8.108592 25 C 6.047336 8.245378 2.849237 4.820630 7.316291 26 C 3.621364 4.165713 4.409969 11.310403 4.258615 27 C 4.000778 4.543351 5.167454 11.524444 4.470024 28 C 4.963101 4.962412 6.510141 12.848784 5.124624 29 C 5.550494 5.068362 7.178638 13.908680 5.572922 30 C 5.280172 4.722961 6.658393 13.740032 5.398821 31 C 4.366481 4.258728 5.336325 12.503062 4.761978 32 H 2.094528 2.144695 6.882990 10.891803 1.077439 33 H 3.224364 2.146996 6.088919 12.467809 3.140531 34 H 3.497288 5.417266 1.961386 8.143444 4.744549 35 H 5.063414 5.866761 3.314893 10.914416 6.005928 36 H 7.351055 8.954537 3.340554 7.705684 8.581973 37 H 7.624774 9.511835 4.075894 5.620153 8.857923 38 H 8.841350 10.899465 5.825720 3.483152 10.018327 39 H 7.088686 9.347339 4.861799 3.484095 8.220996 40 H 5.505060 7.690725 2.492030 5.632002 6.768357 41 H 3.954497 4.918847 4.919465 10.749430 4.542461 42 H 6.461858 5.754188 8.247112 14.916535 6.338708 43 H 6.035434 5.191738 7.413518 14.629836 6.057296 44 H 3.283755 3.899733 3.763632 10.633759 4.107080 45 H 2.618416 4.195357 2.695666 8.930885 3.814472 46 H 5.622652 7.074704 2.924644 9.531965 6.711130 47 H 6.651960 7.841417 3.442849 10.486342 7.718237 48 H 5.879921 6.795550 4.132818 11.228171 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644516 4.772241 3.903889 4.682938 18 C 6.703042 4.263521 4.238406 3.656517 4.326020 19 C 10.730344 8.835952 8.881192 8.881435 9.192130 20 C 7.544410 5.242681 5.249834 4.912718 5.438197 21 C 8.531337 6.309981 6.508881 6.131035 6.725140 22 C 9.485431 7.381132 7.567856 7.321313 7.829424 23 C 9.563963 7.548619 7.585050 7.508324 7.869326 24 C 8.698311 6.686767 6.541412 6.558245 6.809057 25 C 7.652518 5.486599 5.287220 5.200079 5.508860 26 C 3.289621 2.527682 1.516853 2.516189 3.004268 27 C 4.022654 3.635847 2.525830 3.555053 3.567991 28 C 4.603170 4.771013 3.793503 4.696192 4.572105 29 C 4.614865 5.106158 4.334260 5.072568 5.081136 30 C 3.982042 4.384016 3.832055 4.406791 4.702411 31 C 3.266227 3.081928 2.546905 3.134053 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824374 3.702342 4.709076 5.898130 34 H 4.704610 2.636445 1.919520 2.479564 3.009418 35 H 4.634447 2.753590 2.157481 1.089609 2.153866 36 H 7.918843 5.584719 5.821986 4.936894 5.688612 37 H 8.707596 6.489497 6.815490 6.306816 7.009138 38 H 10.311757 8.253914 8.534820 8.253653 8.805298 39 H 9.001685 7.130996 6.870023 7.025361 7.144850 40 H 7.110009 4.979873 4.552424 4.566404 4.737575 41 H 4.531192 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037388 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846452 4.213100 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258274 6.734840 27 C 4.828128 7.187934 6.530315 10.534418 7.363127 28 C 6.071582 8.466924 7.874921 11.877300 8.739326 29 C 6.522917 8.911643 8.507867 12.898903 9.517926 30 C 5.829157 8.135073 7.910537 12.682326 9.047120 31 C 4.500093 6.782018 6.560215 11.426452 7.714712 32 H 7.059187 8.501304 7.732641 10.104551 8.038577 33 H 5.474153 7.182690 7.017650 11.440417 8.010789 34 H 2.470422 4.214250 3.203603 7.088306 3.802835 35 H 2.117630 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801508 6.920583 42 H 7.580110 9.971404 9.579875 13.921223 10.586381 43 H 6.474587 8.684630 8.601609 13.555099 9.809003 44 H 3.044625 4.662565 4.599608 9.535421 5.744024 45 H 2.631748 3.929841 3.455191 7.854336 4.314522 46 H 2.745161 4.782408 4.140497 8.473148 5.014423 47 H 2.699093 4.526501 4.395806 9.382224 5.560873 48 H 3.427876 5.713615 5.374982 10.150571 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015550 9.053896 8.999618 7.885097 6.674493 27 C 8.706688 9.619032 9.369458 8.139126 7.046834 28 C 10.083675 11.000517 10.733008 9.484334 8.412926 29 C 10.820418 11.834013 11.694289 10.505171 9.356470 30 C 10.279631 11.387083 11.407704 10.316557 9.085718 31 C 8.923641 10.050479 10.126517 9.085009 7.826027 32 H 8.965836 9.529511 9.243801 8.345735 7.704923 33 H 8.978228 10.028562 10.214743 9.380386 8.252634 34 H 5.149308 6.027679 5.844192 4.703428 3.517939 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286477 9.087160 8.705453 7.418703 6.423835 42 H 11.894979 12.899914 12.734425 11.525899 10.396912 43 H 10.990496 12.148159 12.253547 11.212362 9.951688 44 H 6.707967 7.877706 8.206654 7.445522 6.197691 45 H 5.310475 6.355993 6.568127 5.796674 4.630902 46 H 6.362753 7.338485 7.212652 6.061747 4.842040 47 H 6.749224 7.894676 8.044741 7.085134 5.784556 48 H 7.780711 8.868342 8.852768 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138745 5.137762 5.713041 6.259819 6.255381 33 H 3.393779 4.307322 4.736952 4.448339 3.557880 34 H 3.181747 3.591562 4.973217 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234997 8.256614 9.528871 9.938510 9.113510 37 H 8.326253 9.154274 10.513629 11.135758 10.472773 38 H 10.034520 10.646485 12.028878 12.830313 12.335243 39 H 8.101099 8.172870 9.469765 10.584741 10.536170 40 H 5.845680 6.097736 7.445943 8.444767 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485263 5.324352 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664146 3.038886 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717748 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388153 5.246162 0.000000 35 H 2.804243 7.004623 4.399276 3.488798 0.000000 36 H 7.763651 9.348720 8.016775 5.250623 5.199769 37 H 9.098697 9.414668 9.050807 5.696861 6.828819 38 H 10.984093 10.350838 10.832950 7.057689 8.936627 39 H 9.377378 8.349993 9.752856 4.963951 8.038070 40 H 7.067290 7.169655 7.724684 2.691067 5.585015 41 H 3.358320 5.064692 5.006596 3.154340 4.414025 42 H 3.376735 6.943416 5.222106 6.904326 5.947147 43 H 2.129379 6.934110 3.784994 6.532446 4.530450 44 H 2.971938 5.153367 2.541338 3.533708 2.451207 45 H 4.131000 4.682234 3.705232 2.395409 3.255556 46 H 4.353278 7.438482 6.391904 2.552962 3.054030 47 H 4.500953 8.579707 6.691634 3.837355 2.508586 48 H 3.199575 7.595327 5.774873 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844838 10.138311 7.348475 5.422740 42 H 10.993714 12.213762 13.900987 11.566757 9.466287 43 H 9.610306 11.099073 13.062640 11.485730 9.182442 44 H 5.522585 6.719456 8.685142 7.983120 5.777187 45 H 4.826469 5.503110 7.206582 6.318473 4.272224 46 H 5.800025 6.802174 8.358546 6.287342 3.970846 47 H 5.429672 6.936634 8.818344 7.499757 5.133088 48 H 6.718202 8.072415 9.857034 7.990536 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436930 6.187931 4.651630 4.331888 47 H 4.720230 6.816443 6.074745 4.766735 4.906390 48 H 3.315814 5.104013 4.705300 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468517000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069996790 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000011 0.000013 -0.000014 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2170. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2170. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000040 0.000005709 0.000002234 2 9 0.000002833 0.000004314 0.000002057 3 9 -0.000002813 -0.000002390 -0.000001206 4 8 -0.000001067 -0.000001317 -0.000000650 5 7 0.000004922 -0.000001341 0.000000159 6 7 0.000004590 -0.000003649 -0.000000951 7 7 0.000007420 -0.000003006 -0.000000309 8 7 -0.000001436 0.000001231 0.000000412 9 7 -0.000003606 -0.000007471 -0.000003285 10 6 0.000006188 -0.000004891 -0.000000968 11 6 0.000006370 -0.000000858 0.000000388 12 6 0.000003171 0.000000604 0.000000615 13 6 0.000000315 0.000000673 0.000000423 14 6 -0.000001161 0.000003167 0.000001047 15 6 -0.000004055 0.000003394 0.000000821 16 6 -0.000000841 0.000003119 0.000001191 17 6 -0.000000275 0.000004031 0.000001537 18 6 -0.000001067 0.000001761 0.000000333 19 6 -0.000003379 -0.000005792 -0.000002827 20 6 -0.000001634 -0.000000243 -0.000000289 21 6 -0.000000892 -0.000000034 -0.000000083 22 6 -0.000001271 -0.000001934 -0.000000910 23 6 -0.000002600 -0.000004030 -0.000001828 24 6 -0.000003461 -0.000004230 -0.000001929 25 6 -0.000002873 -0.000002375 -0.000001276 26 6 0.000000178 0.000000798 0.000000436 27 6 -0.000001144 -0.000000899 -0.000000626 28 6 -0.000001353 -0.000000720 -0.000000503 29 6 -0.000000064 0.000001002 0.000000452 30 6 0.000001440 0.000002739 0.000001092 31 6 0.000001340 0.000002741 0.000001108 32 1 0.000006599 -0.000006682 -0.000001789 33 1 0.000006802 0.000000901 0.000001163 34 1 -0.000001353 -0.000001174 -0.000000625 35 1 -0.000000138 0.000004792 0.000001803 36 1 0.000000125 0.000004849 0.000001884 37 1 0.000000155 0.000001576 0.000000621 38 1 -0.000000799 -0.000001700 -0.000000762 39 1 -0.000004461 -0.000005830 -0.000002799 40 1 -0.000003531 -0.000002519 -0.000001395 41 1 -0.000002306 -0.000002265 -0.000001133 42 1 -0.000000190 0.000001047 0.000000413 43 1 0.000002427 0.000004150 0.000001922 44 1 0.000004005 0.000002370 0.000001396 45 1 0.000003127 0.000000058 0.000000410 46 1 -0.000005040 0.000001759 0.000000075 47 1 -0.000005002 0.000005052 0.000001339 48 1 -0.000004238 0.000003514 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007471 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000205 RMS 0.000000033 Search for a local minimum. Step number 107 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 107 DE= -5.82D-11 DEPred=-3.36D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00174 0.00233 0.00304 0.00360 0.00696 Eigenvalues --- 0.00891 0.01143 0.01373 0.01689 0.01763 Eigenvalues --- 0.01816 0.01894 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02255 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02318 0.02331 0.02561 Eigenvalues --- 0.02601 0.02674 0.03588 0.03900 0.04727 Eigenvalues --- 0.04839 0.04981 0.05419 0.05463 0.05594 Eigenvalues --- 0.05698 0.05967 0.05995 0.06549 0.06985 Eigenvalues --- 0.07562 0.08383 0.08485 0.09631 0.12793 Eigenvalues --- 0.14855 0.15581 0.15890 0.15903 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16009 0.16027 Eigenvalues --- 0.16033 0.16083 0.16202 0.16558 0.17170 Eigenvalues --- 0.19231 0.19560 0.21235 0.22059 0.22260 Eigenvalues --- 0.22890 0.22953 0.23175 0.23634 0.24115 Eigenvalues --- 0.24324 0.24678 0.24968 0.25004 0.25055 Eigenvalues --- 0.25347 0.25671 0.25861 0.26589 0.26702 Eigenvalues --- 0.29539 0.30070 0.30508 0.31221 0.32540 Eigenvalues --- 0.33798 0.34757 0.34960 0.34994 0.35054 Eigenvalues --- 0.35138 0.35233 0.35469 0.35856 0.35950 Eigenvalues --- 0.35988 0.36010 0.36051 0.36073 0.36179 Eigenvalues --- 0.36416 0.36496 0.36795 0.37472 0.38955 Eigenvalues --- 0.39337 0.40676 0.41763 0.42484 0.42959 Eigenvalues --- 0.43275 0.43979 0.46123 0.46213 0.47088 Eigenvalues --- 0.47190 0.47432 0.47637 0.48058 0.48365 Eigenvalues --- 0.48844 0.49697 0.50877 0.52346 0.53021 Eigenvalues --- 0.53587 0.53719 0.54602 0.55837 0.60384 Eigenvalues --- 0.63685 0.68807 1.29340 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-6.92109085D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.73635688D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.735824D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103170 6.706954 2 9 0 -1.697959 11.030867 3.033331 3 9 0 2.321129 9.169676 -0.074250 4 8 0 1.177306 8.315289 4.492331 5 7 0 1.079660 11.286655 4.980765 6 7 0 2.365468 11.070296 5.325474 7 7 0 2.158588 13.025050 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015044 12.028614 10 6 0 2.968322 12.140068 4.844085 11 6 0 0.977265 12.448357 4.315584 12 6 0 0.046930 10.313792 5.240858 13 6 0 0.063485 9.133602 4.239503 14 6 0 -1.258132 8.319261 4.395881 15 6 0 -1.262517 7.089589 3.487089 16 6 0 -1.427900 7.895377 5.824323 17 6 0 -2.170534 7.374845 8.072286 18 6 0 -0.877207 7.027837 7.795474 19 6 0 2.820727 4.525180 11.313088 20 6 0 0.069096 6.385312 8.712490 21 6 0 -0.209384 6.270715 10.078590 22 6 0 0.686351 5.659818 10.934074 23 6 0 1.889805 5.153219 10.432569 24 6 0 2.181375 5.264877 9.070398 25 6 0 1.275713 5.875516 8.223226 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221327 9.171600 1.995004 28 6 0 1.317695 9.627941 0.693625 29 6 0 0.424060 10.533399 0.153385 30 6 0 -0.604298 11.000372 0.960192 31 6 0 -0.697938 10.542418 2.259050 32 1 0 4.029020 12.289413 4.960235 33 1 0 0.037494 12.824272 3.946840 34 1 0 0.991856 7.854054 5.328282 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727366 7.232209 8.982012 37 1 0 -1.127601 6.672479 10.482505 38 1 0 0.464465 5.577904 11.988010 39 1 0 3.110692 4.872363 8.684001 40 1 0 1.494918 5.956733 7.169188 41 1 0 1.937664 8.464709 2.381688 42 1 0 0.534548 10.864844 -0.868147 43 1 0 -1.328838 11.713597 0.596353 44 1 0 -0.907539 10.831513 5.209459 45 1 0 0.199162 9.921022 6.243299 46 1 0 -0.412099 6.452171 3.721654 47 1 0 -2.178049 6.518128 3.627605 48 1 0 -1.197685 7.387419 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382624 3.401925 5.619255 3.012826 0.000000 6 N 6.201998 4.665502 5.724626 3.113828 1.348680 7 N 7.487714 4.498743 5.767253 4.819068 2.185702 8 N 2.551101 5.225472 7.390732 2.793671 4.523551 9 N 9.328374 12.568316 13.214647 9.002579 10.430026 10 C 7.364405 5.126727 5.782050 4.237972 2.077026 11 C 6.297030 3.287898 5.641486 4.141680 1.342573 12 C 3.966858 2.903792 5.893332 2.414965 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437350 3.822668 15 C 3.752963 3.991137 5.463736 2.909568 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301187 17 C 1.711870 6.243468 9.474308 4.990846 5.951766 18 C 2.538386 6.275021 8.760673 4.097477 5.467125 19 C 8.171589 11.458484 12.308225 7.974238 9.425877 20 C 3.975443 7.546953 9.488474 4.771025 6.242610 21 C 4.688197 8.631951 10.857608 6.108149 7.266988 22 C 6.059623 9.846565 11.669396 6.984885 8.201090 23 C 6.749036 10.107795 11.256608 6.767036 8.246062 24 C 6.283988 9.205545 9.944425 5.592126 7.362112 25 C 4.971897 7.896542 8.988465 4.458896 6.311293 26 C 5.204114 2.363733 3.615437 2.349629 2.869888 27 C 6.352222 3.613478 2.343370 2.640425 3.661734 28 C 7.503057 4.066521 1.344068 4.021558 4.602995 29 C 7.740924 3.611721 2.347430 4.930907 4.929585 30 C 6.833828 2.344127 3.602726 4.781191 4.368373 31 C 5.531210 1.355778 4.055056 3.669359 3.334888 32 H 8.283894 6.172129 6.164064 4.913742 3.115231 33 H 6.208957 2.657555 5.894084 4.682698 2.125883 34 H 4.138783 4.753319 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011366 36 H 2.442369 7.132761 10.547841 6.047873 6.851420 37 H 4.410472 8.649338 11.383093 6.625225 7.512108 38 H 6.753043 10.705006 12.721876 8.011655 9.059237 39 H 7.106787 9.642633 9.787608 5.758630 7.679986 40 H 4.915175 7.283310 7.966996 3.581791 5.776651 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889385 43 H 7.269892 2.557584 4.499277 5.745250 5.020580 44 H 3.696834 2.323798 6.411207 3.345480 2.051442 45 H 3.624974 3.890336 6.706616 2.569248 2.057723 46 H 4.223786 4.805380 5.409645 2.567364 5.213726 47 H 3.538321 4.576949 6.401331 3.903325 5.931489 48 H 4.648424 3.724852 4.678739 3.271835 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688056 0.000000 9 N 9.806967 12.012228 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862966 0.000000 11 C 2.201372 1.318656 5.760539 11.720515 2.082946 12 C 2.440303 3.587315 3.289151 9.910075 3.468032 13 C 3.198319 4.419682 2.953893 9.960673 4.224031 14 C 4.643578 5.818271 2.463265 10.008189 5.715099 15 C 5.691043 6.889048 3.133097 10.287461 6.726721 16 C 4.971780 6.463468 1.301534 8.865647 6.189106 17 C 6.463486 8.097461 2.300813 7.744383 7.715988 18 C 5.740847 7.617401 1.376349 6.843739 7.045119 19 C 8.882416 11.095649 6.465062 1.159412 9.992813 20 C 6.220473 8.289006 2.455743 5.377784 7.515802 21 C 7.228967 9.254548 3.729603 4.819513 8.482168 22 C 7.971769 10.079785 4.867798 3.501345 9.180904 23 C 7.830739 10.036682 5.070828 2.586423 9.011682 24 C 6.910951 9.155656 4.228670 3.501574 8.108592 25 C 6.047336 8.245377 2.849238 4.820629 7.316293 26 C 3.621356 4.165714 4.409968 11.310401 4.258609 27 C 4.000767 4.543353 5.167454 11.524444 4.470017 28 C 4.963088 4.962413 6.510141 12.848784 5.124614 29 C 5.550481 5.068359 7.178638 13.908679 5.572909 30 C 5.280160 4.722956 6.658392 13.740030 5.398809 31 C 4.366472 4.258725 5.336324 12.503060 4.761969 32 H 2.094528 2.144695 6.882992 10.891807 1.077439 33 H 3.224365 2.146996 6.088916 12.467799 3.140531 34 H 3.497289 5.417271 1.961386 8.143443 4.744552 35 H 5.063411 5.866759 3.314893 10.914415 6.005925 36 H 7.351064 8.954538 3.340554 7.705683 8.581980 37 H 7.624782 9.511834 4.075894 5.620153 8.857928 38 H 8.841356 10.899463 5.825720 3.483151 10.018331 39 H 7.088684 9.347337 4.861800 3.484095 8.220995 40 H 5.505058 7.690725 2.492030 5.632001 6.768356 41 H 3.954488 4.918852 4.919465 10.749432 4.542457 42 H 6.461844 5.754184 8.247113 14.916535 6.338694 43 H 6.035423 5.191730 7.413518 14.629833 6.057284 44 H 3.283756 3.899732 3.763628 10.633750 4.107080 45 H 2.618419 4.195357 2.695664 8.930876 3.814474 46 H 5.622650 7.074707 2.924646 9.531970 6.711130 47 H 6.651958 7.841418 3.442852 10.486349 7.718236 48 H 5.879915 6.795551 4.132819 11.228174 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439242 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054217 4.644517 4.772242 3.903889 4.682937 18 C 6.703040 4.263519 4.238405 3.656517 4.326022 19 C 10.730338 8.835946 8.881190 8.881435 9.192134 20 C 7.544407 5.242678 5.249832 4.912719 5.438200 21 C 8.531333 6.309977 6.508880 6.131035 6.725142 22 C 9.485426 7.381127 7.567854 7.321313 7.829427 23 C 9.563957 7.548613 7.585048 7.508324 7.869330 24 C 8.698307 6.686761 6.541410 6.558246 6.809061 25 C 7.652515 5.486595 5.287218 5.200080 5.508864 26 C 3.289625 2.527682 1.516853 2.516190 3.004268 27 C 4.022660 3.635847 2.525830 3.555054 3.567992 28 C 4.603175 4.771013 3.793503 4.696193 4.572107 29 C 4.614867 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118990 6.635855 7.563642 33 H 1.077243 2.824374 3.702347 4.709078 5.898135 34 H 4.704614 2.636444 1.919520 2.479564 3.009418 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918841 5.584720 5.821987 4.936894 5.688612 37 H 8.707592 6.489495 6.815489 6.306816 7.009139 38 H 10.311751 8.253909 8.534819 8.253653 8.805300 39 H 9.001681 7.130990 6.870021 7.025361 7.144855 40 H 7.110007 4.979868 4.552422 4.566405 4.737580 41 H 4.531200 3.894719 2.722396 3.780375 3.654315 42 H 5.438252 6.153160 5.413612 6.115855 6.037390 43 H 4.437416 5.042184 4.676268 5.095383 5.453641 44 H 2.639258 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157229 2.846453 4.213100 46 H 6.183634 4.175021 2.772078 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258272 6.734839 27 C 4.828129 7.187935 6.530315 10.534419 7.363128 28 C 6.071583 8.466925 7.874922 11.877300 8.739327 29 C 6.522917 8.911643 8.507867 12.898902 9.517926 30 C 5.829158 8.135074 7.910537 12.682324 9.047119 31 C 4.500093 6.782019 6.560215 11.426450 7.714711 32 H 7.059190 8.501312 7.732647 10.104555 8.038583 33 H 5.474151 7.182684 7.017644 11.440407 8.010782 34 H 2.470422 4.214251 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718489 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847978 7.102675 6.268746 9.801510 6.920585 42 H 7.580111 9.971405 9.579876 13.921223 10.586381 43 H 6.474587 8.684630 8.601609 13.555096 9.809002 44 H 3.044623 4.662563 4.599603 9.535412 5.744019 45 H 2.631750 3.929843 3.455190 7.854328 4.314518 46 H 2.745161 4.782407 4.140498 8.473153 5.014425 47 H 2.699094 4.526501 4.395808 9.382230 5.560877 48 H 3.427876 5.713615 5.374983 10.150575 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015550 9.053895 8.999617 7.885096 6.674492 27 C 8.706689 9.619032 9.369458 8.139127 7.046835 28 C 10.083675 11.000518 10.733009 9.484335 8.412927 29 C 10.820418 11.834013 11.694288 10.505171 9.356470 30 C 10.279630 11.387081 11.407702 10.316556 9.085717 31 C 8.923640 10.050477 10.126515 9.085008 7.826026 32 H 8.965844 9.529518 9.243806 8.345738 7.704926 33 H 8.978219 10.028552 10.214734 9.380381 8.252629 34 H 5.149308 6.027679 5.844191 4.703427 3.517939 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286479 9.087162 8.705455 7.418704 6.423836 42 H 11.894979 12.899914 12.734425 11.525900 10.396913 43 H 10.990494 12.148157 12.253545 11.212361 9.951687 44 H 6.707961 7.877699 8.206646 7.445514 6.197685 45 H 5.310472 6.355988 6.568120 5.796667 4.630896 46 H 6.362755 7.338489 7.212657 6.061752 4.842044 47 H 6.749227 7.894680 8.044746 7.085141 5.784562 48 H 7.780713 8.868345 8.852772 7.736753 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138737 5.137751 5.713026 6.259802 6.255366 33 H 3.393789 4.307336 4.736967 4.448352 3.557890 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234997 8.256615 9.528872 9.938511 9.113510 37 H 8.326252 9.154274 10.513629 11.135757 10.472772 38 H 10.034519 10.646485 12.028879 12.830312 12.335241 39 H 8.101098 8.172871 9.469766 10.584741 10.536170 40 H 5.845679 6.097737 7.445944 8.444768 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263418 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360044 3.611744 4.716636 5.485265 5.324354 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795300 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717737 0.000000 33 H 2.931954 4.152748 0.000000 34 H 4.416208 5.388156 5.246166 0.000000 35 H 2.804243 7.004620 4.399275 3.488798 0.000000 36 H 7.763651 9.348730 8.016769 5.250624 5.199769 37 H 9.098696 9.414677 9.050797 5.696862 6.828818 38 H 10.984091 10.350847 10.832939 7.057689 8.936626 39 H 9.377377 8.349993 9.752851 4.963950 8.038071 40 H 7.067290 7.169656 7.724681 2.691065 5.585016 41 H 3.358320 5.064685 5.006609 3.154341 4.414025 42 H 3.376735 6.943397 5.222119 6.904326 5.947148 43 H 2.129379 6.934095 3.785001 6.532446 4.530451 44 H 2.971939 5.153367 2.541335 3.533707 2.451206 45 H 4.131000 4.682237 3.705229 2.395407 3.255558 46 H 4.353279 7.438481 6.391910 2.552963 3.054030 47 H 4.500954 8.579705 6.691637 3.837356 2.508586 48 H 3.199576 7.595321 5.774880 3.652642 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844839 10.138312 7.348476 5.422741 42 H 10.993714 12.213762 13.900986 11.566758 9.466289 43 H 9.610307 11.099071 13.062638 11.485729 9.182442 44 H 5.522583 6.719450 8.685134 7.983113 5.777181 45 H 4.826472 5.503108 7.206578 6.318464 4.272217 46 H 5.800024 6.802175 8.358549 6.287348 3.970851 47 H 5.429671 6.936636 8.818348 7.499765 5.133095 48 H 6.718202 8.072416 9.857036 7.990541 5.625138 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246440 4.715539 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371528 6.436932 6.187933 4.651630 4.331889 47 H 4.720231 6.816444 6.074747 4.766733 4.906391 48 H 3.315814 5.104015 4.705302 4.427658 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469621274 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071101044 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 620. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2098 334. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 620. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005691 0.000002224 2 9 0.000002858 0.000004301 0.000002045 3 9 -0.000002802 -0.000002393 -0.000001215 4 8 -0.000001051 -0.000001318 -0.000000650 5 7 0.000004844 -0.000001279 0.000000123 6 7 0.000004631 -0.000003616 -0.000000819 7 7 0.000007351 -0.000003047 -0.000000368 8 7 -0.000001467 0.000001258 0.000000292 9 7 -0.000003574 -0.000007516 -0.000003266 10 6 0.000006192 -0.000004877 -0.000000954 11 6 0.000006422 -0.000000875 0.000000316 12 6 0.000003125 0.000000583 0.000000617 13 6 0.000000235 0.000000687 0.000000390 14 6 -0.000001138 0.000003161 0.000001068 15 6 -0.000004049 0.000003387 0.000000821 16 6 -0.000000884 0.000003176 0.000001124 17 6 -0.000000316 0.000004073 0.000001542 18 6 -0.000001098 0.000001729 0.000000441 19 6 -0.000003559 -0.000005652 -0.000002981 20 6 -0.000001629 -0.000000242 -0.000000288 21 6 -0.000000877 -0.000000043 0.000000002 22 6 -0.000001142 -0.000001982 -0.000000968 23 6 -0.000002534 -0.000004075 -0.000001778 24 6 -0.000003493 -0.000004253 -0.000001773 25 6 -0.000002802 -0.000002420 -0.000001269 26 6 0.000000200 0.000000802 0.000000412 27 6 -0.000001177 -0.000000878 -0.000000578 28 6 -0.000001339 -0.000000730 -0.000000503 29 6 -0.000000065 0.000000996 0.000000447 30 6 0.000001409 0.000002740 0.000001128 31 6 0.000001357 0.000002717 0.000001120 32 1 0.000006592 -0.000006676 -0.000001774 33 1 0.000006864 0.000000877 0.000001163 34 1 -0.000001338 -0.000001186 -0.000000618 35 1 -0.000000116 0.000004776 0.000001819 36 1 0.000000125 0.000004846 0.000001900 37 1 0.000000142 0.000001586 0.000000616 38 1 -0.000000815 -0.000001682 -0.000000791 39 1 -0.000004492 -0.000005825 -0.000002817 40 1 -0.000003536 -0.000002517 -0.000001431 41 1 -0.000002312 -0.000002254 -0.000001127 42 1 -0.000000190 0.000001050 0.000000395 43 1 0.000002418 0.000004148 0.000001918 44 1 0.000004055 0.000002366 0.000001397 45 1 0.000003137 0.000000060 0.000000420 46 1 -0.000005047 0.000001766 0.000000067 47 1 -0.000005001 0.000005050 0.000001339 48 1 -0.000004237 0.000003509 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007516 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000426 RMS 0.000000054 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 108 Trust test= 0.00D+00 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00215 0.00234 0.00291 0.00360 0.00697 Eigenvalues --- 0.00896 0.01141 0.01373 0.01689 0.01760 Eigenvalues --- 0.01809 0.01889 0.01959 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02318 0.02331 0.02554 Eigenvalues --- 0.02595 0.02667 0.03589 0.03892 0.04728 Eigenvalues --- 0.04844 0.04971 0.05440 0.05458 0.05596 Eigenvalues --- 0.05698 0.05945 0.05985 0.06550 0.06927 Eigenvalues --- 0.07560 0.08455 0.08462 0.09626 0.12787 Eigenvalues --- 0.14820 0.15567 0.15885 0.15902 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16026 Eigenvalues --- 0.16032 0.16084 0.16201 0.16539 0.17187 Eigenvalues --- 0.19224 0.19573 0.21232 0.22058 0.22263 Eigenvalues --- 0.22892 0.22954 0.23148 0.23631 0.24112 Eigenvalues --- 0.24313 0.24679 0.24969 0.25003 0.25044 Eigenvalues --- 0.25344 0.25675 0.25871 0.26583 0.26733 Eigenvalues --- 0.29501 0.30069 0.30489 0.31192 0.32512 Eigenvalues --- 0.33782 0.34763 0.34954 0.34990 0.35055 Eigenvalues --- 0.35122 0.35269 0.35468 0.35855 0.35950 Eigenvalues --- 0.35988 0.36011 0.36048 0.36073 0.36177 Eigenvalues --- 0.36422 0.36496 0.36787 0.37488 0.38879 Eigenvalues --- 0.39366 0.40620 0.41781 0.42495 0.42958 Eigenvalues --- 0.43259 0.43986 0.46127 0.46206 0.47080 Eigenvalues --- 0.47171 0.47412 0.47639 0.48054 0.48364 Eigenvalues --- 0.48843 0.49677 0.50873 0.52208 0.52974 Eigenvalues --- 0.53551 0.53717 0.54594 0.55833 0.60386 Eigenvalues --- 0.63687 0.68778 1.29329 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.57001350D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.14737426D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003963 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000040 0.000004 NO Predicted change in Energy=-2.211763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103208 6.706971 2 9 0 -1.697980 11.030849 3.033303 3 9 0 2.321150 9.169673 -0.074232 4 8 0 1.177310 8.315322 4.492351 5 7 0 1.079638 11.286677 4.980772 6 7 0 2.365433 11.070337 5.325542 7 7 0 2.158587 13.025054 4.211873 8 7 0 -0.480506 7.326302 6.511775 9 7 0 3.577041 4.014983 12.028580 10 6 0 2.968300 12.140097 4.844145 11 6 0 0.977264 12.448357 4.315549 12 6 0 0.046903 10.313816 5.240852 13 6 0 0.063479 9.133617 4.239507 14 6 0 -1.258129 8.319263 4.395884 15 6 0 -1.262496 7.089584 3.487100 16 6 0 -1.427897 7.895387 5.824328 17 6 0 -2.170517 7.374881 8.072302 18 6 0 -0.877199 7.027851 7.795480 19 6 0 2.820724 4.525134 11.313060 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209356 6.270746 10.078596 22 6 0 0.686378 5.659834 10.934072 23 6 0 1.889805 5.153189 10.432551 24 6 0 2.181354 5.264818 9.070373 25 6 0 1.275694 5.875472 8.223209 26 6 0 0.192753 9.629656 2.811895 27 6 0 1.221336 9.171606 1.995015 28 6 0 1.317706 9.627934 0.693632 29 6 0 0.424063 10.533375 0.153375 30 6 0 -0.604305 11.000343 0.960170 31 6 0 -0.697948 10.542404 2.259033 32 1 0 4.028992 12.289453 4.960336 33 1 0 0.037506 12.824254 3.946753 34 1 0 0.991855 7.854081 5.328298 35 1 0 -2.085137 8.975079 4.125309 36 1 0 -2.727344 7.232256 8.982033 37 1 0 -1.127551 6.672546 10.482522 38 1 0 0.464509 5.577943 11.988012 39 1 0 3.110651 4.872269 8.683964 40 1 0 1.494881 5.956667 7.169165 41 1 0 1.937679 8.464729 2.381712 42 1 0 0.534553 10.864809 -0.868160 43 1 0 -1.328852 11.713555 0.596319 44 1 0 -0.907566 10.831535 5.209430 45 1 0 0.199118 9.921054 6.243299 46 1 0 -0.412071 6.452178 3.721673 47 1 0 -2.178022 6.518114 3.627617 48 1 0 -1.197664 7.387408 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647044 4.215472 4.784555 0.000000 5 N 5.382591 3.401947 5.619264 3.012814 0.000000 6 N 6.201946 4.665538 5.724688 3.113833 1.348680 7 N 7.487688 4.498777 5.767243 4.819041 2.185702 8 N 2.551101 5.225484 7.390723 2.793670 4.523560 9 N 9.328373 12.568342 13.214618 9.002575 10.430060 10 C 7.364360 5.126767 5.782098 4.237961 2.077026 11 C 6.297014 3.287919 5.641452 4.141650 1.342573 12 C 3.966828 2.903795 5.893333 2.414964 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493535 14 C 2.844647 3.066398 5.789333 2.437352 3.822669 15 C 3.752982 3.991134 5.463732 2.909573 5.033114 16 C 1.731165 4.206411 7.104376 2.955944 4.301182 17 C 1.711870 6.243469 9.474300 4.990834 5.951741 18 C 2.538386 6.275031 8.760662 4.097469 5.467119 19 C 8.171588 11.458508 12.308198 7.974234 9.425907 20 C 3.975443 7.546969 9.488458 4.771019 6.242617 21 C 4.688199 8.631960 10.857585 6.108131 7.266972 22 C 6.059625 9.846579 11.669370 6.984869 8.201085 23 C 6.749036 10.107817 11.256584 6.767031 8.246086 24 C 6.283986 9.205572 9.944407 5.592134 7.362160 25 C 4.971895 7.896567 8.988451 4.458907 6.311337 26 C 5.204107 2.363733 3.615437 2.349629 2.869898 27 C 6.352217 3.613479 2.343369 2.640425 3.661741 28 C 7.503055 4.066521 1.344068 4.021558 4.603007 29 C 7.740922 3.611721 2.347430 4.930907 4.929604 30 C 6.833825 2.344127 3.602726 4.781191 4.368396 31 C 5.531204 1.355778 4.055056 3.669359 3.334909 32 H 8.283842 6.172175 6.164140 4.913738 3.115231 33 H 6.208959 2.657556 5.894007 4.682659 2.125882 34 H 4.138770 4.753322 5.717091 0.972596 3.451260 35 H 2.844881 2.359780 6.090105 3.348665 4.011372 36 H 2.442369 7.132762 10.547834 6.047859 6.851389 37 H 4.410475 8.649339 11.383068 6.625198 7.512067 38 H 6.753046 10.705016 12.721846 8.011634 9.059219 39 H 7.106784 9.642666 9.787593 5.758649 7.680057 40 H 4.915170 7.283340 7.966989 3.581820 5.776720 41 H 6.501280 4.497506 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587612 5.970602 5.889405 43 H 7.269889 2.557583 4.499277 5.745250 5.020606 44 H 3.696818 2.323792 6.411200 3.345480 2.051443 45 H 3.624923 3.890334 6.706623 2.569252 2.057721 46 H 4.223805 4.805376 5.409636 2.567368 5.213723 47 H 3.538351 4.576946 6.401328 3.903328 5.931490 48 H 4.648441 3.724845 4.678737 3.271841 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688060 0.000000 9 N 9.806973 12.012256 7.606816 0.000000 10 C 1.318931 1.355932 6.152063 10.862971 0.000000 11 C 2.201372 1.318656 5.760552 11.720558 2.082946 12 C 2.440303 3.587314 3.289171 9.910116 3.468032 13 C 3.198335 4.419674 2.953898 9.960682 4.224037 14 C 4.643585 5.818272 2.463263 10.008183 5.715105 15 C 5.691057 6.889043 3.133082 10.287427 6.726729 16 C 4.971765 6.463464 1.301534 8.865645 6.189093 17 C 6.463430 8.097439 2.300813 7.744383 7.715940 18 C 5.740814 7.617394 1.376349 6.843738 7.045091 19 C 8.882418 11.095672 6.465060 1.159412 9.992813 20 C 6.220449 8.289008 2.455742 5.377783 7.515782 21 C 7.228909 9.254527 3.729602 4.819512 8.482114 22 C 7.971723 10.079773 4.867796 3.501345 9.180860 23 C 7.830734 10.036699 5.070826 2.586423 9.011677 24 C 6.910984 9.155698 4.228668 3.501573 8.108622 25 C 6.047365 8.245413 2.849237 4.820629 7.316318 26 C 3.621398 4.165714 4.409970 11.310403 4.258640 27 C 4.000818 4.543342 5.167449 11.524431 4.470051 28 C 4.963149 4.962412 6.510136 12.848768 5.124664 29 C 5.550546 5.068377 7.178636 13.908672 5.572972 30 C 5.280219 4.722986 6.658395 13.740036 5.398871 31 C 4.366520 4.258748 5.336329 12.503071 4.762017 32 H 2.094528 2.144695 6.882979 10.891794 1.077439 33 H 3.224364 2.146997 6.088937 12.467857 3.140531 34 H 3.497288 5.417253 1.961382 8.143441 4.744541 35 H 5.063421 5.866770 3.314894 10.914416 6.005938 36 H 7.350998 8.954511 3.340554 7.705684 8.581922 37 H 7.624693 9.511788 4.075892 5.620153 8.857845 38 H 8.841290 10.899436 5.825718 3.483151 10.018268 39 H 7.088751 9.347402 4.861799 3.484094 8.221058 40 H 5.505127 7.690785 2.492030 5.632001 6.768418 41 H 3.954530 4.918827 4.919457 10.749409 4.542476 42 H 6.461912 5.754205 8.247110 14.916525 6.338762 43 H 6.035481 5.191772 7.413522 14.629846 6.057349 44 H 3.283752 3.899737 3.763661 10.633808 4.107080 45 H 2.618406 4.195358 2.695684 8.930930 3.814466 46 H 5.622661 7.074693 2.924628 9.531927 6.711131 47 H 6.651968 7.841417 3.442833 10.486305 7.718243 48 H 5.879942 6.795549 4.132807 11.228141 6.761139 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439227 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866796 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892105 2.503812 1.499648 2.477763 17 C 7.054210 4.644502 4.772233 3.903890 4.682945 18 C 6.703047 4.263526 4.238404 3.656515 4.326015 19 C 10.730377 8.835985 8.881198 8.881429 9.192103 20 C 7.544425 5.242698 5.249835 4.912716 5.438184 21 C 8.531334 6.309980 6.508873 6.131032 6.725134 22 C 9.485437 7.381140 7.567851 7.321309 7.829411 23 C 9.563991 7.548648 7.585055 7.508319 7.869302 24 C 8.698358 6.686815 6.541427 6.558241 6.809024 25 C 7.652561 5.486645 5.287235 5.200076 5.508830 26 C 3.289607 2.527683 1.516853 2.516190 3.004266 27 C 4.022629 3.635848 2.525830 3.555054 3.567990 28 C 4.603148 4.771015 3.793503 4.696192 4.572103 29 C 4.614854 5.106160 4.334260 5.072568 5.081131 30 C 3.982043 4.384019 3.832056 4.406791 4.702406 31 C 3.266229 3.081931 2.546906 3.134053 3.707941 32 H 3.123147 4.454084 5.119002 6.635862 7.563657 33 H 1.077243 2.824373 3.702320 4.709070 5.898112 34 H 4.704598 2.636451 1.919521 2.479561 3.009413 35 H 4.634452 2.753587 2.157481 1.089609 2.153866 36 H 7.918832 5.584701 5.821977 4.936895 5.688622 37 H 8.707571 6.489475 6.815472 6.306813 7.009141 38 H 10.311751 8.253912 8.534810 8.253650 8.805290 39 H 9.001750 7.131059 6.870047 7.025356 7.144809 40 H 7.110070 4.979937 4.552452 4.566400 4.737534 41 H 4.531161 3.894719 2.722396 3.780375 3.654315 42 H 5.438240 6.153163 5.413612 6.115854 6.037383 43 H 4.437429 5.042188 4.676269 5.095382 5.453634 44 H 2.639265 1.086292 2.183255 2.663881 4.134561 45 H 3.272460 1.087350 2.157229 2.846444 4.213095 46 H 6.183616 4.175021 2.772078 2.157864 1.088362 47 H 6.752545 4.686168 3.498514 2.163464 1.088353 48 H 5.818353 4.236233 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015043 2.496366 3.708429 1.398897 22 C 5.964674 4.392375 3.763908 2.446755 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446543 2.417684 25 C 4.140542 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734839 27 C 4.828126 7.187927 6.530308 10.534406 7.363119 28 C 6.071581 8.466919 7.874915 11.877285 8.739317 29 C 6.522916 8.911640 8.507863 12.898896 9.517922 30 C 5.829158 8.135073 7.910539 12.682330 9.047122 31 C 4.500094 6.782017 6.560218 11.426460 7.714717 32 H 7.059173 8.501251 7.732607 10.104537 8.038547 33 H 5.474159 7.182700 7.017669 11.440462 8.010817 34 H 2.470415 4.214237 3.203593 7.088302 3.802828 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718495 2.721969 4.570563 2.155806 38 H 6.851479 5.050262 4.634625 2.667530 3.396653 39 H 6.157530 5.876047 4.619403 2.667716 3.397224 40 H 3.756308 4.032633 2.677025 4.580286 2.144395 41 H 4.847974 7.102665 6.268735 9.801488 6.920569 42 H 7.580110 9.971402 9.579872 13.921213 10.586376 43 H 6.474589 8.684631 8.601612 13.555107 9.809009 44 H 3.044636 4.662568 4.599629 9.535467 5.744057 45 H 2.631737 3.929812 3.455192 7.854378 4.314542 46 H 2.745161 4.782414 4.140489 8.473112 5.014403 47 H 2.699094 4.526514 4.395799 9.382189 5.560856 48 H 3.427876 5.713622 5.374977 10.150543 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885106 6.674502 27 C 8.706672 9.619015 9.369446 8.139122 7.046833 28 C 10.083659 11.000500 10.732995 9.484327 8.412922 29 C 10.820408 11.834003 11.694282 10.505171 9.356471 30 C 10.279628 11.387081 11.407707 10.316566 9.085727 31 C 8.923639 10.050479 10.126524 9.085023 7.826040 32 H 8.965768 9.529451 9.243782 8.345758 7.704942 33 H 8.978246 10.028587 10.214784 9.380439 8.252681 34 H 5.149290 6.027664 5.844188 4.703437 3.517949 35 H 6.802469 8.064204 8.377846 7.511500 6.139668 36 H 2.909848 4.235146 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286455 9.087136 8.705434 7.418692 6.423827 42 H 11.894968 12.899902 12.734416 11.525896 10.396911 43 H 10.990497 12.148161 12.253555 11.212375 9.951700 44 H 6.707985 7.877732 8.206697 7.445579 6.197745 45 H 5.310471 6.356003 6.568165 5.796736 4.630961 46 H 6.362742 7.338467 7.212620 6.061706 4.842001 47 H 6.749220 7.894663 8.044710 7.085090 5.784515 48 H 7.780704 8.868329 8.852744 7.736718 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138779 5.137803 5.713100 6.259887 6.255443 33 H 3.393739 4.307269 4.736895 4.448288 3.557843 34 H 3.181747 3.591560 4.973214 5.854983 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038894 36 H 7.234991 8.256607 9.528866 9.938508 9.113509 37 H 8.326237 9.154252 10.513609 11.135743 10.472764 38 H 10.034509 10.646464 12.028857 12.830299 12.335238 39 H 8.101114 8.172872 9.469763 10.584744 10.536184 40 H 5.845698 6.097744 7.445946 8.444774 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898860 4.197624 5.176188 5.236967 4.263411 45 H 3.443760 4.433341 5.668859 6.124761 5.451770 46 H 3.360040 3.611738 4.716628 5.485256 5.324345 47 H 3.995957 4.611079 5.522623 5.912996 5.448141 48 H 2.664144 3.038887 3.795297 4.214913 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717795 0.000000 33 H 2.931916 4.152748 0.000000 34 H 4.416209 5.388146 5.246148 0.000000 35 H 2.804244 7.004635 4.399277 3.488796 0.000000 36 H 7.763649 9.348656 8.016787 5.250609 5.199771 37 H 9.098688 9.414569 9.050809 5.696836 6.828820 38 H 10.984089 10.350756 10.832969 7.057670 8.936628 39 H 9.377398 8.350052 9.752920 4.963969 8.038071 40 H 7.067310 7.169715 7.724741 2.691097 5.585015 41 H 3.358320 5.064722 5.006543 3.154337 4.414027 42 H 3.376735 6.943491 5.222056 6.904324 5.947150 43 H 2.129379 6.934176 3.784970 6.532446 4.530452 44 H 2.971932 5.153365 2.541347 3.533718 2.451208 45 H 4.131001 4.682226 3.705241 2.395420 3.255544 46 H 4.353273 7.438488 6.391880 2.552956 3.054030 47 H 4.500950 8.579715 6.691623 3.837349 2.508586 48 H 3.199569 7.595351 5.774846 3.652638 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175919 8.844810 10.138282 7.348470 5.422743 42 H 10.993712 12.213748 13.900972 11.566758 9.466291 43 H 9.610308 11.099068 13.062640 11.485747 9.182458 44 H 5.522584 6.719455 8.685160 7.983188 5.777252 45 H 4.826435 5.503078 7.206580 6.318552 4.272305 46 H 5.800034 6.802173 8.358532 6.287290 3.970793 47 H 5.429689 6.936646 8.818339 7.499701 5.133030 48 H 6.718212 8.072416 9.857024 7.990497 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246432 4.715532 0.000000 45 H 4.478318 7.181645 6.118507 1.767090 0.000000 46 H 3.371524 6.436922 6.187925 4.651634 4.331887 47 H 4.720231 6.816438 6.074740 4.766738 4.906383 48 H 3.315817 5.104007 4.705291 4.427656 4.776953 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6465764385 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067244239 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000020 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 941. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 941. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3159 436. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000046 0.000005694 0.000002192 2 9 0.000002971 0.000004286 0.000001936 3 9 -0.000002639 -0.000002459 -0.000001365 4 8 -0.000001125 -0.000001332 -0.000000675 5 7 0.000004652 -0.000001346 0.000000063 6 7 0.000004560 -0.000003759 -0.000000932 7 7 0.000007483 -0.000003134 -0.000000187 8 7 -0.000001566 0.000001274 0.000000414 9 7 -0.000003684 -0.000007403 -0.000003367 10 6 0.000006267 -0.000004538 -0.000001167 11 6 0.000006475 -0.000000952 0.000000544 12 6 0.000003119 0.000000508 0.000000592 13 6 0.000000299 0.000000853 0.000000236 14 6 -0.000001102 0.000003249 0.000001088 15 6 -0.000004074 0.000003395 0.000000829 16 6 -0.000000811 0.000003084 0.000001100 17 6 -0.000000184 0.000003942 0.000001486 18 6 -0.000001034 0.000001710 0.000000583 19 6 -0.000002905 -0.000006124 -0.000002359 20 6 -0.000001659 -0.000000224 -0.000000295 21 6 -0.000000867 -0.000000033 -0.000000250 22 6 -0.000001670 -0.000001747 -0.000000852 23 6 -0.000002747 -0.000003944 -0.000001891 24 6 -0.000003408 -0.000004169 -0.000002345 25 6 -0.000003032 -0.000002283 -0.000001284 26 6 0.000000075 0.000000980 0.000000279 27 6 -0.000001354 -0.000000837 -0.000000367 28 6 -0.000001415 -0.000000735 -0.000000338 29 6 -0.000000054 0.000001071 0.000000296 30 6 0.000001342 0.000002723 0.000001354 31 6 0.000001528 0.000002509 0.000001275 32 1 0.000006566 -0.000006703 -0.000001804 33 1 0.000006841 0.000000895 0.000001206 34 1 -0.000001306 -0.000001202 -0.000000583 35 1 -0.000000129 0.000004750 0.000001839 36 1 0.000000132 0.000004884 0.000001876 37 1 0.000000185 0.000001536 0.000000639 38 1 -0.000000780 -0.000001722 -0.000000708 39 1 -0.000004375 -0.000005861 -0.000002799 40 1 -0.000003488 -0.000002536 -0.000001357 41 1 -0.000002299 -0.000002263 -0.000001181 42 1 -0.000000185 0.000001062 0.000000366 43 1 0.000002410 0.000004177 0.000001887 44 1 0.000004093 0.000002314 0.000001379 45 1 0.000003142 0.000000121 0.000000407 46 1 -0.000005054 0.000001770 0.000000068 47 1 -0.000004993 0.000005026 0.000001324 48 1 -0.000004247 0.000003493 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007483 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000061 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 109 DE= 2.68D-11 DEPred=-2.21D-11 R=-1.21D+00 Trust test=-1.21D+00 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00163 0.00237 0.00306 0.00363 0.00700 Eigenvalues --- 0.00893 0.01147 0.01372 0.01689 0.01764 Eigenvalues --- 0.01815 0.01896 0.01965 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02245 Eigenvalues --- 0.02255 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02319 0.02332 0.02562 Eigenvalues --- 0.02603 0.02690 0.03587 0.03918 0.04728 Eigenvalues --- 0.04850 0.04997 0.05446 0.05465 0.05601 Eigenvalues --- 0.05698 0.05978 0.06009 0.06550 0.07029 Eigenvalues --- 0.07569 0.08462 0.08479 0.09629 0.12788 Eigenvalues --- 0.14843 0.15592 0.15890 0.15905 0.15992 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16034 0.16085 0.16200 0.16543 0.17180 Eigenvalues --- 0.19234 0.19583 0.21231 0.22059 0.22275 Eigenvalues --- 0.22917 0.22957 0.23178 0.23635 0.24113 Eigenvalues --- 0.24324 0.24672 0.24963 0.25003 0.25068 Eigenvalues --- 0.25341 0.25684 0.25870 0.26610 0.26778 Eigenvalues --- 0.29527 0.30068 0.30518 0.31186 0.32543 Eigenvalues --- 0.33780 0.34769 0.34956 0.34991 0.35056 Eigenvalues --- 0.35120 0.35265 0.35466 0.35856 0.35950 Eigenvalues --- 0.35988 0.36015 0.36054 0.36076 0.36186 Eigenvalues --- 0.36423 0.36496 0.36781 0.37578 0.38942 Eigenvalues --- 0.39397 0.40686 0.41833 0.42557 0.42969 Eigenvalues --- 0.43290 0.43963 0.46129 0.46217 0.47097 Eigenvalues --- 0.47187 0.47415 0.47637 0.48057 0.48368 Eigenvalues --- 0.48847 0.49740 0.50879 0.52244 0.52955 Eigenvalues --- 0.53673 0.53715 0.54608 0.55866 0.60383 Eigenvalues --- 0.63703 0.68861 1.29375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-5.43081959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48279 0.51721 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 -0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.018154D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103189 6.706962 2 9 0 -1.697969 11.030858 3.033317 3 9 0 2.321139 9.169675 -0.074241 4 8 0 1.177308 8.315304 4.492340 5 7 0 1.079650 11.286665 4.980769 6 7 0 2.365451 11.070316 5.325508 7 7 0 2.158588 13.025052 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577044 4.015015 12.028597 10 6 0 2.968311 12.140082 4.844114 11 6 0 0.977264 12.448357 4.315567 12 6 0 0.046917 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262507 7.089586 3.487094 16 6 0 -1.427898 7.895381 5.824325 17 6 0 -2.170526 7.374863 8.072294 18 6 0 -0.877203 7.027843 7.795477 19 6 0 2.820725 4.525158 11.313074 20 6 0 0.069099 6.385313 8.712489 21 6 0 -0.209370 6.270731 10.078593 22 6 0 0.686364 5.659827 10.934073 23 6 0 1.889805 5.153205 10.432560 24 6 0 2.181365 5.264848 9.070386 25 6 0 1.275704 5.875494 8.223218 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221331 9.171603 1.995009 28 6 0 1.317700 9.627938 0.693628 29 6 0 0.424061 10.533388 0.153380 30 6 0 -0.604301 11.000358 0.960181 31 6 0 -0.697943 10.542411 2.259042 32 1 0 4.029006 12.289432 4.960284 33 1 0 0.037500 12.824263 3.946799 34 1 0 0.991856 7.854067 5.328289 35 1 0 -2.085135 8.975084 4.125312 36 1 0 -2.727355 7.232232 8.982022 37 1 0 -1.127576 6.672513 10.482513 38 1 0 0.464487 5.577924 11.988011 39 1 0 3.110672 4.872317 8.683983 40 1 0 1.494900 5.956701 7.169177 41 1 0 1.937671 8.464719 2.381699 42 1 0 0.534551 10.864828 -0.868153 43 1 0 -1.328845 11.713577 0.596336 44 1 0 -0.907552 10.831523 5.209445 45 1 0 0.199140 9.921037 6.243299 46 1 0 -0.412086 6.452174 3.721663 47 1 0 -2.178036 6.518121 3.627611 48 1 0 -1.197676 7.387413 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849538 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382607 3.401936 5.619259 3.012820 0.000000 6 N 6.201973 4.665520 5.724656 3.113831 1.348680 7 N 7.487701 4.498760 5.767248 4.819055 2.185702 8 N 2.551101 5.225478 7.390728 2.793670 4.523555 9 N 9.328374 12.568328 13.214633 9.002577 10.430042 10 C 7.364383 5.126747 5.782073 4.237967 2.077026 11 C 6.297022 3.287908 5.641470 4.141665 1.342573 12 C 3.966843 2.903794 5.893332 2.414965 1.442444 13 C 3.993453 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752972 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301185 17 C 1.711870 6.243468 9.474304 4.990840 5.951753 18 C 2.538386 6.275026 8.760668 4.097473 5.467122 19 C 8.171588 11.458495 12.308212 7.974237 9.425891 20 C 3.975443 7.546961 9.488466 4.771022 6.242612 21 C 4.688198 8.631955 10.857597 6.108140 7.266979 22 C 6.059624 9.846571 11.669384 6.984877 8.201086 23 C 6.749036 10.107805 11.256596 6.767033 8.246073 24 C 6.283987 9.205558 9.944417 5.592130 7.362135 25 C 4.971896 7.896555 8.988459 4.458902 6.311314 26 C 5.204111 2.363733 3.615437 2.349629 2.869893 27 C 6.352220 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603001 29 C 7.740923 3.611721 2.347430 4.930907 4.929594 30 C 6.833827 2.344127 3.602726 4.781191 4.368385 31 C 5.531207 1.355778 4.055056 3.669359 3.334898 32 H 8.283868 6.172151 6.164101 4.913741 3.115231 33 H 6.208957 2.657556 5.894047 4.682680 2.125883 34 H 4.138777 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132761 10.547838 6.047866 6.851404 37 H 4.410473 8.649338 11.383081 6.625212 7.512087 38 H 6.753045 10.705010 12.721862 8.011645 9.059227 39 H 7.106785 9.642649 9.787602 5.758640 7.680020 40 H 4.915173 7.283325 7.966993 3.581805 5.776685 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587612 5.970603 5.889394 43 H 7.269891 2.557583 4.499277 5.745250 5.020592 44 H 3.696826 2.323795 6.411203 3.345480 2.051443 45 H 3.624949 3.890335 6.706619 2.569250 2.057722 46 H 4.223796 4.805378 5.409641 2.567366 5.213725 47 H 3.538336 4.576948 6.401330 3.903327 5.931490 48 H 4.648432 3.724849 4.678739 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688058 0.000000 9 N 9.806969 12.012241 7.606817 0.000000 10 C 1.318931 1.355931 6.152067 10.862968 0.000000 11 C 2.201372 1.318656 5.760545 11.720535 2.082946 12 C 2.440303 3.587315 3.289161 9.910094 3.468032 13 C 3.198327 4.419679 2.953895 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691050 6.889046 3.133090 10.287445 6.726725 16 C 4.971773 6.463466 1.301534 8.865646 6.189099 17 C 6.463458 8.097450 2.300813 7.744383 7.715964 18 C 5.740831 7.617397 1.376349 6.843739 7.045105 19 C 8.882417 11.095659 6.465061 1.159412 9.992812 20 C 6.220461 8.289006 2.455742 5.377784 7.515792 21 C 7.228938 9.254537 3.729603 4.819513 8.482140 22 C 7.971746 10.079778 4.867797 3.501345 9.180882 23 C 7.830736 10.036690 5.070827 2.586423 9.011679 24 C 6.910967 9.155676 4.228669 3.501573 8.108607 25 C 6.047350 8.245394 2.849237 4.820629 7.316305 26 C 3.621377 4.165714 4.409969 11.310402 4.258625 27 C 4.000792 4.543348 5.167452 11.524438 4.470034 28 C 4.963118 4.962413 6.510139 12.848777 5.124638 29 C 5.550512 5.068368 7.178637 13.908676 5.572940 30 C 5.280189 4.722971 6.658394 13.740033 5.398839 31 C 4.366495 4.258736 5.336327 12.503065 4.761993 32 H 2.094528 2.144695 6.882986 10.891800 1.077439 33 H 3.224364 2.146997 6.088926 12.467827 3.140531 34 H 3.497289 5.417262 1.961384 8.143442 4.744547 35 H 5.063416 5.866764 3.314894 10.914416 6.005931 36 H 7.351031 8.954524 3.340553 7.705683 8.581951 37 H 7.624737 9.511810 4.075893 5.620153 8.857886 38 H 8.841323 10.899448 5.825719 3.483151 10.018299 39 H 7.088716 9.347368 4.861799 3.484095 8.221026 40 H 5.505092 7.690754 2.492030 5.632001 6.768387 41 H 3.954509 4.918840 4.919462 10.749421 4.542467 42 H 6.461877 5.754195 8.247112 14.916530 6.338727 43 H 6.035451 5.191751 7.413520 14.629839 6.057316 44 H 3.283754 3.899734 3.763643 10.633778 4.107080 45 H 2.618412 4.195357 2.695673 8.930902 3.814470 46 H 5.622656 7.074701 2.924638 9.531950 6.711131 47 H 6.651963 7.841417 3.442843 10.486328 7.718240 48 H 5.879928 6.795550 4.132813 11.228158 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892106 2.503812 1.499648 2.477763 17 C 7.054213 4.644509 4.772237 3.903890 4.682941 18 C 6.703043 4.263522 4.238405 3.656516 4.326018 19 C 10.730356 8.835965 8.881194 8.881432 9.192119 20 C 7.544415 5.242687 5.249834 4.912717 5.438192 21 C 8.531332 6.309978 6.508876 6.131034 6.725138 22 C 9.485430 7.381132 7.567852 7.321311 7.829420 23 C 9.563973 7.548630 7.585052 7.508322 7.869317 24 C 8.698331 6.686787 6.541418 6.558243 6.809044 25 C 7.652537 5.486619 5.287226 5.200078 5.508848 26 C 3.289616 2.527682 1.516853 2.516190 3.004267 27 C 4.022645 3.635847 2.525830 3.555054 3.567991 28 C 4.603162 4.771014 3.793503 4.696192 4.572105 29 C 4.614861 5.106159 4.334260 5.072568 5.081135 30 C 3.982043 4.384018 3.832055 4.406792 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702334 4.709074 5.898124 34 H 4.704606 2.636448 1.919520 2.479562 3.009416 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918836 5.584710 5.821982 4.936895 5.688617 37 H 8.707580 6.489484 6.815480 6.306814 7.009141 38 H 10.311750 8.253910 8.534814 8.253651 8.805295 39 H 9.001715 7.131023 6.870034 7.025359 7.144833 40 H 7.110038 4.979901 4.552437 4.566403 4.737558 41 H 4.531181 3.894719 2.722396 3.780376 3.654316 42 H 5.438246 6.153162 5.413612 6.115855 6.037387 43 H 4.437423 5.042186 4.676268 5.095383 5.453638 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183625 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015041 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446543 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828127 7.187931 6.530312 10.534413 7.363124 28 C 6.071582 8.466922 7.874919 11.877293 8.739322 29 C 6.522917 8.911642 8.507865 12.898899 9.517924 30 C 5.829158 8.135073 7.910538 12.682327 9.047120 31 C 4.500094 6.782018 6.560216 11.426455 7.714714 32 H 7.059182 8.501282 7.732627 10.104545 8.038565 33 H 5.474155 7.182691 7.017655 11.440433 8.010798 34 H 2.470419 4.214244 3.203598 7.088304 3.802832 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934294 37 H 4.825383 2.718492 2.721968 4.570563 2.155806 38 H 6.851479 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032635 2.677026 4.580286 2.144395 41 H 4.847976 7.102671 6.268741 9.801499 6.920577 42 H 7.580111 9.971403 9.579874 13.921218 10.586379 43 H 6.474588 8.684630 8.601610 13.555101 9.809005 44 H 3.044629 4.662565 4.599615 9.535439 5.744037 45 H 2.631744 3.929828 3.455190 7.854352 4.314529 46 H 2.745161 4.782411 4.140494 8.473134 5.014415 47 H 2.699094 4.526508 4.395804 9.382211 5.560868 48 H 3.427876 5.713619 5.374980 10.150560 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015546 9.053892 8.999618 7.885101 6.674497 27 C 8.706681 9.619024 9.369453 8.139125 7.046834 28 C 10.083667 11.000509 10.733002 9.484331 8.412925 29 C 10.820413 11.834008 11.694286 10.505171 9.356471 30 C 10.279629 11.387081 11.407705 10.316561 9.085722 31 C 8.923639 10.050478 10.126519 9.085015 7.826033 32 H 8.965806 9.529484 9.243794 8.345747 7.704934 33 H 8.978231 10.028568 10.214758 9.380409 8.252654 34 H 5.149299 6.027672 5.844189 4.703432 3.517944 35 H 6.802468 8.064203 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286467 9.087149 8.705445 7.418699 6.423832 42 H 11.894974 12.899908 12.734421 11.525898 10.396912 43 H 10.990495 12.148159 12.253550 11.212368 9.951693 44 H 6.707972 7.877714 8.206670 7.445545 6.197714 45 H 5.310470 6.355994 6.568141 5.796700 4.630927 46 H 6.362749 7.338479 7.212640 6.061730 4.842024 47 H 6.749224 7.894672 8.044729 7.085116 5.784539 48 H 7.780709 8.868337 8.852759 7.736737 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138757 5.137777 5.713062 6.259844 6.255404 33 H 3.393765 4.307303 4.736932 4.448321 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234994 8.256611 9.528869 9.938510 9.113509 37 H 8.326245 9.154264 10.513619 11.135750 10.472768 38 H 10.034514 10.646475 12.028868 12.830306 12.335239 39 H 8.101106 8.172872 9.469765 10.584743 10.536177 40 H 5.845689 6.097741 7.445946 8.444771 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611080 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795299 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717766 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416209 5.388151 5.246157 0.000000 35 H 2.804244 7.004628 4.399276 3.488797 0.000000 36 H 7.763650 9.348693 8.016777 5.250616 5.199770 37 H 9.098692 9.414624 9.050801 5.696849 6.828818 38 H 10.984090 10.350801 10.832952 7.057679 8.936627 39 H 9.377387 8.350022 9.752884 4.963959 8.038071 40 H 7.067300 7.169685 7.724710 2.691081 5.585015 41 H 3.358320 5.064703 5.006577 3.154339 4.414026 42 H 3.376735 6.943443 5.222088 6.904325 5.947149 43 H 2.129379 6.934134 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533712 2.451206 45 H 4.131001 4.682232 3.705235 2.395414 3.255551 46 H 4.353276 7.438485 6.391896 2.552960 3.054030 47 H 4.500952 8.579710 6.691630 3.837353 2.508586 48 H 3.199572 7.595337 5.774864 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175925 8.844825 10.138298 7.348473 5.422743 42 H 10.993713 12.213755 13.900979 11.566758 9.466290 43 H 9.610307 11.099069 13.062639 11.485738 9.182450 44 H 5.522583 6.719452 8.685146 7.983149 5.777215 45 H 4.826453 5.503093 7.206578 6.318507 4.272260 46 H 5.800030 6.802174 8.358541 6.287320 3.970824 47 H 5.429680 6.936642 8.818344 7.499734 5.133064 48 H 6.718207 8.072416 9.857031 7.990520 5.625118 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371527 6.436928 6.187929 4.651631 4.331888 47 H 4.720231 6.816442 6.074744 4.766736 4.906387 48 H 3.315816 5.104012 4.705297 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6467659799 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069139618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000011 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 487. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 3399 3323. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 220. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 542 176. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000168 0.000005685 0.000002184 2 9 0.000002886 0.000004295 0.000002015 3 9 -0.000002739 -0.000002419 -0.000001259 4 8 -0.000001092 -0.000001347 -0.000000635 5 7 0.000004933 -0.000001357 0.000000132 6 7 0.000004350 -0.000003559 -0.000000935 7 7 0.000007568 -0.000002871 -0.000000400 8 7 -0.000001545 0.000001328 0.000000151 9 7 -0.000003736 -0.000007400 -0.000003412 10 6 0.000006317 -0.000004909 -0.000000938 11 6 0.000006183 -0.000001186 0.000000519 12 6 0.000003185 0.000000681 0.000000600 13 6 0.000000265 0.000000828 0.000000388 14 6 -0.000001167 0.000003142 0.000001142 15 6 -0.000004048 0.000003378 0.000000816 16 6 -0.000000837 0.000003148 0.000001127 17 6 -0.000000330 0.000004054 0.000001549 18 6 -0.000001113 0.000001719 0.000000534 19 6 -0.000002955 -0.000006063 -0.000002426 20 6 -0.000001609 -0.000000245 -0.000000333 21 6 -0.000000869 -0.000000045 -0.000000013 22 6 -0.000001398 -0.000001864 -0.000000871 23 6 -0.000002823 -0.000003896 -0.000001968 24 6 -0.000003450 -0.000004219 -0.000002098 25 6 -0.000002851 -0.000002393 -0.000001293 26 6 0.000000118 0.000000854 0.000000394 27 6 -0.000001248 -0.000000852 -0.000000509 28 6 -0.000001411 -0.000000678 -0.000000492 29 6 -0.000000045 0.000000999 0.000000410 30 6 0.000001408 0.000002718 0.000001191 31 6 0.000001473 0.000002603 0.000001181 32 1 0.000006607 -0.000006661 -0.000001787 33 1 0.000006838 0.000000920 0.000001138 34 1 -0.000001307 -0.000001168 -0.000000649 35 1 -0.000000110 0.000004749 0.000001824 36 1 0.000000117 0.000004853 0.000001911 37 1 0.000000143 0.000001592 0.000000627 38 1 -0.000000780 -0.000001694 -0.000000755 39 1 -0.000004437 -0.000005864 -0.000002797 40 1 -0.000003529 -0.000002531 -0.000001411 41 1 -0.000002286 -0.000002269 -0.000001143 42 1 -0.000000192 0.000001048 0.000000408 43 1 0.000002410 0.000004159 0.000001902 44 1 0.000004111 0.000002325 0.000001405 45 1 0.000003121 0.000000092 0.000000355 46 1 -0.000005066 0.000001774 0.000000059 47 1 -0.000004989 0.000005046 0.000001329 48 1 -0.000004242 0.000003498 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007568 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000046 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 110 DE= -2.27D-12 DEPred=-2.02D-11 R= 1.13D-01 Trust test= 1.13D-01 RLast= 6.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00217 0.00248 0.00285 0.00359 0.00693 Eigenvalues --- 0.00897 0.01141 0.01369 0.01689 0.01760 Eigenvalues --- 0.01805 0.01888 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02318 0.02332 0.02556 Eigenvalues --- 0.02596 0.02670 0.03588 0.03903 0.04728 Eigenvalues --- 0.04842 0.04974 0.05446 0.05455 0.05600 Eigenvalues --- 0.05697 0.05952 0.05990 0.06556 0.06916 Eigenvalues --- 0.07565 0.08442 0.08479 0.09627 0.12783 Eigenvalues --- 0.14847 0.15569 0.15888 0.15902 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16032 0.16084 0.16198 0.16535 0.17189 Eigenvalues --- 0.19231 0.19575 0.21210 0.22057 0.22253 Eigenvalues --- 0.22894 0.22954 0.23149 0.23635 0.24112 Eigenvalues --- 0.24305 0.24682 0.24962 0.25002 0.25042 Eigenvalues --- 0.25342 0.25680 0.25873 0.26597 0.26729 Eigenvalues --- 0.29495 0.30068 0.30473 0.31169 0.32515 Eigenvalues --- 0.33768 0.34755 0.34956 0.34986 0.35056 Eigenvalues --- 0.35128 0.35272 0.35470 0.35855 0.35950 Eigenvalues --- 0.35988 0.36016 0.36054 0.36073 0.36180 Eigenvalues --- 0.36424 0.36496 0.36762 0.37543 0.38935 Eigenvalues --- 0.39351 0.40692 0.41759 0.42567 0.42961 Eigenvalues --- 0.43253 0.43971 0.46120 0.46213 0.47071 Eigenvalues --- 0.47192 0.47430 0.47635 0.48058 0.48380 Eigenvalues --- 0.48843 0.49730 0.50867 0.52219 0.52887 Eigenvalues --- 0.53562 0.53711 0.54606 0.55815 0.60385 Eigenvalues --- 0.63715 0.68786 1.29365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.91866542D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.16661699D-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 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 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 0.000194 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.413326D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103217 6.706973 2 9 0 -1.697983 11.030843 3.033299 3 9 0 2.321162 9.169682 -0.074226 4 8 0 1.177311 8.315324 4.492353 5 7 0 1.079630 11.286680 4.980773 6 7 0 2.365425 11.070344 5.325545 7 7 0 2.158574 13.025062 4.211879 8 7 0 -0.480506 7.326296 6.511772 9 7 0 3.577038 4.014972 12.028575 10 6 0 2.968289 12.140107 4.844149 11 6 0 0.977252 12.448361 4.315553 12 6 0 0.046898 10.313815 5.240852 13 6 0 0.063479 9.133617 4.239507 14 6 0 -1.258128 8.319258 4.395882 15 6 0 -1.262489 7.089579 3.487099 16 6 0 -1.427896 7.895384 5.824325 17 6 0 -2.170513 7.374891 8.072304 18 6 0 -0.877197 7.027852 7.795479 19 6 0 2.820722 4.525125 11.313056 20 6 0 0.069103 6.385313 8.712487 21 6 0 -0.209341 6.270772 10.078599 22 6 0 0.686391 5.659857 10.934074 23 6 0 1.889804 5.153183 10.432547 24 6 0 2.181339 5.264786 9.070365 25 6 0 1.275681 5.875444 8.223202 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221341 9.171610 1.995018 28 6 0 1.317713 9.627939 0.693635 29 6 0 0.424069 10.533377 0.153377 30 6 0 -0.604304 11.000341 0.960169 31 6 0 -0.697948 10.542401 2.259032 32 1 0 4.028980 12.289466 4.960342 33 1 0 0.037493 12.824254 3.946756 34 1 0 0.991857 7.854082 5.328299 35 1 0 -2.085136 8.975072 4.125305 36 1 0 -2.727338 7.232271 8.982037 37 1 0 -1.127525 6.672596 10.482529 38 1 0 0.464533 5.577987 11.988019 39 1 0 3.110625 4.872214 8.683951 40 1 0 1.494856 5.956619 7.169154 41 1 0 1.937686 8.464735 2.381716 42 1 0 0.534560 10.864812 -0.868158 43 1 0 -1.328852 11.713550 0.596316 44 1 0 -0.907573 10.831531 5.209428 45 1 0 0.199112 9.921054 6.243299 46 1 0 -0.412063 6.452175 3.721675 47 1 0 -2.178014 6.518106 3.627613 48 1 0 -1.197654 7.387402 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849527 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647041 4.215471 4.784555 0.000000 5 N 5.382578 3.401947 5.619262 3.012815 0.000000 6 N 6.201934 4.665537 5.724684 3.113833 1.348680 7 N 7.487674 4.498777 5.767243 4.819043 2.185702 8 N 2.551101 5.225485 7.390723 2.793670 4.523563 9 N 9.328373 12.568344 13.214615 9.002575 10.430066 10 C 7.364347 5.126767 5.782095 4.237963 2.077026 11 C 6.297000 3.287919 5.641453 4.141651 1.342573 12 C 3.966816 2.903795 5.893333 2.414964 1.442444 13 C 3.993442 2.856073 4.868955 1.405047 2.493535 14 C 2.844647 3.066398 5.789335 2.437352 3.822669 15 C 3.752989 3.991134 5.463736 2.909572 5.033114 16 C 1.731165 4.206409 7.104377 2.955944 4.301180 17 C 1.711870 6.243464 9.474300 4.990831 5.951729 18 C 2.538386 6.275028 8.760662 4.097466 5.467115 19 C 8.171588 11.458510 12.308195 7.974234 9.425913 20 C 3.975442 7.546968 9.488457 4.771017 6.242616 21 C 4.688200 8.631952 10.857577 6.108122 7.266953 22 C 6.059625 9.846572 11.669363 6.984861 8.201071 23 C 6.749035 10.107818 11.256581 6.767030 8.246090 24 C 6.283985 9.205581 9.944411 5.592141 7.362182 25 C 4.971894 7.896576 8.988456 4.458915 6.311359 26 C 5.204104 2.363733 3.615437 2.349629 2.869897 27 C 6.352216 3.613479 2.343369 2.640425 3.661739 28 C 7.503054 4.066521 1.344068 4.021558 4.603005 29 C 7.740920 3.611721 2.347430 4.930907 4.929603 30 C 6.833822 2.344127 3.602726 4.781191 4.368396 31 C 5.531199 1.355778 4.055055 3.669359 3.334908 32 H 8.283829 6.172174 6.164136 4.913739 3.115231 33 H 6.208943 2.657557 5.894009 4.682661 2.125882 34 H 4.138767 4.753323 5.717091 0.972596 3.451262 35 H 2.844880 2.359779 6.090106 3.348665 4.011371 36 H 2.442370 7.132756 10.547834 6.047855 6.851375 37 H 4.410476 8.649322 11.383056 6.625182 7.512032 38 H 6.753047 10.705005 12.721836 8.011622 9.059195 39 H 7.106783 9.642680 9.787602 5.758663 7.680093 40 H 4.915168 7.283355 7.967001 3.581841 5.776761 41 H 6.501280 4.497506 2.583729 2.248395 3.931250 42 H 8.764867 4.498131 2.587612 5.970602 5.889403 43 H 7.269885 2.557583 4.499277 5.745250 5.020605 44 H 3.696804 2.323793 6.411199 3.345480 2.051443 45 H 3.624910 3.890334 6.706622 2.569252 2.057721 46 H 4.223811 4.805377 5.409642 2.567368 5.213723 47 H 3.538363 4.576945 6.401332 3.903328 5.931490 48 H 4.648448 3.724846 4.678740 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688063 0.000000 9 N 9.806982 12.012265 7.606816 0.000000 10 C 1.318931 1.355932 6.152067 10.862981 0.000000 11 C 2.201372 1.318656 5.760554 11.720565 2.082946 12 C 2.440303 3.587314 3.289173 9.910121 3.468032 13 C 3.198334 4.419676 2.953899 9.960682 4.224038 14 C 4.643585 5.818273 2.463262 10.008182 5.715105 15 C 5.691057 6.889045 3.133079 10.287421 6.726730 16 C 4.971763 6.463462 1.301534 8.865645 6.189092 17 C 6.463419 8.097426 2.300813 7.744383 7.715928 18 C 5.740811 7.617389 1.376349 6.843739 7.045087 19 C 8.882426 11.095679 6.465060 1.159412 9.992822 20 C 6.220449 8.289007 2.455742 5.377784 7.515781 21 C 7.228889 9.254505 3.729600 4.819513 8.482092 22 C 7.971708 10.079756 4.867795 3.501345 9.180843 23 C 7.830740 10.036704 5.070825 2.586423 9.011683 24 C 6.911011 9.155725 4.228669 3.501574 8.108651 25 C 6.047392 8.245439 2.849238 4.820629 7.316346 26 C 3.621397 4.165716 4.409970 11.310403 4.258640 27 C 4.000815 4.543343 5.167450 11.524430 4.470050 28 C 4.963146 4.962412 6.510136 12.848766 5.124662 29 C 5.550542 5.068377 7.178636 13.908672 5.572969 30 C 5.280217 4.722987 6.658395 13.740036 5.398869 31 C 4.366518 4.258748 5.336329 12.503072 4.762016 32 H 2.094528 2.144695 6.882984 10.891806 1.077439 33 H 3.224364 2.146997 6.088939 12.467864 3.140531 34 H 3.497290 5.417256 1.961382 8.143440 4.744544 35 H 5.063421 5.866770 3.314894 10.914416 6.005938 36 H 7.350984 8.954494 3.340554 7.705683 8.581907 37 H 7.624656 9.511747 4.075889 5.620154 8.857804 38 H 8.841264 10.899407 5.825716 3.483151 10.018238 39 H 7.088796 9.347447 4.861800 3.484094 8.221107 40 H 5.505176 7.690831 2.492032 5.632002 6.768469 41 H 3.954527 4.918828 4.919457 10.749407 4.542475 42 H 6.461909 5.754205 8.247110 14.916524 6.338759 43 H 6.035479 5.191772 7.413522 14.629846 6.057348 44 H 3.283752 3.899736 3.763662 10.633813 4.107080 45 H 2.618406 4.195357 2.695687 8.930936 3.814467 46 H 5.622661 7.074696 2.924622 9.531919 6.711132 47 H 6.651968 7.841418 3.442829 10.486298 7.718243 48 H 5.879941 6.795551 4.132803 11.228134 6.761140 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439228 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866798 3.896901 2.549980 1.529057 0.000000 16 C 5.365699 2.892104 2.503811 1.499647 2.477763 17 C 7.054197 4.644492 4.772229 3.903890 4.682950 18 C 6.703043 4.263522 4.238402 3.656515 4.326015 19 C 10.730383 8.835989 8.881198 8.881428 9.192097 20 C 7.544423 5.242697 5.249834 4.912715 5.438181 21 C 8.531314 6.309965 6.508864 6.131030 6.725135 22 C 9.485421 7.381129 7.567844 7.321307 7.829412 23 C 9.563995 7.548651 7.585055 7.508318 7.869297 24 C 8.698380 6.686831 6.541435 6.558241 6.809014 25 C 7.652583 5.486662 5.287244 5.200076 5.508820 26 C 3.289608 2.527682 1.516853 2.516190 3.004267 27 C 4.022630 3.635847 2.525830 3.555055 3.567992 28 C 4.603149 4.771014 3.793503 4.696193 4.572106 29 C 4.614855 5.106160 4.334261 5.072569 5.081134 30 C 3.982044 4.384019 3.832055 4.406791 4.702408 31 C 3.266230 3.081931 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.119002 6.635863 7.563657 33 H 1.077243 2.824372 3.702321 4.709069 5.898113 34 H 4.704601 2.636453 1.919521 2.479561 3.009411 35 H 4.634452 2.753587 2.157482 1.089609 2.153866 36 H 7.918816 5.584690 5.821973 4.936896 5.688628 37 H 8.707534 6.489448 6.815456 6.306809 7.009147 38 H 10.311725 8.253894 8.534799 8.253647 8.805292 39 H 9.001788 7.131085 6.870060 7.025357 7.144795 40 H 7.110110 4.979969 4.552470 4.566401 4.737518 41 H 4.531162 3.894718 2.722396 3.780377 3.654318 42 H 5.438240 6.153163 5.413612 6.115855 6.037386 43 H 4.437430 5.042188 4.676268 5.095382 5.453635 44 H 2.639264 1.086292 2.183255 2.663880 4.134560 45 H 3.272459 1.087350 2.157229 2.846445 4.213095 46 H 6.183618 4.175021 2.772078 2.157864 1.088362 47 H 6.752546 4.686168 3.498514 2.163464 1.088353 48 H 5.818355 4.236233 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015044 2.496365 3.708430 1.398897 22 C 5.964673 4.392376 3.763908 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192003 5.722786 10.258274 6.734837 27 C 4.828126 7.187926 6.530307 10.534405 7.363117 28 C 6.071581 8.466918 7.874914 11.877283 8.739316 29 C 6.522916 8.911638 8.507862 12.898895 9.517920 30 C 5.829157 8.135070 7.910537 12.682330 9.047121 31 C 4.500093 6.782013 6.560216 11.426461 7.714716 32 H 7.059173 8.501240 7.732604 10.104547 8.038548 33 H 5.474156 7.182687 7.017663 11.440467 8.010815 34 H 2.470415 4.214234 3.203591 7.088302 3.802826 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718498 2.721968 4.570564 2.155806 38 H 6.851477 5.050263 4.634625 2.667530 3.396653 39 H 6.157530 5.876046 4.619403 2.667716 3.397224 40 H 3.756308 4.032630 2.677025 4.580287 2.144395 41 H 4.847975 7.102665 6.268734 9.801486 6.920568 42 H 7.580110 9.971401 9.579871 13.921212 10.586374 43 H 6.474588 8.684628 8.601611 13.555108 9.809008 44 H 3.044633 4.662557 4.599625 9.535472 5.744056 45 H 2.631735 3.929800 3.455188 7.854383 4.314541 46 H 2.745161 4.782418 4.140487 8.473105 5.014399 47 H 2.699095 4.526523 4.395801 9.382184 5.560855 48 H 3.427876 5.713626 5.374976 10.150537 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015533 9.053882 8.999618 7.885112 6.674509 27 C 8.706664 9.619008 9.369445 8.139128 7.046839 28 C 10.083651 11.000493 10.732993 9.484332 8.412928 29 C 10.820400 11.833996 11.694281 10.505176 9.356477 30 C 10.279620 11.387073 11.407707 10.316572 9.085733 31 C 8.923631 10.050472 10.126524 9.085030 7.826048 32 H 8.965746 9.529434 9.243790 8.345790 7.704972 33 H 8.978227 10.028573 10.214787 9.380458 8.252700 34 H 5.149282 6.027657 5.844186 4.703443 3.517958 35 H 6.802467 8.064202 8.377845 7.511501 6.139670 36 H 2.909851 4.235148 5.267313 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286447 9.087129 8.705432 7.418697 6.423833 42 H 11.894960 12.899895 12.734415 11.525901 10.396916 43 H 10.990488 12.148154 12.253555 11.212382 9.951707 44 H 6.707971 7.877722 8.206700 7.445593 6.197760 45 H 5.310454 6.355991 6.568169 5.796754 4.630981 46 H 6.362743 7.338466 7.212613 6.061692 4.841988 47 H 6.749227 7.894668 8.044705 7.085077 5.784501 48 H 7.780705 8.868328 8.852739 7.736708 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138778 5.137801 5.713097 6.259884 6.255441 33 H 3.393741 4.307271 4.736897 4.448291 3.557845 34 H 3.181747 3.591560 4.973214 5.854983 5.614912 35 H 2.709670 3.938216 4.876677 4.949812 4.038893 36 H 7.234987 8.256605 9.528865 9.938506 9.113506 37 H 8.326222 9.154239 10.513595 11.135729 10.472749 38 H 10.034497 10.646453 12.028846 12.830288 12.335227 39 H 8.101127 8.172883 9.469773 10.584755 10.536196 40 H 5.845713 6.097758 7.445959 8.444787 8.270253 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898860 4.197623 5.176188 5.236967 4.263410 45 H 3.443760 4.433340 5.668858 6.124761 5.451770 46 H 3.360042 3.611742 4.716633 5.485259 5.324348 47 H 3.995958 4.611081 5.522626 5.912998 5.448142 48 H 2.664145 3.038889 3.795299 4.214915 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717794 0.000000 33 H 2.931918 4.152748 0.000000 34 H 4.416209 5.388149 5.246150 0.000000 35 H 2.804244 7.004635 4.399277 3.488796 0.000000 36 H 7.763645 9.348641 8.016771 5.250605 5.199772 37 H 9.098672 9.414528 9.050773 5.696822 6.828815 38 H 10.984078 10.350724 10.832944 7.057659 8.936626 39 H 9.377411 8.350106 9.752953 4.963981 8.038074 40 H 7.067325 7.169769 7.724776 2.691118 5.585018 41 H 3.358320 5.064720 5.006545 3.154337 4.414028 42 H 3.376735 6.943487 5.222058 6.904324 5.947150 43 H 2.129379 6.934174 3.784972 6.532446 4.530451 44 H 2.971931 5.153365 2.541345 3.533719 2.451207 45 H 4.131001 4.682227 3.705239 2.395422 3.255544 46 H 4.353275 7.438490 6.391882 2.552954 3.054030 47 H 4.500950 8.579716 6.691623 3.837348 2.508586 48 H 3.199570 7.595351 5.774848 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263651 0.000000 38 H 4.686217 2.449351 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942307 2.466020 0.000000 41 H 8.175919 8.844798 10.138272 7.348480 5.422758 42 H 10.993710 12.213734 13.900961 11.566768 9.466303 43 H 9.610304 11.099053 13.062629 11.485760 9.182471 44 H 5.522571 6.719428 8.685143 7.983212 5.777279 45 H 4.826422 5.503047 7.206560 6.318582 4.272342 46 H 5.800039 6.802178 8.358533 6.287272 3.970772 47 H 5.429700 6.936661 8.818348 7.499681 5.133006 48 H 6.718217 8.072420 9.857025 7.990484 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657593 6.246431 4.715531 0.000000 45 H 4.478317 7.181645 6.118507 1.767090 0.000000 46 H 3.371529 6.436926 6.187927 4.651633 4.331887 47 H 4.720234 6.816441 6.074741 4.766738 4.906383 48 H 3.315819 5.104010 4.705293 4.427656 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467388457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068868292 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000000 0.000013 -0.000016 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.38D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000021 0.000005693 0.000002225 2 9 0.000002957 0.000004289 0.000001954 3 9 -0.000002670 -0.000002452 -0.000001340 4 8 -0.000001020 -0.000001340 -0.000000693 5 7 0.000004715 -0.000001165 0.000000033 6 7 0.000004691 -0.000003825 -0.000000850 7 7 0.000007352 -0.000003209 -0.000000188 8 7 -0.000001472 0.000001226 0.000000426 9 7 -0.000003620 -0.000007462 -0.000003302 10 6 0.000006207 -0.000004548 -0.000001155 11 6 0.000006477 -0.000000897 0.000000419 12 6 0.000003101 0.000000500 0.000000587 13 6 0.000000155 0.000000759 0.000000226 14 6 -0.000001064 0.000003257 0.000001044 15 6 -0.000004068 0.000003408 0.000000821 16 6 -0.000000853 0.000003137 0.000001126 17 6 -0.000000188 0.000003967 0.000001457 18 6 -0.000001036 0.000001709 0.000000631 19 6 -0.000003192 -0.000005905 -0.000002644 20 6 -0.000001646 -0.000000241 -0.000000267 21 6 -0.000000861 -0.000000018 -0.000000291 22 6 -0.000001547 -0.000001819 -0.000000904 23 6 -0.000002621 -0.000004020 -0.000001853 24 6 -0.000003407 -0.000004188 -0.000002141 25 6 -0.000003058 -0.000002281 -0.000001235 26 6 0.000000197 0.000000890 0.000000283 27 6 -0.000001317 -0.000000858 -0.000000386 28 6 -0.000001367 -0.000000780 -0.000000317 29 6 -0.000000054 0.000001061 0.000000296 30 6 0.000001297 0.000002768 0.000001327 31 6 0.000001415 0.000002618 0.000001257 32 1 0.000006576 -0.000006718 -0.000001791 33 1 0.000006891 0.000000901 0.000001225 34 1 -0.000001347 -0.000001208 -0.000000564 35 1 -0.000000131 0.000004758 0.000001830 36 1 0.000000128 0.000004880 0.000001861 37 1 0.000000191 0.000001511 0.000000631 38 1 -0.000000789 -0.000001727 -0.000000715 39 1 -0.000004405 -0.000005841 -0.000002793 40 1 -0.000003482 -0.000002526 -0.000001379 41 1 -0.000002315 -0.000002250 -0.000001186 42 1 -0.000000183 0.000001067 0.000000349 43 1 0.000002425 0.000004165 0.000001893 44 1 0.000004052 0.000002346 0.000001389 45 1 0.000003151 0.000000070 0.000000459 46 1 -0.000005037 0.000001766 0.000000074 47 1 -0.000005004 0.000005034 0.000001337 48 1 -0.000004244 0.000003499 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000047 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 111 DE= -7.96D-11 DEPred=-1.41D-11 R= 5.63D+00 Trust test= 5.63D+00 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00176 0.00243 0.00314 0.00359 0.00696 Eigenvalues --- 0.00894 0.01147 0.01374 0.01689 0.01762 Eigenvalues --- 0.01806 0.01891 0.01962 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02305 0.02313 0.02318 0.02332 0.02559 Eigenvalues --- 0.02596 0.02675 0.03587 0.03917 0.04726 Eigenvalues --- 0.04862 0.04987 0.05444 0.05457 0.05596 Eigenvalues --- 0.05698 0.05971 0.05990 0.06580 0.06969 Eigenvalues --- 0.07564 0.08438 0.08474 0.09620 0.12783 Eigenvalues --- 0.14834 0.15581 0.15891 0.15906 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16024 Eigenvalues --- 0.16034 0.16083 0.16198 0.16545 0.17181 Eigenvalues --- 0.19209 0.19585 0.21209 0.22058 0.22254 Eigenvalues --- 0.22897 0.22948 0.23163 0.23634 0.24101 Eigenvalues --- 0.24305 0.24657 0.24959 0.25003 0.25047 Eigenvalues --- 0.25331 0.25665 0.25874 0.26613 0.26716 Eigenvalues --- 0.29512 0.30064 0.30518 0.31163 0.32516 Eigenvalues --- 0.33768 0.34753 0.34951 0.34989 0.35056 Eigenvalues --- 0.35106 0.35222 0.35455 0.35856 0.35950 Eigenvalues --- 0.35988 0.36014 0.36051 0.36073 0.36182 Eigenvalues --- 0.36423 0.36496 0.36761 0.37526 0.38988 Eigenvalues --- 0.39348 0.40642 0.41764 0.42548 0.42966 Eigenvalues --- 0.43283 0.43950 0.46146 0.46210 0.47041 Eigenvalues --- 0.47166 0.47385 0.47632 0.48051 0.48376 Eigenvalues --- 0.48846 0.49674 0.50868 0.52345 0.52907 Eigenvalues --- 0.53648 0.53708 0.54605 0.55842 0.60381 Eigenvalues --- 0.63688 0.68741 1.29359 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-4.50427531D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42933 0.57067 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001929 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 0.00000 0.00000 2.49190 R13 2.45954 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-3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 -0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.707629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103201 6.706967 2 9 0 -1.697975 11.030851 3.033309 3 9 0 2.321149 9.169679 -0.074235 4 8 0 1.177309 8.315312 4.492345 5 7 0 1.079641 11.286671 4.980771 6 7 0 2.365440 11.070327 5.325523 7 7 0 2.158581 13.025056 4.211878 8 7 0 -0.480507 7.326299 6.511773 9 7 0 3.577042 4.014997 12.028588 10 6 0 2.968301 12.140092 4.844129 11 6 0 0.977258 12.448358 4.315562 12 6 0 0.046908 10.313807 5.240854 13 6 0 0.063481 9.133612 4.239506 14 6 0 -1.258130 8.319260 4.395882 15 6 0 -1.262499 7.089583 3.487096 16 6 0 -1.427897 7.895382 5.824325 17 6 0 -2.170520 7.374875 8.072298 18 6 0 -0.877201 7.027847 7.795478 19 6 0 2.820724 4.525144 11.313067 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209358 6.270750 10.078596 22 6 0 0.686376 5.659841 10.934074 23 6 0 1.889805 5.153196 10.432555 24 6 0 2.181353 5.264821 9.070377 25 6 0 1.275693 5.875472 8.223211 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221336 9.171606 1.995013 28 6 0 1.317706 9.627939 0.693632 29 6 0 0.424065 10.533384 0.153379 30 6 0 -0.604302 11.000351 0.960176 31 6 0 -0.697945 10.542407 2.259038 32 1 0 4.028995 12.289446 4.960309 33 1 0 0.037497 12.824259 3.946782 34 1 0 0.991856 7.854073 5.328293 35 1 0 -2.085136 8.975078 4.125309 36 1 0 -2.727348 7.232250 8.982028 37 1 0 -1.127554 6.672550 10.482520 38 1 0 0.464508 5.577953 11.988015 39 1 0 3.110651 4.872272 8.683969 40 1 0 1.494880 5.956664 7.169166 41 1 0 1.937677 8.464726 2.381707 42 1 0 0.534555 10.864822 -0.868155 43 1 0 -1.328848 11.713566 0.596328 44 1 0 -0.907561 10.831526 5.209438 45 1 0 0.199128 9.921044 6.243299 46 1 0 -0.412076 6.452175 3.721668 47 1 0 -2.178027 6.518114 3.627612 48 1 0 -1.197667 7.387408 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382594 3.401941 5.619260 3.012818 0.000000 6 N 6.201956 4.665527 5.724667 3.113832 1.348680 7 N 7.487689 4.498767 5.767246 4.819050 2.185702 8 N 2.551101 5.225481 7.390726 2.793670 4.523558 9 N 9.328374 12.568335 13.214625 9.002576 10.430051 10 C 7.364367 5.126755 5.782082 4.237965 2.077026 11 C 6.297012 3.287913 5.641462 4.141660 1.342573 12 C 3.966831 2.903794 5.893332 2.414964 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752980 3.991135 5.463736 2.909571 5.033114 16 C 1.731165 4.206409 7.104378 2.955945 4.301183 17 C 1.711870 6.243466 9.474303 4.990836 5.951742 18 C 2.538386 6.275027 8.760665 4.097470 5.467118 19 C 8.171588 11.458501 12.308205 7.974235 9.425900 20 C 3.975443 7.546964 9.488462 4.771020 6.242613 21 C 4.688199 8.631953 10.857588 6.108132 7.266967 22 C 6.059624 9.846571 11.669374 6.984870 8.201079 23 C 6.749036 10.107810 11.256590 6.767032 8.246080 24 C 6.283986 9.205568 9.944414 5.592135 7.362155 25 C 4.971895 7.896564 8.988458 4.458908 6.311333 26 C 5.204108 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740922 3.611721 2.347430 4.930907 4.929598 30 C 6.833824 2.344127 3.602726 4.781191 4.368389 31 C 5.531204 1.355778 4.055056 3.669359 3.334903 32 H 8.283851 6.172161 6.164115 4.913740 3.115231 33 H 6.208950 2.657556 5.894031 4.682672 2.125883 34 H 4.138773 4.753322 5.717092 0.972596 3.451262 35 H 2.844880 2.359780 6.090105 3.348664 4.011370 36 H 2.442369 7.132758 10.547837 6.047861 6.851391 37 H 4.410475 8.649331 11.383070 6.625199 7.512062 38 H 6.753046 10.705008 12.721850 8.011635 9.059212 39 H 7.106784 9.642663 9.787602 5.758650 7.680052 40 H 4.915171 7.283338 7.966997 3.581821 5.776718 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764868 4.498131 2.587613 5.970602 5.889398 43 H 7.269888 2.557583 4.499277 5.745250 5.020597 44 H 3.696816 2.323794 6.411201 3.345480 2.051443 45 H 3.624932 3.890335 6.706620 2.569251 2.057721 46 H 4.223802 4.805378 5.409642 2.567367 5.213724 47 H 3.538348 4.576947 6.401332 3.903327 5.931490 48 H 4.648439 3.724848 4.678740 3.271839 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688060 0.000000 9 N 9.806974 12.012250 7.606817 0.000000 10 C 1.318931 1.355932 6.152067 10.862973 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289166 9.910105 3.468032 13 C 3.198330 4.419677 2.953897 9.960679 4.224036 14 C 4.643583 5.818272 2.463263 10.008185 5.715103 15 C 5.691053 6.889045 3.133085 10.287435 6.726727 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463441 8.097439 2.300813 7.744383 7.715948 18 C 5.740822 7.617393 1.376349 6.843739 7.045097 19 C 8.882420 11.095667 6.465061 1.159412 9.992816 20 C 6.220455 8.289006 2.455742 5.377784 7.515787 21 C 7.228916 9.254522 3.729601 4.819513 8.482119 22 C 7.971729 10.079767 4.867796 3.501345 9.180864 23 C 7.830737 10.036695 5.070826 2.586423 9.011680 24 C 6.910985 9.155697 4.228669 3.501574 8.108626 25 C 6.047368 8.245413 2.849238 4.820629 7.316323 26 C 3.621385 4.165715 4.409970 11.310403 4.258631 27 C 4.000801 4.543346 5.167451 11.524434 4.470040 28 C 4.963129 4.962412 6.510138 12.848772 5.124648 29 C 5.550524 5.068372 7.178637 13.908674 5.572952 30 C 5.280200 4.722978 6.658394 13.740034 5.398852 31 C 4.366505 4.258741 5.336328 12.503068 4.762002 32 H 2.094528 2.144695 6.882985 10.891802 1.077439 33 H 3.224364 2.146997 6.088931 12.467841 3.140531 34 H 3.497289 5.417260 1.961383 8.143441 4.744546 35 H 5.063418 5.866767 3.314894 10.914416 6.005934 36 H 7.351010 8.954510 3.340554 7.705684 8.581931 37 H 7.624701 9.511781 4.075891 5.620153 8.857850 38 H 8.841296 10.899429 5.825718 3.483151 10.018271 39 H 7.088751 9.347402 4.861800 3.484095 8.221061 40 H 5.505129 7.690788 2.492031 5.632002 6.768423 41 H 3.954516 4.918835 4.919460 10.749415 4.542470 42 H 6.461890 5.754199 8.247111 14.916528 6.338740 43 H 6.035462 5.191760 7.413521 14.629842 6.057329 44 H 3.283753 3.899735 3.763651 10.633792 4.107080 45 H 2.618410 4.195357 2.695679 8.930916 3.814469 46 H 5.622658 7.074699 2.924631 9.531937 6.711131 47 H 6.651965 7.841418 3.442837 10.486315 7.718241 48 H 5.879934 6.795551 4.132809 11.228148 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866800 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499647 2.477763 17 C 7.054205 4.644501 4.772234 3.903890 4.682945 18 C 6.703042 4.263521 4.238403 3.656515 4.326017 19 C 10.730366 8.835975 8.881196 8.881431 9.192110 20 C 7.544417 5.242691 5.249834 4.912716 5.438188 21 C 8.531323 6.309971 6.508871 6.131032 6.725137 22 C 9.485425 7.381130 7.567848 7.321309 7.829416 23 C 9.563981 7.548638 7.585053 7.508320 7.869308 24 C 8.698352 6.686805 6.541425 6.558242 6.809031 25 C 7.652556 5.486637 5.287234 5.200077 5.508836 26 C 3.289613 2.527682 1.516853 2.516190 3.004267 27 C 4.022639 3.635847 2.525830 3.555055 3.567992 28 C 4.603157 4.771014 3.793503 4.696193 4.572106 29 C 4.614859 5.106159 4.334260 5.072569 5.081135 30 C 3.982044 4.384018 3.832055 4.406791 4.702409 31 C 3.266229 3.081930 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118999 6.635860 7.563653 33 H 1.077243 2.824373 3.702329 4.709072 5.898120 34 H 4.704604 2.636450 1.919521 2.479562 3.009414 35 H 4.634450 2.753588 2.157482 1.089609 2.153866 36 H 7.918826 5.584701 5.821978 4.936895 5.688622 37 H 8.707559 6.489468 6.815469 6.306812 7.009144 38 H 10.311737 8.253902 8.534807 8.253649 8.805294 39 H 9.001746 7.131050 6.870045 7.025358 7.144817 40 H 7.110069 4.979930 4.552451 4.566402 4.737541 41 H 4.531173 3.894718 2.722396 3.780376 3.654317 42 H 5.438244 6.153162 5.413612 6.115855 6.037387 43 H 4.437426 5.042187 4.676268 5.095383 5.453637 44 H 2.639262 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183622 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818358 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015043 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534409 7.363121 28 C 6.071582 8.466920 7.874917 11.877289 8.739319 29 C 6.522917 8.911640 8.507864 12.898897 9.517922 30 C 5.829158 8.135072 7.910537 12.682328 9.047120 31 C 4.500094 6.782015 6.560216 11.426458 7.714714 32 H 7.059178 8.501263 7.732617 10.104546 8.038557 33 H 5.474155 7.182689 7.017658 11.440447 8.010805 34 H 2.470417 4.214240 3.203595 7.088303 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268738 9.801493 6.920573 42 H 7.580110 9.971402 9.579873 13.921216 10.586377 43 H 6.474588 8.684629 8.601610 13.555104 9.809006 44 H 3.044630 4.662561 4.599619 9.535452 5.744044 45 H 2.631740 3.929815 3.455189 7.854365 4.314533 46 H 2.745161 4.782414 4.140491 8.473121 5.014409 47 H 2.699094 4.526515 4.395803 9.382199 5.560862 48 H 3.427876 5.713622 5.374978 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015540 9.053887 8.999618 7.885106 6.674502 27 C 8.706673 9.619017 9.369449 8.139126 7.046836 28 C 10.083660 11.000502 10.732998 9.484331 8.412927 29 C 10.820407 11.834002 11.694284 10.505173 9.356474 30 C 10.279625 11.387077 11.407705 10.316566 9.085727 31 C 8.923635 10.050475 10.126521 9.085021 7.826039 32 H 8.965780 9.529462 9.243791 8.345765 7.704951 33 H 8.978228 10.028569 10.214769 9.380430 8.252674 34 H 5.149291 6.027665 5.844188 4.703437 3.517950 35 H 6.802468 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235146 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087140 8.705440 7.418698 6.423833 42 H 11.894968 12.899902 12.734418 11.525900 10.396914 43 H 10.990492 12.148156 12.253552 11.212374 9.951699 44 H 6.707971 7.877717 8.206682 7.445565 6.197733 45 H 5.310463 6.355992 6.568152 5.796723 4.630950 46 H 6.362747 7.338473 7.212628 6.061714 4.842008 47 H 6.749226 7.894671 8.044719 7.085099 5.784523 48 H 7.780707 8.868334 8.852750 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138766 5.137787 5.713076 6.259860 6.255419 33 H 3.393755 4.307290 4.736918 4.448309 3.557859 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234991 8.256609 9.528867 9.938508 9.113507 37 H 8.326234 9.154253 10.513609 11.135741 10.472759 38 H 10.034506 10.646465 12.028858 12.830298 12.335233 39 H 8.101115 8.172877 9.469768 10.584748 10.536185 40 H 5.845700 6.097749 7.445952 8.444778 8.270242 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263413 45 H 3.443760 4.433339 5.668856 6.124760 5.451769 46 H 3.360042 3.611742 4.716633 5.485261 5.324349 47 H 3.995958 4.611080 5.522626 5.912999 5.448143 48 H 2.664145 3.038888 3.795300 4.214917 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717777 0.000000 33 H 2.931929 4.152748 0.000000 34 H 4.416209 5.388150 5.246154 0.000000 35 H 2.804244 7.004631 4.399277 3.488797 0.000000 36 H 7.763647 9.348670 8.016773 5.250612 5.199771 37 H 9.098683 9.414581 9.050788 5.696837 6.828817 38 H 10.984084 10.350767 10.832947 7.057671 8.936626 39 H 9.377397 8.350059 9.752914 4.963969 8.038072 40 H 7.067311 7.169722 7.724739 2.691098 5.585016 41 H 3.358320 5.064710 5.006564 3.154338 4.414027 42 H 3.376735 6.943461 5.222076 6.904325 5.947150 43 H 2.129379 6.934151 3.784981 6.532446 4.530451 44 H 2.971933 5.153366 2.541342 3.533715 2.451207 45 H 4.131001 4.682229 3.705236 2.395417 3.255548 46 H 4.353276 7.438487 6.391890 2.552957 3.054030 47 H 4.500952 8.579713 6.691628 3.837351 2.508586 48 H 3.199572 7.595343 5.774858 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844813 10.138286 7.348476 5.422750 42 H 10.993712 12.213746 13.900971 11.566763 9.466296 43 H 9.610305 11.099061 13.062634 11.485747 9.182459 44 H 5.522577 6.719441 8.685143 7.983176 5.777243 45 H 4.826439 5.503072 7.206569 6.318539 4.272296 46 H 5.800034 6.802176 8.358538 6.287299 3.970801 47 H 5.429689 6.936650 8.818346 7.499711 5.133038 48 H 6.718212 8.072418 9.857029 7.990504 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371528 6.436928 6.187928 4.651632 4.331887 47 H 4.720233 6.816442 6.074743 4.766736 4.906385 48 H 3.315818 5.104012 4.705296 4.427656 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6467826285 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069306106 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 -0.000008 0.000009 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 627. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000069 0.000005708 0.000002213 2 9 0.000002859 0.000004304 0.000002033 3 9 -0.000002743 -0.000002421 -0.000001254 4 8 -0.000001045 -0.000001358 -0.000000660 5 7 0.000004559 -0.000001296 0.000000071 6 7 0.000004777 -0.000003784 -0.000000788 7 7 0.000007428 -0.000003261 -0.000000188 8 7 -0.000001476 0.000001247 0.000000357 9 7 -0.000003602 -0.000007486 -0.000003282 10 6 0.000006174 -0.000004492 -0.000001190 11 6 0.000006557 -0.000000767 0.000000356 12 6 0.000003093 0.000000501 0.000000605 13 6 0.000000262 0.000000770 0.000000381 14 6 -0.000001131 0.000003168 0.000001073 15 6 -0.000004047 0.000003377 0.000000805 16 6 -0.000000854 0.000003152 0.000001135 17 6 -0.000000204 0.000004014 0.000001523 18 6 -0.000001118 0.000001731 0.000000494 19 6 -0.000003364 -0.000005790 -0.000002819 20 6 -0.000001651 -0.000000220 -0.000000352 21 6 -0.000000831 -0.000000053 -0.000000062 22 6 -0.000001261 -0.000001927 -0.000000909 23 6 -0.000002675 -0.000003995 -0.000001824 24 6 -0.000003457 -0.000004241 -0.000001937 25 6 -0.000002887 -0.000002384 -0.000001251 26 6 0.000000097 0.000000887 0.000000405 27 6 -0.000001202 -0.000000881 -0.000000542 28 6 -0.000001425 -0.000000660 -0.000000511 29 6 -0.000000061 0.000001002 0.000000438 30 6 0.000001425 0.000002708 0.000001196 31 6 0.000001459 0.000002655 0.000001101 32 1 0.000006541 -0.000006729 -0.000001770 33 1 0.000006845 0.000000871 0.000001185 34 1 -0.000001339 -0.000001181 -0.000000612 35 1 -0.000000131 0.000004773 0.000001818 36 1 0.000000120 0.000004861 0.000001885 37 1 0.000000141 0.000001587 0.000000629 38 1 -0.000000787 -0.000001686 -0.000000790 39 1 -0.000004465 -0.000005846 -0.000002802 40 1 -0.000003523 -0.000002532 -0.000001411 41 1 -0.000002282 -0.000002280 -0.000001136 42 1 -0.000000190 0.000001046 0.000000415 43 1 0.000002422 0.000004153 0.000001908 44 1 0.000004075 0.000002358 0.000001399 45 1 0.000003140 0.000000071 0.000000431 46 1 -0.000005052 0.000001771 0.000000069 47 1 -0.000004999 0.000005049 0.000001338 48 1 -0.000004242 0.000003509 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000181 RMS 0.000000035 Search for a local minimum. Step number 112 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 112 DE= 4.18D-11 DEPred=-1.71D-11 R=-2.45D+00 Trust test=-2.45D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00226 0.00233 0.00287 0.00351 0.00697 Eigenvalues --- 0.00895 0.01142 0.01368 0.01689 0.01760 Eigenvalues --- 0.01804 0.01888 0.01961 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02304 0.02313 0.02318 0.02332 0.02556 Eigenvalues --- 0.02596 0.02672 0.03587 0.03905 0.04723 Eigenvalues --- 0.04852 0.04979 0.05452 0.05456 0.05597 Eigenvalues --- 0.05698 0.05957 0.05992 0.06593 0.06928 Eigenvalues --- 0.07560 0.08440 0.08485 0.09621 0.12782 Eigenvalues --- 0.14839 0.15570 0.15887 0.15902 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16032 0.16083 0.16197 0.16542 0.17186 Eigenvalues --- 0.19220 0.19587 0.21195 0.22058 0.22250 Eigenvalues --- 0.22891 0.22952 0.23162 0.23633 0.24108 Eigenvalues --- 0.24306 0.24672 0.24958 0.25003 0.25040 Eigenvalues --- 0.25342 0.25673 0.25878 0.26608 0.26734 Eigenvalues --- 0.29495 0.30065 0.30495 0.31156 0.32516 Eigenvalues --- 0.33763 0.34752 0.34954 0.34988 0.35056 Eigenvalues --- 0.35109 0.35237 0.35455 0.35856 0.35950 Eigenvalues --- 0.35989 0.36015 0.36052 0.36075 0.36177 Eigenvalues --- 0.36423 0.36496 0.36745 0.37529 0.38961 Eigenvalues --- 0.39315 0.40639 0.41777 0.42554 0.42964 Eigenvalues --- 0.43253 0.44017 0.46141 0.46221 0.47099 Eigenvalues --- 0.47163 0.47385 0.47629 0.48058 0.48373 Eigenvalues --- 0.48844 0.49684 0.50874 0.52277 0.52936 Eigenvalues --- 0.53626 0.53709 0.54606 0.55815 0.60377 Eigenvalues --- 0.63716 0.68695 1.29367 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.55312351D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25994327D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24372 -0.00000 0.00000 0.00000 0.00000 1.24372 D6 -0.85110 0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93436 -0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 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0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-6.683536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103218 6.706972 2 9 0 -1.697981 11.030841 3.033301 3 9 0 2.321166 9.169688 -0.074226 4 8 0 1.177313 8.315319 4.492351 5 7 0 1.079628 11.286679 4.980772 6 7 0 2.365426 11.070344 5.325531 7 7 0 2.158560 13.025070 4.211881 8 7 0 -0.480506 7.326292 6.511771 9 7 0 3.577034 4.014971 12.028577 10 6 0 2.968283 12.140112 4.844138 11 6 0 0.977241 12.448365 4.315561 12 6 0 0.046899 10.313810 5.240853 13 6 0 0.063481 9.133613 4.239507 14 6 0 -1.258126 8.319255 4.395880 15 6 0 -1.262486 7.089576 3.487097 16 6 0 -1.427895 7.895381 5.824324 17 6 0 -2.170512 7.374893 8.072304 18 6 0 -0.877197 7.027852 7.795478 19 6 0 2.820719 4.525124 11.313058 20 6 0 0.069103 6.385312 8.712487 21 6 0 -0.209337 6.270784 10.078601 22 6 0 0.686395 5.659869 10.934077 23 6 0 1.889802 5.153183 10.432549 24 6 0 2.181332 5.264773 9.070364 25 6 0 1.275675 5.875431 8.223200 26 6 0 0.192757 9.629655 2.811896 27 6 0 1.221344 9.171612 1.995018 28 6 0 1.317717 9.627943 0.693636 29 6 0 0.424072 10.533382 0.153379 30 6 0 -0.604300 11.000344 0.960173 31 6 0 -0.697946 10.542401 2.259034 32 1 0 4.028975 12.289473 4.960322 33 1 0 0.037478 12.824259 3.946775 34 1 0 0.991858 7.854077 5.328297 35 1 0 -2.085134 8.975069 4.125303 36 1 0 -2.727336 7.232276 8.982037 37 1 0 -1.127515 6.672617 10.482532 38 1 0 0.464541 5.578008 11.988024 39 1 0 3.110613 4.872192 8.683949 40 1 0 1.494846 5.956597 7.169151 41 1 0 1.937689 8.464736 2.381715 42 1 0 0.534565 10.864820 -0.868154 43 1 0 -1.328849 11.713555 0.596321 44 1 0 -0.907573 10.831523 5.209433 45 1 0 0.199118 9.921048 6.243299 46 1 0 -0.412062 6.452171 3.721674 47 1 0 -2.178012 6.518104 3.627610 48 1 0 -1.197650 7.387399 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849522 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647040 4.215472 4.784555 0.000000 5 N 5.382573 3.401942 5.619259 3.012819 0.000000 6 N 6.201936 4.665528 5.724668 3.113834 1.348680 7 N 7.487667 4.498768 5.767246 4.819052 2.185702 8 N 2.551101 5.225483 7.390726 2.793671 4.523565 9 N 9.328373 12.568341 13.214619 9.002575 10.430068 10 C 7.364346 5.126757 5.782083 4.237967 2.077026 11 C 6.296990 3.287914 5.641461 4.141660 1.342573 12 C 3.966812 2.903795 5.893332 2.414964 1.442444 13 C 3.993440 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066397 5.789336 2.437352 3.822669 15 C 3.752991 3.991135 5.463739 2.909571 5.033114 16 C 1.731165 4.206407 7.104379 2.955944 4.301180 17 C 1.711870 6.243459 9.474302 4.990831 5.951726 18 C 2.538386 6.275025 8.760664 4.097467 5.467114 19 C 8.171587 11.458507 12.308199 7.974234 9.425915 20 C 3.975442 7.546965 9.488459 4.771017 6.242616 21 C 4.688199 8.631944 10.857577 6.108119 7.266945 22 C 6.059625 9.846565 11.669363 6.984859 8.201065 23 C 6.749035 10.107815 11.256585 6.767030 8.246091 24 C 6.283985 9.205582 9.944417 5.592145 7.362192 25 C 4.971893 7.896577 8.988462 4.458920 6.311369 26 C 5.204102 2.363733 3.615437 2.349629 2.869895 27 C 6.352216 3.613479 2.343369 2.640426 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603002 29 C 7.740919 3.611721 2.347430 4.930908 4.929597 30 C 6.833819 2.344127 3.602726 4.781191 4.368389 31 C 5.531197 1.355778 4.055056 3.669359 3.334903 32 H 8.283830 6.172162 6.164117 4.913743 3.115231 33 H 6.208929 2.657555 5.894028 4.682671 2.125882 34 H 4.138768 4.753322 5.717092 0.972596 3.451266 35 H 2.844880 2.359778 6.090106 3.348665 4.011370 36 H 2.442370 7.132750 10.547835 6.047855 6.851370 37 H 4.410476 8.649311 11.383053 6.625177 7.512017 38 H 6.753047 10.704996 12.721835 8.011618 9.059185 39 H 7.106782 9.642684 9.787611 5.758669 7.680109 40 H 4.915167 7.283361 7.967011 3.581851 5.776779 41 H 6.501281 4.497506 2.583729 2.248395 3.931251 42 H 8.764866 4.498131 2.587612 5.970603 5.889397 43 H 7.269882 2.557583 4.499277 5.745250 5.020597 44 H 3.696794 2.323795 6.411200 3.345480 2.051443 45 H 3.624910 3.890335 6.706620 2.569251 2.057722 46 H 4.223813 4.805378 5.409647 2.567367 5.213725 47 H 3.538367 4.576946 6.401335 3.903328 5.931490 48 H 4.648450 3.724848 4.678743 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688066 0.000000 9 N 9.806993 12.012272 7.606815 0.000000 10 C 1.318931 1.355931 6.152073 10.862995 0.000000 11 C 2.201372 1.318656 5.760555 11.720566 2.082946 12 C 2.440303 3.587314 3.289172 9.910117 3.468032 13 C 3.198331 4.419678 2.953899 9.960681 4.224037 14 C 4.643584 5.818272 2.463262 10.008182 5.715104 15 C 5.691055 6.889047 3.133078 10.287421 6.726729 16 C 4.971767 6.463462 1.301534 8.865645 6.189094 17 C 6.463424 8.097421 2.300813 7.744382 7.715930 18 C 5.740817 7.617389 1.376348 6.843738 7.045092 19 C 8.882437 11.095686 6.465059 1.159412 9.992835 20 C 6.220458 8.289009 2.455741 5.377783 7.515789 21 C 7.228890 9.254497 3.729599 4.819513 8.482092 22 C 7.971711 10.079751 4.867794 3.501345 9.180845 23 C 7.830750 10.036710 5.070825 2.586423 9.011694 24 C 6.911029 9.155740 4.228669 3.501573 8.108672 25 C 6.047410 8.245453 2.849239 4.820629 7.316366 26 C 3.621386 4.165716 4.409970 11.310403 4.258633 27 C 4.000803 4.543346 5.167451 11.524432 4.470042 28 C 4.963130 4.962412 6.510138 12.848769 5.124649 29 C 5.550526 5.068372 7.178637 13.908673 5.572953 30 C 5.280202 4.722978 6.658395 13.740036 5.398853 31 C 4.366506 4.258742 5.336329 12.503071 4.762004 32 H 2.094528 2.144695 6.882992 10.891826 1.077439 33 H 3.224364 2.146997 6.088936 12.467860 3.140531 34 H 3.497295 5.417264 1.961383 8.143440 4.744551 35 H 5.063419 5.866766 3.314895 10.914416 6.005935 36 H 7.350988 8.954487 3.340553 7.705682 8.581908 37 H 7.624651 9.511730 4.075887 5.620154 8.857796 38 H 8.841263 10.899395 5.825715 3.483151 10.018235 39 H 7.088820 9.347471 4.861801 3.484094 8.221136 40 H 5.505202 7.690856 2.492033 5.632002 6.768497 41 H 3.954517 4.918835 4.919460 10.749410 4.542471 42 H 6.461891 5.754199 8.247111 14.916525 6.338741 43 H 6.035463 5.191760 7.413522 14.629845 6.057330 44 H 3.283753 3.899734 3.763657 10.633805 4.107080 45 H 2.618410 4.195357 2.695686 8.930930 3.814469 46 H 5.622661 7.074701 2.924622 9.531918 6.711134 47 H 6.651966 7.841418 3.442830 10.486300 7.718243 48 H 5.879935 6.795552 4.132803 11.228133 6.761136 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477764 17 C 7.054188 4.644487 4.772227 3.903890 4.682952 18 C 6.703038 4.263518 4.238401 3.656515 4.326015 19 C 10.730383 8.835985 8.881197 8.881428 9.192097 20 C 7.544421 5.242693 5.249833 4.912715 5.438182 21 C 8.531302 6.309955 6.508859 6.131029 6.725138 22 C 9.485411 7.381119 7.567840 7.321306 7.829413 23 C 9.563994 7.548647 7.585054 7.508318 7.869297 24 C 8.698389 6.686833 6.541437 6.558241 6.809013 25 C 7.652592 5.486665 5.287247 5.200077 5.508819 26 C 3.289613 2.527682 1.516853 2.516191 3.004269 27 C 4.022638 3.635847 2.525830 3.555056 3.567995 28 C 4.603156 4.771013 3.793503 4.696194 4.572109 29 C 4.614857 5.106159 4.334261 5.072570 5.081137 30 C 3.982043 4.384018 3.832055 4.406792 4.702411 31 C 3.266229 3.081930 2.546905 3.134054 3.707944 32 H 3.123146 4.454084 5.119000 6.635862 7.563656 33 H 1.077243 2.824372 3.702328 4.709070 5.898118 34 H 4.704608 2.636452 1.919521 2.479561 3.009410 35 H 4.634450 2.753588 2.157482 1.089609 2.153867 36 H 7.918805 5.584684 5.821971 4.936896 5.688631 37 H 8.707513 6.489432 6.815449 6.306807 7.009150 38 H 10.311709 8.253881 8.534793 8.253645 8.805295 39 H 9.001805 7.131091 6.870065 7.025359 7.144793 40 H 7.110129 4.979978 4.552477 4.566403 4.737514 41 H 4.531172 3.894718 2.722396 3.780378 3.654320 42 H 5.438243 6.153162 5.413612 6.115856 6.037389 43 H 4.437425 5.042187 4.676268 5.095383 5.453638 44 H 2.639263 1.086292 2.183254 2.663878 4.134558 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183623 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586474 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708429 1.398897 22 C 5.964672 4.392376 3.763907 2.446755 2.417184 23 C 6.305751 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938347 3.753449 2.446543 2.417684 25 C 4.140543 3.761297 2.479088 3.709139 1.398283 26 C 3.835224 6.192001 5.722786 10.258274 6.734837 27 C 4.828127 7.187926 6.530308 10.534406 7.363119 28 C 6.071582 8.466918 7.874915 11.877285 8.739317 29 C 6.522917 8.911637 8.507862 12.898896 9.517921 30 C 5.829157 8.135067 7.910536 12.682329 9.047120 31 C 4.500093 6.782010 6.560214 11.426460 7.714714 32 H 7.059176 8.501244 7.732612 10.104566 8.038560 33 H 5.474152 7.182673 7.017655 11.440463 8.010808 34 H 2.470416 4.214235 3.203592 7.088302 3.802827 35 H 2.117631 4.259891 4.326772 9.774110 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718498 2.721968 4.570564 2.155806 38 H 6.851476 5.050264 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619402 2.667716 3.397224 40 H 3.756309 4.032629 2.677025 4.580286 2.144395 41 H 4.847976 7.102666 6.268736 9.801488 6.920570 42 H 7.580111 9.971400 9.579871 13.921213 10.586375 43 H 6.474587 8.684624 8.601609 13.555106 9.809006 44 H 3.044627 4.662546 4.599616 9.535464 5.744047 45 H 2.631737 3.929797 3.455184 7.854378 4.314536 46 H 2.745161 4.782420 4.140488 8.473104 5.014400 47 H 2.699096 4.526527 4.395804 9.382185 5.560858 48 H 3.427877 5.713628 5.374977 10.150536 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015529 9.053878 8.999618 7.885116 6.674513 27 C 8.706662 9.619006 9.369446 8.139133 7.046844 28 C 10.083649 11.000491 10.732995 9.484337 8.412933 29 C 10.820397 11.833993 11.694282 10.505180 9.356481 30 C 10.279615 11.387069 11.407706 10.316575 9.085737 31 C 8.923625 10.050468 10.126523 9.085033 7.826051 32 H 8.965751 9.529441 9.243807 8.345816 7.704997 33 H 8.978209 10.028557 10.214782 9.380463 8.252705 34 H 5.149279 6.027655 5.844186 4.703446 3.517962 35 H 6.802466 8.064201 8.377845 7.511502 6.139671 36 H 2.909852 4.235148 5.267312 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286447 9.087129 8.705435 7.418702 6.423839 42 H 11.894958 12.899893 12.734416 11.525906 10.396921 43 H 10.990483 12.148149 12.253554 11.212384 9.951709 44 H 6.707956 7.877709 8.206692 7.445591 6.197759 45 H 5.310444 6.355981 6.568163 5.796755 4.630983 46 H 6.362745 7.338467 7.212613 6.061690 4.841985 47 H 6.749233 7.894673 8.044707 7.085075 5.784499 48 H 7.780706 8.868329 8.852738 7.736707 6.467165 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138768 5.137789 5.713079 6.259862 6.255421 33 H 3.393753 4.307288 4.736914 4.448306 3.557856 34 H 3.181747 3.591561 4.973215 5.854983 5.614912 35 H 2.709670 3.938216 4.876677 4.949811 4.038893 36 H 7.234986 8.256606 9.528865 9.938505 9.113503 37 H 8.326215 9.154234 10.513591 11.135723 10.472741 38 H 10.034492 10.646450 12.028843 12.830283 12.335220 39 H 8.101133 8.172891 9.469781 10.584763 10.536203 40 H 5.845721 6.097767 7.445968 8.444795 8.270261 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197625 5.176189 5.236969 4.263412 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360045 3.611746 4.716638 5.485265 5.324352 47 H 3.995959 4.611083 5.522629 5.913001 5.448144 48 H 2.664146 3.038890 3.795302 4.214919 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717779 0.000000 33 H 2.931926 4.152748 0.000000 34 H 4.416209 5.388156 5.246156 0.000000 35 H 2.804244 7.004631 4.399275 3.488797 0.000000 36 H 7.763642 9.348645 8.016753 5.250606 5.199771 37 H 9.098664 9.414524 9.050747 5.696818 6.828813 38 H 10.984071 10.350727 10.832922 7.057656 8.936624 39 H 9.377416 8.350141 9.752966 4.963987 8.038075 40 H 7.067332 7.169801 7.724791 2.691128 5.585019 41 H 3.358320 5.064712 5.006561 3.154337 4.414028 42 H 3.376735 6.943463 5.222073 6.904325 5.947150 43 H 2.129379 6.934152 3.784978 6.532446 4.530451 44 H 2.971933 5.153366 2.541342 3.533717 2.451206 45 H 4.131001 4.682229 3.705236 2.395420 3.255548 46 H 4.353278 7.438491 6.391890 2.552953 3.054030 47 H 4.500952 8.579715 6.691626 3.837348 2.508586 48 H 3.199573 7.595345 5.774856 3.652634 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263654 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304007 4.943497 4.291477 0.000000 40 H 4.768725 4.285786 4.942307 2.466020 0.000000 41 H 8.175920 8.844795 10.138270 7.348488 5.422768 42 H 10.993709 12.213728 13.900957 11.566776 9.466312 43 H 9.610300 11.099043 13.062621 11.485765 9.182478 44 H 5.522559 6.719408 8.685126 7.983214 5.777284 45 H 4.826419 5.503032 7.206546 6.318586 4.272352 46 H 5.800041 6.802181 8.358536 6.287269 3.970766 47 H 5.429704 6.936669 8.818355 7.499677 5.133000 48 H 6.718220 8.072422 9.857027 7.990481 5.625079 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715533 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371533 6.436932 6.187931 4.651631 4.331886 47 H 4.720236 6.816444 6.074743 4.766735 4.906384 48 H 3.315819 5.104014 4.705298 4.427656 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469168478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070648270 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000008 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000062 0.000005674 0.000002239 2 9 0.000002980 0.000004272 0.000001953 3 9 -0.000002700 -0.000002438 -0.000001321 4 8 -0.000001010 -0.000001331 -0.000000685 5 7 0.000004846 -0.000001161 0.000000100 6 7 0.000004529 -0.000003741 -0.000000912 7 7 0.000007427 -0.000003021 -0.000000308 8 7 -0.000001461 0.000001270 0.000000328 9 7 -0.000003637 -0.000007456 -0.000003318 10 6 0.000006216 -0.000004753 -0.000001027 11 6 0.000006316 -0.000001102 0.000000457 12 6 0.000003177 0.000000621 0.000000598 13 6 0.000000082 0.000000803 0.000000216 14 6 -0.000001061 0.000003234 0.000001021 15 6 -0.000004056 0.000003399 0.000000811 16 6 -0.000000853 0.000003164 0.000001114 17 6 -0.000000254 0.000004010 0.000001495 18 6 -0.000001041 0.000001686 0.000000617 19 6 -0.000003124 -0.000005945 -0.000002584 20 6 -0.000001617 -0.000000270 -0.000000231 21 6 -0.000000900 0.000000003 -0.000000291 22 6 -0.000001600 -0.000001805 -0.000000884 23 6 -0.000002582 -0.000004040 -0.000001848 24 6 -0.000003398 -0.000004179 -0.000002185 25 6 -0.000003066 -0.000002272 -0.000001255 26 6 0.000000274 0.000000810 0.000000255 27 6 -0.000001369 -0.000000830 -0.000000360 28 6 -0.000001303 -0.000000835 -0.000000312 29 6 -0.000000038 0.000001049 0.000000282 30 6 0.000001245 0.000002805 0.000001318 31 6 0.000001380 0.000002600 0.000001328 32 1 0.000006632 -0.000006699 -0.000001785 33 1 0.000006870 0.000000932 0.000001199 34 1 -0.000001342 -0.000001217 -0.000000570 35 1 -0.000000110 0.000004748 0.000001835 36 1 0.000000121 0.000004869 0.000001866 37 1 0.000000199 0.000001502 0.000000622 38 1 -0.000000793 -0.000001735 -0.000000702 39 1 -0.000004403 -0.000005837 -0.000002791 40 1 -0.000003486 -0.000002517 -0.000001383 41 1 -0.000002328 -0.000002237 -0.000001191 42 1 -0.000000179 0.000001074 0.000000328 43 1 0.000002422 0.000004173 0.000001884 44 1 0.000004083 0.000002344 0.000001407 45 1 0.000003144 0.000000073 0.000000414 46 1 -0.000005046 0.000001769 0.000000068 47 1 -0.000005008 0.000005039 0.000001342 48 1 -0.000004243 0.000003501 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007456 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000050 Search for a local minimum. Step number 113 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 18 19 113 DE= 3.91D-11 DEPred=-6.68D-12 R=-5.85D+00 Trust test=-5.85D+00 RLast= 6.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00181 0.00238 0.00319 0.00373 0.00696 Eigenvalues --- 0.00894 0.01147 0.01374 0.01688 0.01764 Eigenvalues --- 0.01803 0.01890 0.01962 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02230 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02332 0.02562 Eigenvalues --- 0.02595 0.02672 0.03588 0.03912 0.04723 Eigenvalues --- 0.04877 0.04980 0.05446 0.05457 0.05596 Eigenvalues --- 0.05698 0.05966 0.05988 0.06581 0.06964 Eigenvalues --- 0.07588 0.08415 0.08477 0.09620 0.12783 Eigenvalues --- 0.14833 0.15586 0.15891 0.15906 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16034 0.16085 0.16197 0.16550 0.17178 Eigenvalues --- 0.19208 0.19595 0.21185 0.22057 0.22246 Eigenvalues --- 0.22899 0.22946 0.23146 0.23634 0.24106 Eigenvalues --- 0.24303 0.24661 0.24959 0.25002 0.25037 Eigenvalues --- 0.25323 0.25672 0.25871 0.26622 0.26734 Eigenvalues --- 0.29515 0.30064 0.30510 0.31149 0.32559 Eigenvalues --- 0.33767 0.34749 0.34955 0.34988 0.35057 Eigenvalues --- 0.35097 0.35218 0.35451 0.35856 0.35951 Eigenvalues --- 0.35988 0.36015 0.36051 0.36072 0.36180 Eigenvalues --- 0.36423 0.36496 0.36731 0.37525 0.38971 Eigenvalues --- 0.39340 0.40646 0.41797 0.42560 0.42961 Eigenvalues --- 0.43294 0.43968 0.46144 0.46220 0.47088 Eigenvalues --- 0.47157 0.47373 0.47630 0.48059 0.48376 Eigenvalues --- 0.48844 0.49688 0.50878 0.52302 0.52917 Eigenvalues --- 0.53634 0.53709 0.54611 0.55824 0.60384 Eigenvalues --- 0.63685 0.68680 1.29353 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-5.00848726D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.81074770D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85429 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 0.000306 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-2.843214D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103172 6.706956 2 9 0 -1.697962 11.030864 3.033327 3 9 0 2.321133 9.169676 -0.074246 4 8 0 1.177306 8.315292 4.492333 5 7 0 1.079658 11.286658 4.980765 6 7 0 2.365464 11.070301 5.325481 7 7 0 2.158589 13.025051 4.211875 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577047 4.015037 12.028610 10 6 0 2.968320 12.140071 4.844091 11 6 0 0.977265 12.448358 4.315580 12 6 0 0.046926 10.313796 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262516 7.089590 3.487090 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170533 7.374846 8.072288 18 6 0 -0.877206 7.027838 7.795475 19 6 0 2.820727 4.525174 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209381 6.270718 10.078591 22 6 0 0.686354 5.659819 10.934074 23 6 0 1.889806 5.153215 10.432567 24 6 0 2.181374 5.264871 9.070395 25 6 0 1.275711 5.875512 8.223225 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995007 28 6 0 1.317697 9.627940 0.693627 29 6 0 0.424061 10.533396 0.153384 30 6 0 -0.604298 11.000367 0.960189 31 6 0 -0.697940 10.542416 2.259048 32 1 0 4.029017 12.289416 4.960245 33 1 0 0.037497 12.824271 3.946830 34 1 0 0.991856 7.854058 5.328285 35 1 0 -2.085134 8.975089 4.125316 36 1 0 -2.727365 7.232210 8.982013 37 1 0 -1.127595 6.672485 10.482507 38 1 0 0.464470 5.577907 11.988010 39 1 0 3.110688 4.872354 8.683997 40 1 0 1.494914 5.956727 7.169186 41 1 0 1.937666 8.464712 2.381692 42 1 0 0.534550 10.864839 -0.868149 43 1 0 -1.328840 11.713590 0.596348 44 1 0 -0.907542 10.831517 5.209453 45 1 0 0.199155 9.921028 6.243299 46 1 0 -0.412096 6.452174 3.721654 47 1 0 -2.178047 6.518127 3.627609 48 1 0 -1.197688 7.387420 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382623 3.401929 5.619254 3.012825 0.000000 6 N 6.201995 4.665507 5.724631 3.113829 1.348680 7 N 7.487714 4.498749 5.767250 4.819066 2.185702 8 N 2.551101 5.225474 7.390731 2.793670 4.523552 9 N 9.328374 12.568320 13.214641 9.002578 10.430030 10 C 7.364402 5.126733 5.782053 4.237971 2.077026 11 C 6.297032 3.287902 5.641481 4.141677 1.342573 12 C 3.966858 2.903793 5.893331 2.414966 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066397 5.789334 2.437350 3.822668 15 C 3.752963 3.991135 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301187 17 C 1.711870 6.243470 9.474307 4.990845 5.951766 18 C 2.538386 6.275023 8.760671 4.097475 5.467125 19 C 8.171589 11.458487 12.308220 7.974238 9.425882 20 C 3.975443 7.546956 9.488471 4.771024 6.242611 21 C 4.688197 8.631953 10.857604 6.108147 7.266987 22 C 6.059623 9.846568 11.669392 6.984883 8.201091 23 C 6.749036 10.107798 11.256603 6.767035 8.246066 24 C 6.283988 9.205548 9.944421 5.592126 7.362117 25 C 4.971897 7.896545 8.988462 4.458897 6.311298 26 C 5.204115 2.363733 3.615437 2.349629 2.869889 27 C 6.352222 3.613478 2.343370 2.640425 3.661734 28 C 7.503058 4.066521 1.344068 4.021557 4.602995 29 C 7.740925 3.611721 2.347431 4.930907 4.929587 30 C 6.833829 2.344127 3.602726 4.781191 4.368376 31 C 5.531210 1.355778 4.055056 3.669358 3.334891 32 H 8.283891 6.172136 6.164069 4.913742 3.115231 33 H 6.208961 2.657558 5.894075 4.682695 2.125883 34 H 4.138782 4.753320 5.717095 0.972596 3.451263 35 H 2.844880 2.359778 6.090105 3.348664 4.011366 36 H 2.442369 7.132763 10.547841 6.047871 6.851420 37 H 4.410473 8.649340 11.383090 6.625222 7.512106 38 H 6.753044 10.705008 12.721872 8.011653 9.059237 39 H 7.106786 9.642636 9.787604 5.758631 7.679994 40 H 4.915174 7.283313 7.966993 3.581793 5.776659 41 H 6.501285 4.497505 2.583729 2.248395 3.931251 42 H 8.764870 4.498131 2.587613 5.970602 5.889386 43 H 7.269893 2.557584 4.499278 5.745250 5.020583 44 H 3.696838 2.323796 6.411204 3.345480 2.051442 45 H 3.624970 3.890336 6.706616 2.569251 2.057723 46 H 4.223789 4.805376 5.409641 2.567363 5.213725 47 H 3.538321 4.576948 6.401333 3.903325 5.931490 48 H 4.648423 3.724847 4.678743 3.271839 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688056 0.000000 9 N 9.806968 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862967 0.000000 11 C 2.201372 1.318656 5.760540 11.720521 2.082946 12 C 2.440303 3.587315 3.289154 9.910081 3.468032 13 C 3.198321 4.419682 2.953893 9.960674 4.224032 14 C 4.643578 5.818272 2.463265 10.008189 5.715100 15 C 5.691045 6.889047 3.133097 10.287459 6.726722 16 C 4.971778 6.463468 1.301534 8.865647 6.189104 17 C 6.463482 8.097462 2.300813 7.744383 7.715985 18 C 5.740844 7.617401 1.376349 6.843739 7.045117 19 C 8.882417 11.095652 6.465062 1.159412 9.992813 20 C 6.220470 8.289007 2.455742 5.377784 7.515801 21 C 7.228961 9.254547 3.729603 4.819513 8.482163 22 C 7.971765 10.079785 4.867798 3.501345 9.180900 23 C 7.830739 10.036685 5.070828 2.586423 9.011682 24 C 6.910954 9.155661 4.228669 3.501574 8.108595 25 C 6.047339 8.245381 2.849237 4.820629 7.316295 26 C 3.621360 4.165714 4.409968 11.310401 4.258613 27 C 4.000771 4.543351 5.167453 11.524441 4.470019 28 C 4.963093 4.962412 6.510140 12.848781 5.124617 29 C 5.550487 5.068361 7.178638 13.908677 5.572916 30 C 5.280167 4.722960 6.658393 13.740030 5.398816 31 C 4.366477 4.258728 5.336324 12.503061 4.761975 32 H 2.094528 2.144695 6.882990 10.891805 1.077439 33 H 3.224364 2.146997 6.088919 12.467806 3.140531 34 H 3.497288 5.417268 1.961384 8.143442 4.744550 35 H 5.063412 5.866760 3.314893 10.914415 6.005926 36 H 7.351060 8.954538 3.340553 7.705684 8.581977 37 H 7.624774 9.511831 4.075894 5.620153 8.857921 38 H 8.841350 10.899461 5.825720 3.483152 10.018326 39 H 7.088691 9.347343 4.861799 3.484095 8.221001 40 H 5.505065 7.690731 2.492030 5.632001 6.768362 41 H 3.954491 4.918848 4.919464 10.749427 4.542457 42 H 6.461851 5.754186 8.247112 14.916533 6.338701 43 H 6.035429 5.191736 7.413518 14.629835 6.057292 44 H 3.283755 3.899731 3.763633 10.633759 4.107080 45 H 2.618418 4.195357 2.695667 8.930885 3.814474 46 H 5.622651 7.074704 2.924648 9.531968 6.711129 47 H 6.651959 7.841418 3.442850 10.486343 7.718237 48 H 5.879920 6.795551 4.132820 11.228174 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644518 4.772241 3.903889 4.682937 18 C 6.703042 4.263521 4.238405 3.656517 4.326021 19 C 10.730343 8.835952 8.881191 8.881435 9.192132 20 C 7.544410 5.242682 5.249833 4.912719 5.438199 21 C 8.531334 6.309980 6.508879 6.131035 6.725142 22 C 9.485429 7.381130 7.567854 7.321313 7.829426 23 C 9.563962 7.548619 7.585049 7.508324 7.869328 24 C 8.698312 6.686768 6.541412 6.558245 6.809058 25 C 7.652520 5.486601 5.287220 5.200080 5.508862 26 C 3.289623 2.527681 1.516853 2.516190 3.004267 27 C 4.022656 3.635846 2.525830 3.555054 3.567992 28 C 4.603172 4.771012 3.793503 4.696193 4.572107 29 C 4.614866 5.106157 4.334260 5.072569 5.081136 30 C 3.982043 4.384016 3.832055 4.406792 4.702410 31 C 3.266229 3.081928 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824373 3.702345 4.709077 5.898133 34 H 4.704612 2.636445 1.919520 2.479564 3.009420 35 H 4.634446 2.753589 2.157481 1.089609 2.153866 36 H 7.918844 5.584721 5.821987 4.936894 5.688612 37 H 8.707591 6.489495 6.815487 6.306815 7.009140 38 H 10.311753 8.253912 8.534818 8.253653 8.805300 39 H 9.001689 7.130998 6.870024 7.025361 7.144851 40 H 7.110014 4.979876 4.552425 4.566404 4.737576 41 H 4.531195 3.894718 2.722396 3.780376 3.654317 42 H 5.438250 6.153160 5.413612 6.115856 6.037388 43 H 4.437419 5.042185 4.676268 5.095383 5.453638 44 H 2.639257 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157230 2.846452 4.213101 46 H 6.183631 4.175021 2.772077 2.157864 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258272 6.734839 27 C 4.828128 7.187934 6.530314 10.534416 7.363126 28 C 6.071583 8.466924 7.874921 11.877297 8.739325 29 C 6.522917 8.911643 8.507867 12.898901 9.517925 30 C 5.829158 8.135075 7.910538 12.682325 9.047119 31 C 4.500093 6.782019 6.560215 11.426451 7.714712 32 H 7.059188 8.501307 7.732643 10.104553 8.038579 33 H 5.474153 7.182689 7.017648 11.440415 8.010787 34 H 2.470421 4.214249 3.203601 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268744 9.801505 6.920582 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684631 8.601609 13.555098 9.809003 44 H 3.044626 4.662568 4.599609 9.535422 5.744026 45 H 2.631749 3.929842 3.455192 7.854336 4.314523 46 H 2.745163 4.782409 4.140500 8.473151 5.014426 47 H 2.699093 4.526499 4.395806 9.382225 5.560874 48 H 3.427876 5.713615 5.374983 10.150574 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999617 7.885097 6.674493 27 C 8.706687 9.619030 9.369456 8.139125 7.046833 28 C 10.083673 11.000515 10.733006 9.484332 8.412926 29 C 10.820416 11.834011 11.694287 10.505170 9.356469 30 C 10.279630 11.387081 11.407703 10.316556 9.085718 31 C 8.923640 10.050478 10.126516 9.085009 7.826027 32 H 8.965836 9.529512 9.243803 8.345739 7.704927 33 H 8.978224 10.028558 10.214741 9.380387 8.252635 34 H 5.149305 6.027676 5.844190 4.703428 3.517939 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705451 7.418701 6.423834 42 H 11.894978 12.899912 12.734423 11.525898 10.396912 43 H 10.990495 12.148158 12.253547 11.212362 9.951688 44 H 6.707967 7.877706 8.206655 7.445524 6.197694 45 H 5.310474 6.355992 6.568128 5.796677 4.630905 46 H 6.362757 7.338489 7.212656 6.061750 4.842042 47 H 6.749225 7.894677 8.044741 7.085134 5.784556 48 H 7.780713 8.868345 8.852771 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138741 5.137755 5.713032 6.259811 6.255374 33 H 3.393784 4.307328 4.736958 4.448345 3.557886 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234997 8.256614 9.528872 9.938511 9.113511 37 H 8.326251 9.154272 10.513627 11.135756 10.472772 38 H 10.034518 10.646482 12.028876 12.830311 12.335241 39 H 8.101099 8.172869 9.469764 10.584740 10.536170 40 H 5.845681 6.097736 7.445943 8.444767 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360041 3.611740 4.716632 5.485260 5.324349 47 H 3.995958 4.611081 5.522628 5.913002 5.448146 48 H 2.664146 3.038890 3.795302 4.214919 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717744 0.000000 33 H 2.931951 4.152748 0.000000 34 H 4.416208 5.388154 5.246164 0.000000 35 H 2.804243 7.004622 4.399276 3.488799 0.000000 36 H 7.763652 9.348725 8.016775 5.250622 5.199769 37 H 9.098696 9.414667 9.050801 5.696858 6.828818 38 H 10.984091 10.350838 10.832944 7.057686 8.936626 39 H 9.377378 8.349999 9.752859 4.963951 8.038071 40 H 7.067291 7.169662 7.724688 2.691068 5.585016 41 H 3.358320 5.064686 5.006601 3.154340 4.414026 42 H 3.376735 6.943407 5.222112 6.904326 5.947149 43 H 2.129379 6.934104 3.784999 6.532446 4.530451 44 H 2.971936 5.153367 2.541335 3.533708 2.451205 45 H 4.131000 4.682236 3.705230 2.395410 3.255554 46 H 4.353275 7.438481 6.391906 2.552965 3.054030 47 H 4.500954 8.579706 6.691636 3.837356 2.508587 48 H 3.199573 7.595327 5.774876 3.652646 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844835 10.138308 7.348473 5.422740 42 H 10.993715 12.213761 13.900985 11.566756 9.466288 43 H 9.610308 11.099072 13.062639 11.485730 9.182443 44 H 5.522588 6.719455 8.685141 7.983123 5.777190 45 H 4.826470 5.503107 7.206580 6.318476 4.272229 46 H 5.800027 6.802178 8.358550 6.287344 3.970848 47 H 5.429670 6.936636 8.818346 7.499757 5.133087 48 H 6.718201 8.072416 9.857036 7.990539 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478313 7.181640 6.118505 1.767090 0.000000 46 H 3.371526 6.436927 6.187928 4.651629 4.331890 47 H 4.720232 6.816445 6.074746 4.766734 4.906390 48 H 3.315819 5.104014 4.705297 4.427656 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468704432 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070184223 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000000 -0.000021 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000099 0.000005714 0.000002223 2 9 0.000002851 0.000004334 0.000002042 3 9 -0.000002769 -0.000002405 -0.000001255 4 8 -0.000001045 -0.000001351 -0.000000526 5 7 0.000004622 -0.000001249 0.000000159 6 7 0.000004660 -0.000003742 -0.000000854 7 7 0.000007373 -0.000003074 -0.000000275 8 7 -0.000001487 0.000001265 0.000000354 9 7 -0.000003658 -0.000007462 -0.000003330 10 6 0.000006224 -0.000004725 -0.000001063 11 6 0.000006501 -0.000000934 0.000000301 12 6 0.000003115 0.000000541 0.000000594 13 6 0.000000298 0.000000945 0.000000360 14 6 -0.000001111 0.000003147 0.000001087 15 6 -0.000004039 0.000003392 0.000000837 16 6 -0.000000936 0.000003098 0.000001121 17 6 -0.000000198 0.000004069 0.000001581 18 6 -0.000001136 0.000001669 0.000000409 19 6 -0.000003228 -0.000005873 -0.000002703 20 6 -0.000001665 -0.000000206 -0.000000322 21 6 -0.000000826 -0.000000067 -0.000000068 22 6 -0.000001297 -0.000001891 -0.000000912 23 6 -0.000002746 -0.000003953 -0.000001836 24 6 -0.000003516 -0.000004219 -0.000002040 25 6 -0.000002833 -0.000002407 -0.000001243 26 6 0.000000142 0.000000828 0.000000355 27 6 -0.000001233 -0.000000878 -0.000000518 28 6 -0.000001434 -0.000000670 -0.000000536 29 6 -0.000000051 0.000001008 0.000000431 30 6 0.000001418 0.000002705 0.000001204 31 6 0.000001485 0.000002606 0.000001081 32 1 0.000006579 -0.000006687 -0.000001766 33 1 0.000006872 0.000000876 0.000001188 34 1 -0.000001337 -0.000001147 -0.000000708 35 1 -0.000000132 0.000004754 0.000001826 36 1 0.000000130 0.000004834 0.000001911 37 1 0.000000138 0.000001616 0.000000640 38 1 -0.000000777 -0.000001696 -0.000000781 39 1 -0.000004445 -0.000005853 -0.000002793 40 1 -0.000003528 -0.000002535 -0.000001405 41 1 -0.000002284 -0.000002263 -0.000001129 42 1 -0.000000181 0.000001040 0.000000423 43 1 0.000002416 0.000004161 0.000001906 44 1 0.000004099 0.000002342 0.000001437 45 1 0.000003167 0.000000031 0.000000375 46 1 -0.000005072 0.000001771 0.000000060 47 1 -0.000005003 0.000005052 0.000001339 48 1 -0.000004224 0.000003488 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000157 RMS 0.000000036 Search for a local minimum. Step number 114 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 18 19 114 DE= -1.00D-11 DEPred=-2.84D-11 R= 3.52D-01 Trust test= 3.52D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00220 0.00232 0.00307 0.00354 0.00697 Eigenvalues --- 0.00894 0.01146 0.01371 0.01689 0.01761 Eigenvalues --- 0.01802 0.01889 0.01962 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02305 0.02313 0.02318 0.02332 0.02552 Eigenvalues --- 0.02593 0.02673 0.03587 0.03908 0.04721 Eigenvalues --- 0.04870 0.04983 0.05446 0.05454 0.05594 Eigenvalues --- 0.05697 0.05958 0.05991 0.06573 0.06946 Eigenvalues --- 0.07573 0.08434 0.08482 0.09617 0.12782 Eigenvalues --- 0.14802 0.15566 0.15887 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16083 0.16197 0.16543 0.17183 Eigenvalues --- 0.19210 0.19579 0.21210 0.22058 0.22240 Eigenvalues --- 0.22884 0.22948 0.23163 0.23633 0.24104 Eigenvalues --- 0.24304 0.24665 0.24960 0.25003 0.25041 Eigenvalues --- 0.25328 0.25669 0.25874 0.26631 0.26715 Eigenvalues --- 0.29480 0.30061 0.30502 0.31141 0.32521 Eigenvalues --- 0.33771 0.34752 0.34953 0.34985 0.35057 Eigenvalues --- 0.35094 0.35221 0.35452 0.35857 0.35950 Eigenvalues --- 0.35988 0.36015 0.36051 0.36074 0.36176 Eigenvalues --- 0.36423 0.36496 0.36738 0.37510 0.38956 Eigenvalues --- 0.39357 0.40642 0.41779 0.42585 0.42960 Eigenvalues --- 0.43249 0.43976 0.46141 0.46220 0.47048 Eigenvalues --- 0.47162 0.47374 0.47630 0.48056 0.48373 Eigenvalues --- 0.48845 0.49645 0.50865 0.52290 0.52930 Eigenvalues --- 0.53624 0.53709 0.54611 0.55822 0.60380 Eigenvalues --- 0.63691 0.68687 1.29361 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.10499303D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.19795671D-03 Quartic linear search produced a step of -0.38145. Iteration 1 RMS(Cart)= 0.00001946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 0.00000 -0.00000 2.53992 R5 2.65515 0.00000 -0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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1.85428 -0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 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D100 0.00536 0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.396942D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103191 6.706962 2 9 0 -1.697969 11.030856 3.033317 3 9 0 2.321144 9.169680 -0.074239 4 8 0 1.177309 8.315303 4.492340 5 7 0 1.079647 11.286666 4.980769 6 7 0 2.365449 11.070318 5.325504 7 7 0 2.158580 13.025056 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015011 12.028597 10 6 0 2.968307 12.140086 4.844111 11 6 0 0.977258 12.448359 4.315571 12 6 0 0.046916 10.313801 5.240855 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262505 7.089584 3.487093 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170524 7.374866 8.072294 18 6 0 -0.877202 7.027844 7.795477 19 6 0 2.820724 4.525155 11.313074 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209365 6.270741 10.078595 22 6 0 0.686369 5.659836 10.934075 23 6 0 1.889804 5.153203 10.432560 24 6 0 2.181359 5.264836 9.070384 25 6 0 1.275699 5.875483 8.223216 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221334 9.171605 1.995010 28 6 0 1.317704 9.627941 0.693630 29 6 0 0.424064 10.533390 0.153381 30 6 0 -0.604300 11.000358 0.960182 31 6 0 -0.697942 10.542411 2.259042 32 1 0 4.029001 12.289438 4.960279 33 1 0 0.037492 12.824265 3.946805 34 1 0 0.991857 7.854066 5.328289 35 1 0 -2.085134 8.975081 4.125311 36 1 0 -2.727353 7.232238 8.982023 37 1 0 -1.127567 6.672531 10.482516 38 1 0 0.464495 5.577941 11.988014 39 1 0 3.110662 4.872296 8.683979 40 1 0 1.494891 5.956682 7.169173 41 1 0 1.937674 8.464721 2.381700 42 1 0 0.534554 10.864831 -0.868152 43 1 0 -1.328844 11.713577 0.596337 44 1 0 -0.907554 10.831520 5.209446 45 1 0 0.199141 9.921035 6.243299 46 1 0 -0.412083 6.452173 3.721662 47 1 0 -2.178034 6.518118 3.627609 48 1 0 -1.197673 7.387411 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382603 3.401934 5.619257 3.012822 0.000000 6 N 6.201970 4.665517 5.724649 3.113831 1.348680 7 N 7.487695 4.498756 5.767248 4.819059 2.185702 8 N 2.551101 5.225478 7.390729 2.793671 4.523557 9 N 9.328373 12.568328 13.214634 9.002578 10.430045 10 C 7.364379 5.126743 5.782068 4.237969 2.077026 11 C 6.297016 3.287906 5.641471 4.141668 1.342573 12 C 3.966839 2.903794 5.893332 2.414965 1.442444 13 C 3.993451 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752974 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301184 17 C 1.711870 6.243465 9.474305 4.990840 5.951749 18 C 2.538386 6.275024 8.760668 4.097472 5.467120 19 C 8.171588 11.458495 12.308213 7.974237 9.425894 20 C 3.975442 7.546959 9.488467 4.771022 6.242612 21 C 4.688198 8.631950 10.857595 6.108137 7.266972 22 C 6.059624 9.846567 11.669382 6.984875 8.201082 23 C 6.749036 10.107805 11.256597 6.767033 8.246075 24 C 6.283987 9.205561 9.944420 5.592133 7.362144 25 C 4.971896 7.896557 8.988462 4.458905 6.311323 26 C 5.204110 2.363733 3.615437 2.349629 2.869892 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929592 30 C 6.833825 2.344127 3.602726 4.781191 4.368382 31 C 5.531205 1.355778 4.055056 3.669359 3.334896 32 H 8.283866 6.172147 6.164093 4.913742 3.115231 33 H 6.208949 2.657555 5.894052 4.682683 2.125883 34 H 4.138776 4.753321 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011368 36 H 2.442369 7.132758 10.547839 6.047865 6.851399 37 H 4.410474 8.649330 11.383077 6.625206 7.512074 38 H 6.753045 10.705005 12.721859 8.011641 9.059219 39 H 7.106785 9.642654 9.787607 5.758645 7.680035 40 H 4.915172 7.283330 7.966999 3.581814 5.776701 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889392 43 H 7.269889 2.557583 4.499277 5.745250 5.020590 44 H 3.696820 2.323796 6.411203 3.345480 2.051443 45 H 3.624946 3.890336 6.706618 2.569250 2.057722 46 H 4.223798 4.805378 5.409644 2.567366 5.213725 47 H 3.538339 4.576947 6.401333 3.903326 5.931490 48 H 4.648434 3.724849 4.678741 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688060 0.000000 9 N 9.806976 12.012246 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862976 0.000000 11 C 2.201372 1.318656 5.760546 11.720538 2.082946 12 C 2.440303 3.587315 3.289161 9.910095 3.468032 13 C 3.198326 4.419679 2.953895 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889046 3.133090 10.287444 6.726725 16 C 4.971773 6.463465 1.301534 8.865646 6.189100 17 C 6.463457 8.097445 2.300813 7.744383 7.715962 18 C 5.740832 7.617396 1.376349 6.843739 7.045106 19 C 8.882423 11.095664 6.465061 1.159412 9.992819 20 C 6.220464 8.289007 2.455742 5.377784 7.515794 21 C 7.228934 9.254529 3.729602 4.819513 8.482136 22 C 7.971744 10.079773 4.867796 3.501345 9.180879 23 C 7.830741 10.036693 5.070827 2.586423 9.011685 24 C 6.910979 9.155688 4.228669 3.501574 8.108621 25 C 6.047363 8.245405 2.849238 4.820629 7.316318 26 C 3.621373 4.165714 4.409969 11.310403 4.258622 27 C 4.000787 4.543349 5.167453 11.524438 4.470030 28 C 4.963111 4.962412 6.510140 12.848777 5.124633 29 C 5.550506 5.068366 7.178638 13.908676 5.572934 30 C 5.280183 4.722968 6.658394 13.740033 5.398833 31 C 4.366491 4.258734 5.336327 12.503065 4.761988 32 H 2.094528 2.144695 6.882990 10.891810 1.077439 33 H 3.224364 2.146997 6.088926 12.467828 3.140531 34 H 3.497290 5.417265 1.961384 8.143442 4.744550 35 H 5.063415 5.866763 3.314894 10.914416 6.005930 36 H 7.351029 8.954517 3.340553 7.705683 8.581948 37 H 7.624727 9.511795 4.075892 5.620153 8.857875 38 H 8.841316 10.899438 5.825718 3.483151 10.018292 39 H 7.088736 9.347388 4.861800 3.484095 8.221047 40 H 5.505112 7.690774 2.492031 5.632001 6.768408 41 H 3.954504 4.918842 4.919462 10.749421 4.542464 42 H 6.461870 5.754192 8.247112 14.916531 6.338720 43 H 6.035445 5.191747 7.413520 14.629839 6.057310 44 H 3.283754 3.899733 3.763642 10.633777 4.107080 45 H 2.618414 4.195357 2.695674 8.930902 3.814471 46 H 5.622655 7.074702 2.924637 9.531949 6.711131 47 H 6.651962 7.841418 3.442842 10.486326 7.718239 48 H 5.879927 6.795551 4.132813 11.228158 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054207 4.644505 4.772236 3.903890 4.682943 18 C 6.703041 4.263520 4.238404 3.656516 4.326019 19 C 10.730358 8.835965 8.881194 8.881432 9.192118 20 C 7.544414 5.242686 5.249833 4.912717 5.438192 21 C 8.531324 6.309971 6.508873 6.131033 6.725140 22 C 9.485424 7.381127 7.567850 7.321310 7.829421 23 C 9.563974 7.548629 7.585052 7.508321 7.869316 24 C 8.698340 6.686792 6.541421 6.558244 6.809041 25 C 7.652545 5.486624 5.287230 5.200079 5.508845 26 C 3.289618 2.527682 1.516853 2.516190 3.004268 27 C 4.022647 3.635846 2.525830 3.555055 3.567993 28 C 4.603164 4.771013 3.793503 4.696193 4.572107 29 C 4.614862 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702337 4.709074 5.898126 34 H 4.704609 2.636448 1.919521 2.479563 3.009416 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918828 5.584706 5.821980 4.936895 5.688619 37 H 8.707565 6.489473 6.815474 6.306813 7.009143 38 H 10.311739 8.253902 8.534810 8.253650 8.805297 39 H 9.001730 7.131032 6.870039 7.025360 7.144829 40 H 7.110054 4.979912 4.552444 4.566404 4.737553 41 H 4.531184 3.894718 2.722396 3.780376 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183627 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534413 7.363124 28 C 6.071582 8.466922 7.874919 11.877293 8.739322 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426455 7.714713 32 H 7.059183 8.501281 7.732629 10.104555 8.038569 33 H 5.474153 7.182684 7.017652 11.440434 8.010796 34 H 2.470419 4.214244 3.203598 7.088304 3.802831 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268741 9.801500 6.920578 42 H 7.580111 9.971403 9.579874 13.921219 10.586378 43 H 6.474587 8.684628 8.601609 13.555101 9.809004 44 H 3.044626 4.662559 4.599612 9.535438 5.744034 45 H 2.631744 3.929824 3.455189 7.854352 4.314527 46 H 2.745161 4.782413 4.140495 8.473133 5.014415 47 H 2.699094 4.526511 4.395805 9.382209 5.560868 48 H 3.427876 5.713620 5.374980 10.150559 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885104 6.674500 27 C 8.706678 9.619022 9.369453 8.139128 7.046837 28 C 10.083665 11.000507 10.733002 9.484334 8.412928 29 C 10.820410 11.834005 11.694286 10.505174 9.356474 30 C 10.279625 11.387078 11.407704 10.316563 9.085725 31 C 8.923635 10.050475 10.126519 9.085018 7.826036 32 H 8.965803 9.529483 9.243802 8.345764 7.704949 33 H 8.978221 10.028560 10.214757 9.380415 8.252661 34 H 5.149296 6.027669 5.844189 4.703435 3.517947 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087148 8.705446 7.418702 6.423836 42 H 11.894971 12.899906 12.734421 11.525901 10.396915 43 H 10.990491 12.148155 12.253550 11.212370 9.951696 44 H 6.707964 7.877708 8.206669 7.445548 6.197717 45 H 5.310463 6.355989 6.568141 5.796705 4.630933 46 H 6.362751 7.338480 7.212639 6.061727 4.842020 47 H 6.749227 7.894675 8.044728 7.085112 5.784535 48 H 7.780710 8.868338 8.852758 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138754 5.137772 5.713055 6.259835 6.255396 33 H 3.393769 4.307309 4.736937 4.448326 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234993 8.256611 9.528869 9.938509 9.113507 37 H 8.326239 9.154259 10.513614 11.135745 10.472762 38 H 10.034510 10.646471 12.028864 12.830302 12.335234 39 H 8.101111 8.172877 9.469770 10.584748 10.536182 40 H 5.845695 6.097747 7.445952 8.444777 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360043 3.611743 4.716635 5.485262 5.324351 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038889 3.795301 4.214919 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388154 5.246159 0.000000 35 H 2.804243 7.004626 4.399275 3.488798 0.000000 36 H 7.763648 9.348691 8.016767 5.250616 5.199770 37 H 9.098685 9.414613 9.050785 5.696844 6.828816 38 H 10.984085 10.350795 10.832940 7.057676 8.936626 39 H 9.377392 8.350047 9.752897 4.963964 8.038072 40 H 7.067306 7.169709 7.724724 2.691089 5.585017 41 H 3.358320 5.064699 5.006582 3.154339 4.414027 42 H 3.376735 6.943434 5.222093 6.904326 5.947149 43 H 2.129379 6.934127 3.784988 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682232 3.705233 2.395413 3.255552 46 H 4.353277 7.438485 6.391898 2.552960 3.054030 47 H 4.500953 8.579710 6.691631 3.837353 2.508586 48 H 3.199573 7.595335 5.774867 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466018 0.000000 41 H 8.175925 8.844821 10.138295 7.348479 5.422749 42 H 10.993712 12.213750 13.900975 11.566763 9.466296 43 H 9.610305 11.099062 13.062634 11.485743 9.182455 44 H 5.522576 6.719439 8.685136 7.983156 5.777223 45 H 4.826449 5.503081 7.206569 6.318516 4.272272 46 H 5.800032 6.802178 8.358543 6.287315 3.970818 47 H 5.429684 6.936647 8.818348 7.499727 5.133056 48 H 6.718209 8.072418 9.857032 7.990517 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436930 6.187930 4.651631 4.331888 47 H 4.720233 6.816444 6.074745 4.766735 4.906388 48 H 3.315818 5.104014 4.705298 4.427656 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468865908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070345698 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 0.000008 -0.000009 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2554. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 3.03D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000170 0.000005679 0.000002220 2 9 0.000002895 0.000004290 0.000002014 3 9 -0.000002769 -0.000002411 -0.000001251 4 8 -0.000001055 -0.000001320 -0.000000649 5 7 0.000004721 -0.000001254 0.000000103 6 7 0.000004651 -0.000003744 -0.000000878 7 7 0.000007378 -0.000003144 -0.000000244 8 7 -0.000001423 0.000001283 0.000000234 9 7 -0.000003662 -0.000007431 -0.000003341 10 6 0.000006211 -0.000004668 -0.000001087 11 6 0.000006494 -0.000000852 0.000000390 12 6 0.000003159 0.000000584 0.000000616 13 6 0.000000223 0.000000706 0.000000335 14 6 -0.000001148 0.000003179 0.000001116 15 6 -0.000004042 0.000003410 0.000000826 16 6 -0.000000938 0.000003191 0.000001089 17 6 -0.000000350 0.000004045 0.000001522 18 6 -0.000001103 0.000001716 0.000000548 19 6 -0.000003162 -0.000005941 -0.000002617 20 6 -0.000001611 -0.000000266 -0.000000248 21 6 -0.000000892 -0.000000022 -0.000000109 22 6 -0.000001424 -0.000001878 -0.000000888 23 6 -0.000002663 -0.000003987 -0.000001884 24 6 -0.000003421 -0.000004210 -0.000002058 25 6 -0.000002906 -0.000002364 -0.000001285 26 6 0.000000175 0.000000839 0.000000355 27 6 -0.000001253 -0.000000871 -0.000000504 28 6 -0.000001307 -0.000000770 -0.000000467 29 6 -0.000000088 0.000001039 0.000000398 30 6 0.000001356 0.000002755 0.000001218 31 6 0.000001400 0.000002671 0.000001171 32 1 0.000006578 -0.000006714 -0.000001783 33 1 0.000006841 0.000000885 0.000001185 34 1 -0.000001339 -0.000001190 -0.000000620 35 1 -0.000000109 0.000004747 0.000001815 36 1 0.000000126 0.000004841 0.000001885 37 1 0.000000167 0.000001558 0.000000618 38 1 -0.000000789 -0.000001717 -0.000000743 39 1 -0.000004434 -0.000005834 -0.000002789 40 1 -0.000003516 -0.000002512 -0.000001409 41 1 -0.000002301 -0.000002266 -0.000001150 42 1 -0.000000179 0.000001055 0.000000378 43 1 0.000002434 0.000004155 0.000001905 44 1 0.000004056 0.000002367 0.000001407 45 1 0.000003132 0.000000056 0.000000424 46 1 -0.000005046 0.000001757 0.000000067 47 1 -0.000004997 0.000005049 0.000001335 48 1 -0.000004238 0.000003505 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007431 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000086 RMS 0.000000020 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 16 17 18 19 115 DE= -2.64D-11 DEPred=-1.40D-11 R= 1.89D+00 Trust test= 1.89D+00 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00183 0.00234 0.00322 0.00380 0.00697 Eigenvalues --- 0.00894 0.01150 0.01376 0.01689 0.01763 Eigenvalues --- 0.01804 0.01891 0.01963 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02230 0.02239 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02306 0.02313 0.02319 0.02333 0.02557 Eigenvalues --- 0.02596 0.02676 0.03588 0.03915 0.04723 Eigenvalues --- 0.04875 0.04981 0.05449 0.05460 0.05596 Eigenvalues --- 0.05698 0.05970 0.05996 0.06570 0.06984 Eigenvalues --- 0.07586 0.08438 0.08472 0.09626 0.12785 Eigenvalues --- 0.14823 0.15586 0.15887 0.15905 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16032 0.16083 0.16197 0.16543 0.17178 Eigenvalues --- 0.19209 0.19589 0.21219 0.22058 0.22258 Eigenvalues --- 0.22903 0.22947 0.23159 0.23634 0.24107 Eigenvalues --- 0.24315 0.24668 0.24959 0.25002 0.25038 Eigenvalues --- 0.25336 0.25667 0.25873 0.26629 0.26768 Eigenvalues --- 0.29522 0.30061 0.30504 0.31146 0.32543 Eigenvalues --- 0.33772 0.34755 0.34956 0.34988 0.35057 Eigenvalues --- 0.35113 0.35235 0.35457 0.35856 0.35951 Eigenvalues --- 0.35989 0.36015 0.36051 0.36074 0.36181 Eigenvalues --- 0.36423 0.36496 0.36752 0.37536 0.38957 Eigenvalues --- 0.39311 0.40657 0.41797 0.42571 0.42966 Eigenvalues --- 0.43287 0.43981 0.46139 0.46218 0.47093 Eigenvalues --- 0.47161 0.47383 0.47629 0.48061 0.48371 Eigenvalues --- 0.48845 0.49685 0.50860 0.52285 0.52945 Eigenvalues --- 0.53651 0.53703 0.54605 0.55828 0.60380 Eigenvalues --- 0.63702 0.68667 1.29375 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-7.19102440D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.82711347D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001745 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D6 -0.85111 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-3.285335D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103175 6.706956 2 9 0 -1.697962 11.030864 3.033327 3 9 0 2.321133 9.169677 -0.074247 4 8 0 1.177306 8.315293 4.492334 5 7 0 1.079657 11.286658 4.980766 6 7 0 2.365463 11.070302 5.325482 7 7 0 2.158587 13.025051 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015035 12.028609 10 6 0 2.968318 12.140072 4.844092 11 6 0 0.977264 12.448358 4.315580 12 6 0 0.046926 10.313795 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258132 8.319261 4.395882 15 6 0 -1.262514 7.089588 3.487090 16 6 0 -1.427899 7.895378 5.824323 17 6 0 -2.170532 7.374849 8.072288 18 6 0 -0.877206 7.027838 7.795475 19 6 0 2.820727 4.525173 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209380 6.270721 10.078591 22 6 0 0.686356 5.659822 10.934074 23 6 0 1.889805 5.153215 10.432566 24 6 0 2.181372 5.264867 9.070394 25 6 0 1.275710 5.875508 8.223224 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995006 28 6 0 1.317697 9.627941 0.693627 29 6 0 0.424061 10.533396 0.153384 30 6 0 -0.604298 11.000368 0.960189 31 6 0 -0.697940 10.542416 2.259048 32 1 0 4.029015 12.289419 4.960247 33 1 0 0.037495 12.824270 3.946829 34 1 0 0.991856 7.854058 5.328285 35 1 0 -2.085134 8.975087 4.125314 36 1 0 -2.727364 7.232215 8.982014 37 1 0 -1.127592 6.672491 10.482508 38 1 0 0.464473 5.577912 11.988011 39 1 0 3.110685 4.872347 8.683995 40 1 0 1.494911 5.956721 7.169184 41 1 0 1.937666 8.464712 2.381692 42 1 0 0.534550 10.864840 -0.868148 43 1 0 -1.328840 11.713591 0.596348 44 1 0 -0.907543 10.831516 5.209454 45 1 0 0.199155 9.921027 6.243299 46 1 0 -0.412095 6.452173 3.721655 47 1 0 -2.178045 6.518126 3.627607 48 1 0 -1.197684 7.387418 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382620 3.401928 5.619255 3.012825 0.000000 6 N 6.201992 4.665507 5.724632 3.113829 1.348680 7 N 7.487711 4.498748 5.767251 4.819066 2.185702 8 N 2.551101 5.225474 7.390731 2.793670 4.523552 9 N 9.328374 12.568320 13.214642 9.002578 10.430031 10 C 7.364399 5.126732 5.782054 4.237971 2.077026 11 C 6.297028 3.287901 5.641481 4.141677 1.342573 12 C 3.966854 2.903793 5.893331 2.414966 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752965 3.991136 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301187 17 C 1.711870 6.243468 9.474307 4.990845 5.951763 18 C 2.538386 6.275022 8.760671 4.097475 5.467124 19 C 8.171589 11.458487 12.308221 7.974238 9.425882 20 C 3.975443 7.546956 9.488471 4.771024 6.242611 21 C 4.688197 8.631952 10.857604 6.108146 7.266985 22 C 6.059623 9.846566 11.669392 6.984882 8.201089 23 C 6.749036 10.107798 11.256604 6.767035 8.246066 24 C 6.283988 9.205549 9.944422 5.592127 7.362120 25 C 4.971897 7.896546 8.988463 4.458898 6.311301 26 C 5.204114 2.363733 3.615437 2.349629 2.869889 27 C 6.352222 3.613478 2.343370 2.640425 3.661734 28 C 7.503058 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929587 30 C 6.833828 2.344127 3.602726 4.781191 4.368376 31 C 5.531209 1.355778 4.055056 3.669359 3.334891 32 H 8.283887 6.172135 6.164071 4.913742 3.115231 33 H 6.208957 2.657556 5.894074 4.682694 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132761 10.547841 6.047871 6.851416 37 H 4.410472 8.649337 11.383089 6.625220 7.512101 38 H 6.753044 10.705007 12.721871 8.011651 9.059234 39 H 7.106786 9.642638 9.787606 5.758633 7.679998 40 H 4.915175 7.283315 7.966995 3.581796 5.776663 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970603 5.889386 43 H 7.269892 2.557584 4.499278 5.745250 5.020583 44 H 3.696833 2.323797 6.411205 3.345480 2.051442 45 H 3.624968 3.890336 6.706616 2.569249 2.057723 46 H 4.223789 4.805378 5.409643 2.567364 5.213725 47 H 3.538324 4.576948 6.401332 3.903325 5.931489 48 H 4.648426 3.724850 4.678741 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688057 0.000000 9 N 9.806968 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862968 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289154 9.910081 3.468032 13 C 3.198321 4.419682 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715100 15 C 5.691045 6.889047 3.133096 10.287457 6.726722 16 C 4.971778 6.463468 1.301534 8.865647 6.189104 17 C 6.463479 8.097458 2.300813 7.744383 7.715982 18 C 5.740843 7.617400 1.376349 6.843739 7.045116 19 C 8.882418 11.095653 6.465062 1.159412 9.992814 20 C 6.220470 8.289007 2.455743 5.377784 7.515800 21 C 7.228958 9.254544 3.729603 4.819513 8.482160 22 C 7.971763 10.079783 4.867798 3.501345 9.180898 23 C 7.830739 10.036685 5.070828 2.586423 9.011682 24 C 6.910957 9.155664 4.228669 3.501574 8.108598 25 C 6.047343 8.245384 2.849238 4.820629 7.316298 26 C 3.621361 4.165714 4.409968 11.310401 4.258613 27 C 4.000772 4.543352 5.167454 11.524442 4.470020 28 C 4.963094 4.962412 6.510141 12.848781 5.124618 29 C 5.550488 5.068361 7.178638 13.908678 5.572916 30 C 5.280167 4.722960 6.658393 13.740030 5.398816 31 C 4.366477 4.258727 5.336325 12.503061 4.761975 32 H 2.094528 2.144695 6.882991 10.891806 1.077439 33 H 3.224364 2.146997 6.088919 12.467807 3.140531 34 H 3.497289 5.417269 1.961385 8.143442 4.744551 35 H 5.063412 5.866760 3.314893 10.914416 6.005927 36 H 7.351056 8.954535 3.340553 7.705684 8.581973 37 H 7.624768 9.511826 4.075894 5.620153 8.857916 38 H 8.841346 10.899458 5.825720 3.483151 10.018321 39 H 7.088696 9.347349 4.861800 3.484095 8.221007 40 H 5.505071 7.690736 2.492031 5.632001 6.768369 41 H 3.954492 4.918849 4.919464 10.749428 4.542458 42 H 6.461851 5.754186 8.247113 14.916533 6.338701 43 H 6.035429 5.191735 7.413518 14.629835 6.057292 44 H 3.283755 3.899732 3.763632 10.633759 4.107080 45 H 2.618418 4.195357 2.695667 8.930884 3.814474 46 H 5.622651 7.074705 2.924645 9.531965 6.711129 47 H 6.651959 7.841418 3.442849 10.486342 7.718237 48 H 5.879919 6.795551 4.132818 11.228171 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054216 4.644515 4.772241 3.903890 4.682939 18 C 6.703041 4.263520 4.238405 3.656516 4.326021 19 C 10.730343 8.835952 8.881191 8.881434 9.192130 20 C 7.544409 5.242681 5.249833 4.912718 5.438198 21 C 8.531332 6.309977 6.508878 6.131035 6.725142 22 C 9.485427 7.381128 7.567853 7.321312 7.829425 23 C 9.563962 7.548618 7.585049 7.508323 7.869327 24 C 8.698315 6.686770 6.541413 6.558245 6.809056 25 C 7.652523 5.486603 5.287221 5.200080 5.508860 26 C 3.289623 2.527682 1.516853 2.516190 3.004268 27 C 4.022656 3.635846 2.525830 3.555054 3.567992 28 C 4.603172 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702411 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824373 3.702345 4.709077 5.898132 34 H 4.704612 2.636445 1.919520 2.479564 3.009418 35 H 4.634446 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584718 5.821986 4.936894 5.688613 37 H 8.707587 6.489491 6.815486 6.306815 7.009141 38 H 10.311749 8.253909 8.534817 8.253653 8.805300 39 H 9.001693 7.131001 6.870025 7.025361 7.144848 40 H 7.110019 4.979879 4.552427 4.566404 4.737574 41 H 4.531195 3.894719 2.722396 3.780376 3.654316 42 H 5.438250 6.153160 5.413612 6.115856 6.037389 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639258 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183631 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530314 10.534417 7.363126 28 C 6.071583 8.466924 7.874921 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135074 7.910537 12.682325 9.047119 31 C 4.500093 6.782019 6.560215 11.426452 7.714712 32 H 7.059188 8.501304 7.732642 10.104554 8.038579 33 H 5.474152 7.182686 7.017648 11.440415 8.010787 34 H 2.470421 4.214249 3.203601 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801506 6.920582 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684631 8.601609 13.555098 9.809003 44 H 3.044625 4.662564 4.599607 9.535421 5.744024 45 H 2.631748 3.929839 3.455191 7.854336 4.314522 46 H 2.745162 4.782409 4.140498 8.473149 5.014424 47 H 2.699094 4.526502 4.395806 9.382224 5.560874 48 H 3.427876 5.713616 5.374982 10.150572 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885098 6.674494 27 C 8.706686 9.619029 9.369456 8.139126 7.046835 28 C 10.083672 11.000514 10.733006 9.484333 8.412927 29 C 10.820416 11.834011 11.694287 10.505171 9.356471 30 C 10.279630 11.387081 11.407703 10.316558 9.085719 31 C 8.923639 10.050477 10.126516 9.085010 7.826028 32 H 8.965833 9.529509 9.243804 8.345743 7.704931 33 H 8.978222 10.028556 10.214741 9.380390 8.252637 34 H 5.149305 6.027676 5.844190 4.703429 3.517940 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087157 8.705451 7.418702 6.423835 42 H 11.894977 12.899912 12.734423 11.525899 10.396913 43 H 10.990494 12.148157 12.253547 11.212363 9.951689 44 H 6.707964 7.877703 8.206654 7.445525 6.197694 45 H 5.310471 6.355990 6.568127 5.796678 4.630906 46 H 6.362755 7.338488 7.212653 6.061747 4.842039 47 H 6.749226 7.894678 8.044741 7.085133 5.784555 48 H 7.780712 8.868343 8.852769 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138741 5.137756 5.713034 6.259811 6.255375 33 H 3.393783 4.307327 4.736958 4.448344 3.557884 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256614 9.528871 9.938511 9.113510 37 H 8.326249 9.154271 10.513626 11.135755 10.472770 38 H 10.034517 10.646481 12.028875 12.830310 12.335240 39 H 8.101101 8.172871 9.469766 10.584742 10.536172 40 H 5.845683 6.097739 7.445945 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176194 5.236973 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611081 5.522627 5.913002 5.448146 48 H 2.664146 3.038889 3.795301 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717744 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416208 5.388155 5.246164 0.000000 35 H 2.804243 7.004622 4.399275 3.488798 0.000000 36 H 7.763651 9.348721 8.016771 5.250621 5.199769 37 H 9.098694 9.414661 9.050797 5.696857 6.828818 38 H 10.984090 10.350833 10.832941 7.057685 8.936626 39 H 9.377380 8.350005 9.752862 4.963953 8.038071 40 H 7.067293 7.169668 7.724692 2.691071 5.585016 41 H 3.358320 5.064688 5.006601 3.154340 4.414026 42 H 3.376735 6.943407 5.222111 6.904326 5.947149 43 H 2.129379 6.934104 3.784997 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533708 2.451205 45 H 4.131000 4.682236 3.705230 2.395410 3.255555 46 H 4.353277 7.438481 6.391906 2.552963 3.054030 47 H 4.500954 8.579706 6.691635 3.837355 2.508586 48 H 3.199574 7.595326 5.774876 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844834 10.138307 7.348475 5.422742 42 H 10.993714 12.213759 13.900983 11.566758 9.466290 43 H 9.610307 11.099070 13.062638 11.485732 9.182445 44 H 5.522584 6.719450 8.685138 7.983125 5.777193 45 H 4.826467 5.503103 7.206577 6.318479 4.272232 46 H 5.800027 6.802177 8.358548 6.287340 3.970844 47 H 5.429673 6.936638 8.818347 7.499755 5.133084 48 H 6.718203 8.072417 9.857035 7.990536 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181640 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651630 4.331889 47 H 4.720232 6.816445 6.074746 4.766734 4.906390 48 H 3.315816 5.104014 4.705299 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468982366 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070462149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 -0.000007 0.000008 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2606 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3317. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000081 0.000005723 0.000002207 2 9 0.000002896 0.000004298 0.000002002 3 9 -0.000002715 -0.000002427 -0.000001293 4 8 -0.000001089 -0.000001323 -0.000000597 5 7 0.000004711 -0.000001242 0.000000101 6 7 0.000004497 -0.000003690 -0.000000863 7 7 0.000007400 -0.000003008 -0.000000348 8 7 -0.000001465 0.000001218 0.000000411 9 7 -0.000003658 -0.000007458 -0.000003334 10 6 0.000006306 -0.000004762 -0.000001010 11 6 0.000006389 -0.000001074 0.000000435 12 6 0.000003189 0.000000612 0.000000600 13 6 0.000000278 0.000000913 0.000000272 14 6 -0.000001114 0.000003175 0.000001062 15 6 -0.000004049 0.000003376 0.000000802 16 6 -0.000000940 0.000003146 0.000001104 17 6 -0.000000151 0.000004033 0.000001542 18 6 -0.000001082 0.000001677 0.000000497 19 6 -0.000003064 -0.000005985 -0.000002538 20 6 -0.000001668 -0.000000207 -0.000000327 21 6 -0.000000844 -0.000000022 -0.000000183 22 6 -0.000001460 -0.000001828 -0.000000853 23 6 -0.000002775 -0.000003935 -0.000001894 24 6 -0.000003447 -0.000004215 -0.000002182 25 6 -0.000002975 -0.000002343 -0.000001253 26 6 0.000000116 0.000000871 0.000000307 27 6 -0.000001345 -0.000000823 -0.000000411 28 6 -0.000001385 -0.000000720 -0.000000457 29 6 -0.000000075 0.000001035 0.000000384 30 6 0.000001344 0.000002726 0.000001287 31 6 0.000001568 0.000002511 0.000001177 32 1 0.000006607 -0.000006681 -0.000001768 33 1 0.000006882 0.000000883 0.000001174 34 1 -0.000001322 -0.000001182 -0.000000649 35 1 -0.000000117 0.000004741 0.000001834 36 1 0.000000128 0.000004849 0.000001889 37 1 0.000000168 0.000001592 0.000000633 38 1 -0.000000767 -0.000001701 -0.000000748 39 1 -0.000004423 -0.000005876 -0.000002790 40 1 -0.000003523 -0.000002545 -0.000001390 41 1 -0.000002285 -0.000002262 -0.000001151 42 1 -0.000000179 0.000001051 0.000000382 43 1 0.000002413 0.000004167 0.000001888 44 1 0.000004111 0.000002332 0.000001428 45 1 0.000003142 0.000000071 0.000000373 46 1 -0.000005066 0.000001768 0.000000063 47 1 -0.000005005 0.000005044 0.000001337 48 1 -0.000004234 0.000003493 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007458 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000194 RMS 0.000000042 Search for a local minimum. Step number 116 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 116 DE= 4.09D-12 DEPred=-3.29D-12 R=-1.25D+00 Trust test=-1.25D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00231 0.00236 0.00313 0.00351 0.00698 Eigenvalues --- 0.00895 0.01146 0.01373 0.01689 0.01760 Eigenvalues --- 0.01800 0.01886 0.01961 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02241 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02305 0.02313 0.02318 0.02333 0.02552 Eigenvalues --- 0.02590 0.02666 0.03588 0.03911 0.04723 Eigenvalues --- 0.04849 0.04981 0.05443 0.05451 0.05594 Eigenvalues --- 0.05697 0.05956 0.05994 0.06565 0.06914 Eigenvalues --- 0.07569 0.08438 0.08472 0.09621 0.12782 Eigenvalues --- 0.14793 0.15586 0.15887 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16543 0.17194 Eigenvalues --- 0.19214 0.19580 0.21215 0.22058 0.22252 Eigenvalues --- 0.22881 0.22949 0.23167 0.23634 0.24106 Eigenvalues --- 0.24320 0.24666 0.24956 0.25002 0.25038 Eigenvalues --- 0.25325 0.25665 0.25873 0.26623 0.26672 Eigenvalues --- 0.29506 0.30063 0.30483 0.31130 0.32528 Eigenvalues --- 0.33771 0.34753 0.34955 0.34986 0.35056 Eigenvalues --- 0.35110 0.35235 0.35458 0.35856 0.35950 Eigenvalues --- 0.35989 0.36016 0.36053 0.36072 0.36178 Eigenvalues --- 0.36422 0.36495 0.36752 0.37534 0.38944 Eigenvalues --- 0.39294 0.40641 0.41784 0.42586 0.42960 Eigenvalues --- 0.43244 0.43955 0.46128 0.46214 0.47060 Eigenvalues --- 0.47167 0.47386 0.47628 0.48061 0.48374 Eigenvalues --- 0.48846 0.49676 0.50856 0.52279 0.52920 Eigenvalues --- 0.53629 0.53699 0.54606 0.55824 0.60379 Eigenvalues --- 0.63682 0.68651 1.29364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-4.06641602D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.30739940D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004288 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -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 0.000248 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.293992D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902573 8.103214 6.706970 2 9 0 -1.697978 11.030845 3.033306 3 9 0 2.321159 9.169686 -0.074230 4 8 0 1.177313 8.315316 4.492348 5 7 0 1.079632 11.286677 4.980771 6 7 0 2.365432 11.070340 5.325524 7 7 0 2.158564 13.025068 4.211879 8 7 0 -0.480505 7.326294 6.511772 9 7 0 3.577034 4.014978 12.028583 10 6 0 2.968288 12.140108 4.844131 11 6 0 0.977244 12.448364 4.315562 12 6 0 0.046904 10.313808 5.240854 13 6 0 0.063483 9.133613 4.239506 14 6 0 -1.258126 8.319256 4.395880 15 6 0 -1.262489 7.089578 3.487096 16 6 0 -1.427894 7.895382 5.824324 17 6 0 -2.170513 7.374888 8.072302 18 6 0 -0.877197 7.027850 7.795478 19 6 0 2.820718 4.525129 11.313063 20 6 0 0.069102 6.385312 8.712488 21 6 0 -0.209344 6.270773 10.078600 22 6 0 0.686387 5.659859 10.934077 23 6 0 1.889801 5.153186 10.432552 24 6 0 2.181338 5.264787 9.070369 25 6 0 1.275680 5.875443 8.223204 26 6 0 0.192757 9.629655 2.811895 27 6 0 1.221341 9.171610 1.995016 28 6 0 1.317713 9.627942 0.693634 29 6 0 0.424069 10.533384 0.153379 30 6 0 -0.604301 11.000347 0.960175 31 6 0 -0.697945 10.542403 2.259036 32 1 0 4.028981 12.289467 4.960311 33 1 0 0.037481 12.824259 3.946781 34 1 0 0.991859 7.854075 5.328295 35 1 0 -2.085133 8.975072 4.125304 36 1 0 -2.727339 7.232268 8.982034 37 1 0 -1.127529 6.672596 10.482528 38 1 0 0.464528 5.577990 11.988021 39 1 0 3.110625 4.872216 8.683958 40 1 0 1.494857 5.956618 7.169157 41 1 0 1.937685 8.464732 2.381711 42 1 0 0.534560 10.864822 -0.868154 43 1 0 -1.328849 11.713559 0.596325 44 1 0 -0.907567 10.831522 5.209437 45 1 0 0.199125 9.921046 6.243299 46 1 0 -0.412065 6.452172 3.721673 47 1 0 -2.178016 6.518107 3.627610 48 1 0 -1.197653 7.387401 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849524 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647042 4.215471 4.784555 0.000000 5 N 5.382579 3.401939 5.619260 3.012820 0.000000 6 N 6.201943 4.665525 5.724666 3.113834 1.348680 7 N 7.487672 4.498764 5.767247 4.819053 2.185702 8 N 2.551101 5.225482 7.390727 2.793671 4.523563 9 N 9.328373 12.568339 13.214626 9.002578 10.430066 10 C 7.364353 5.126753 5.782081 4.237968 2.077026 11 C 6.296995 3.287911 5.641464 4.141662 1.342573 12 C 3.966817 2.903795 5.893332 2.414964 1.442444 13 C 3.993442 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066397 5.789335 2.437351 3.822669 15 C 3.752988 3.991135 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243460 9.474302 4.990833 5.951731 18 C 2.538386 6.275024 8.760665 4.097468 5.467116 19 C 8.171588 11.458505 12.308205 7.974237 9.425913 20 C 3.975442 7.546963 9.488462 4.771019 6.242616 21 C 4.688199 8.631945 10.857583 6.108124 7.266953 22 C 6.059624 9.846566 11.669369 6.984864 8.201071 23 C 6.749035 10.107813 11.256590 6.767033 8.246090 24 C 6.283985 9.205577 9.944420 5.592144 7.362182 25 C 4.971894 7.896572 8.988464 4.458917 6.311360 26 C 5.204103 2.363733 3.615437 2.349629 2.869894 27 C 6.352216 3.613478 2.343370 2.640426 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603002 29 C 7.740918 3.611721 2.347430 4.930908 4.929597 30 C 6.833819 2.344127 3.602726 4.781191 4.368388 31 C 5.531197 1.355778 4.055055 3.669359 3.334901 32 H 8.283838 6.172158 6.164114 4.913744 3.115231 33 H 6.208931 2.657553 5.894033 4.682673 2.125882 34 H 4.138770 4.753322 5.717093 0.972596 3.451266 35 H 2.844880 2.359778 6.090105 3.348664 4.011369 36 H 2.442370 7.132751 10.547836 6.047857 6.851377 37 H 4.410475 8.649315 11.383060 6.625185 7.512033 38 H 6.753046 10.704999 12.721842 8.011625 9.059195 39 H 7.106783 9.642678 9.787612 5.758665 7.680093 40 H 4.915169 7.283354 7.967009 3.581843 5.776762 41 H 6.501281 4.497505 2.583729 2.248396 3.931252 42 H 8.764865 4.498131 2.587613 5.970603 5.889397 43 H 7.269882 2.557583 4.499277 5.745250 5.020596 44 H 3.696798 2.323796 6.411202 3.345480 2.051443 45 H 3.624919 3.890336 6.706619 2.569250 2.057722 46 H 4.223809 4.805379 5.409647 2.567367 5.213726 47 H 3.538361 4.576946 6.401333 3.903327 5.931490 48 H 4.648446 3.724849 4.678740 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688065 0.000000 9 N 9.806993 12.012271 7.606816 0.000000 10 C 1.318931 1.355932 6.152074 10.862995 0.000000 11 C 2.201372 1.318656 5.760553 11.720563 2.082946 12 C 2.440303 3.587314 3.289169 9.910114 3.468032 13 C 3.198331 4.419678 2.953898 9.960682 4.224036 14 C 4.643584 5.818272 2.463263 10.008183 5.715104 15 C 5.691054 6.889046 3.133081 10.287427 6.726729 16 C 4.971769 6.463462 1.301534 8.865646 6.189095 17 C 6.463432 8.097426 2.300813 7.744383 7.715937 18 C 5.740822 7.617391 1.376348 6.843739 7.045097 19 C 8.882437 11.095685 6.465060 1.159412 9.992836 20 C 6.220461 8.289010 2.455742 5.377784 7.515793 21 C 7.228903 9.254507 3.729600 4.819513 8.482105 22 C 7.971722 10.079759 4.867794 3.501345 9.180857 23 C 7.830751 10.036709 5.070825 2.586424 9.011696 24 C 6.911020 9.155731 4.228669 3.501574 8.108663 25 C 6.047401 8.245444 2.849238 4.820629 7.316357 26 C 3.621384 4.165715 4.409970 11.310405 4.258631 27 C 4.000801 4.543347 5.167452 11.524436 4.470041 28 C 4.963128 4.962413 6.510138 12.848773 5.124647 29 C 5.550522 5.068371 7.178637 13.908676 5.572950 30 C 5.280198 4.722975 6.658395 13.740037 5.398849 31 C 4.366503 4.258740 5.336329 12.503071 4.762000 32 H 2.094528 2.144695 6.882993 10.891828 1.077439 33 H 3.224364 2.146997 6.088934 12.467855 3.140531 34 H 3.497295 5.417265 1.961384 8.143443 4.744552 35 H 5.063418 5.866765 3.314894 10.914416 6.005934 36 H 7.350998 8.954494 3.340553 7.705682 8.581917 37 H 7.624671 9.511748 4.075888 5.620154 8.857817 38 H 8.841279 10.899410 5.825716 3.483151 10.018253 39 H 7.088803 9.347454 4.861801 3.484095 8.221118 40 H 5.505182 7.690838 2.492033 5.632002 6.768478 41 H 3.954516 4.918838 4.919461 10.749415 4.542471 42 H 6.461887 5.754198 8.247112 14.916530 6.338738 43 H 6.035460 5.191757 7.413521 14.629846 6.057326 44 H 3.283753 3.899734 3.763653 10.633799 4.107080 45 H 2.618410 4.195357 2.695684 8.930925 3.814469 46 H 5.622660 7.074702 2.924625 9.531925 6.711134 47 H 6.651966 7.841418 3.442833 10.486306 7.718242 48 H 5.879933 6.795551 4.132805 11.228139 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499647 2.477764 17 C 7.054192 4.644491 4.772229 3.903890 4.682950 18 C 6.703039 4.263519 4.238402 3.656515 4.326016 19 C 10.730381 8.835982 8.881198 8.881429 9.192102 20 C 7.544420 5.242692 5.249834 4.912716 5.438184 21 C 8.531309 6.309959 6.508863 6.131030 6.725137 22 C 9.485417 7.381123 7.567843 7.321307 7.829414 23 C 9.563992 7.548644 7.585055 7.508319 7.869301 24 C 8.698380 6.686824 6.541434 6.558242 6.809019 25 C 7.652583 5.486656 5.287244 5.200077 5.508824 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022640 3.635847 2.525830 3.555055 3.567994 28 C 4.603158 4.771014 3.793503 4.696193 4.572108 29 C 4.614858 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406791 4.702410 31 C 3.266228 3.081930 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.119000 6.635861 7.563654 33 H 1.077243 2.824372 3.702329 4.709070 5.898119 34 H 4.704608 2.636451 1.919521 2.479561 3.009411 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918810 5.584689 5.821973 4.936895 5.688628 37 H 8.707527 6.489443 6.815455 6.306808 7.009148 38 H 10.311719 8.253888 8.534798 8.253647 8.805295 39 H 9.001789 7.131078 6.870060 7.025359 7.144801 40 H 7.110112 4.979963 4.552470 4.566403 4.737523 41 H 4.531175 3.894718 2.722396 3.780377 3.654318 42 H 5.438244 6.153162 5.413612 6.115855 6.037389 43 H 4.437424 5.042187 4.676268 5.095382 5.453638 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183624 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586474 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964672 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258276 6.734838 27 C 4.828127 7.187927 6.530309 10.534410 7.363121 28 C 6.071582 8.466919 7.874916 11.877290 8.739319 29 C 6.522916 8.911638 8.507863 12.898899 9.517922 30 C 5.829156 8.135068 7.910536 12.682331 9.047120 31 C 4.500092 6.782011 6.560214 11.426460 7.714714 32 H 7.059178 8.501253 7.732617 10.104569 8.038565 33 H 5.474151 7.182674 7.017654 11.440459 8.010806 34 H 2.470416 4.214237 3.203594 7.088304 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619403 2.667716 3.397224 40 H 3.756309 4.032630 2.677025 4.580287 2.144394 41 H 4.847976 7.102667 6.268738 9.801494 6.920573 42 H 7.580110 9.971400 9.579871 13.921217 10.586376 43 H 6.474586 8.684624 8.601608 13.555107 9.809006 44 H 3.044626 4.662547 4.599614 9.535458 5.744043 45 H 2.631738 3.929804 3.455186 7.854373 4.314535 46 H 2.745161 4.782418 4.140489 8.473110 5.014402 47 H 2.699096 4.526523 4.395804 9.382190 5.560859 48 H 3.427877 5.713626 5.374977 10.150541 6.475054 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015533 9.053882 8.999619 7.885114 6.674511 27 C 8.706667 9.619012 9.369450 8.139133 7.046844 28 C 10.083654 11.000497 10.732998 9.484338 8.412933 29 C 10.820400 11.833997 11.694284 10.505180 9.356481 30 C 10.279618 11.387072 11.407707 10.316574 9.085735 31 C 8.923628 10.050470 10.126523 9.085030 7.826048 32 H 8.965766 9.529455 9.243810 8.345807 7.704988 33 H 8.978213 10.028560 10.214778 9.380453 8.252696 34 H 5.149284 6.027660 5.844189 4.703445 3.517959 35 H 6.802466 8.064201 8.377845 7.511502 6.139670 36 H 2.909850 4.235146 5.267312 5.289035 4.294294 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286453 9.087135 8.705440 7.418704 6.423840 42 H 11.894961 12.899897 12.734419 11.525906 10.396921 43 H 10.990485 12.148151 12.253554 11.212382 9.951707 44 H 6.707958 7.877708 8.206687 7.445581 6.197748 45 H 5.310449 6.355984 6.568159 5.796744 4.630972 46 H 6.362745 7.338469 7.212618 6.061698 4.841993 47 H 6.749230 7.894672 8.044711 7.085083 5.784507 48 H 7.780706 8.868330 8.852742 7.736712 6.467171 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138765 5.137787 5.713075 6.259857 6.255416 33 H 3.393755 4.307292 4.736919 4.448309 3.557858 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234987 8.256606 9.528865 9.938505 9.113503 37 H 8.326221 9.154241 10.513597 11.135728 10.472746 38 H 10.034498 10.646457 12.028850 12.830289 12.335224 39 H 8.101129 8.172890 9.469780 10.584761 10.536199 40 H 5.845716 6.097764 7.445965 8.444792 8.270256 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263414 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360045 3.611746 4.716638 5.485265 5.324352 47 H 3.995958 4.611081 5.522627 5.913000 5.448143 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717775 0.000000 33 H 2.931928 4.152748 0.000000 34 H 4.416209 5.388157 5.246156 0.000000 35 H 2.804243 7.004630 4.399274 3.488797 0.000000 36 H 7.763642 9.348656 8.016755 5.250608 5.199771 37 H 9.098669 9.414548 9.050757 5.696825 6.828813 38 H 10.984075 10.350747 10.832929 7.057662 8.936625 39 H 9.377412 8.350122 9.752951 4.963982 8.038075 40 H 7.067326 7.169782 7.724775 2.691119 5.585019 41 H 3.358320 5.064711 5.006565 3.154338 4.414027 42 H 3.376735 6.943458 5.222077 6.904325 5.947149 43 H 2.129379 6.934147 3.784979 6.532446 4.530450 44 H 2.971935 5.153366 2.541342 3.533715 2.451207 45 H 4.131001 4.682229 3.705236 2.395418 3.255550 46 H 4.353278 7.438491 6.391891 2.552953 3.054030 47 H 4.500951 8.579714 6.691625 3.837349 2.508585 48 H 3.199573 7.595343 5.774857 3.652634 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263649 0.000000 38 H 4.686215 2.449351 0.000000 39 H 6.304008 4.943497 4.291478 0.000000 40 H 4.768726 4.285786 4.942307 2.466020 0.000000 41 H 8.175921 8.844802 10.138278 7.348488 5.422765 42 H 10.993709 12.213733 13.900962 11.566775 9.466309 43 H 9.610300 11.099048 13.062625 11.485761 9.182473 44 H 5.522561 6.719415 8.685129 7.983201 5.777269 45 H 4.826426 5.503045 7.206553 6.318570 4.272332 46 H 5.800038 6.802179 8.358537 6.287279 3.970778 47 H 5.429700 6.936663 8.818352 7.499688 5.133013 48 H 6.718217 8.072421 9.857027 7.990489 5.625087 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371532 6.436932 6.187931 4.651632 4.331887 47 H 4.720234 6.816443 6.074743 4.766735 4.906386 48 H 3.315816 5.104013 4.705298 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468575888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070055681 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3435. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 3366 1948. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000112 0.000005665 0.000002224 2 9 0.000002871 0.000004297 0.000002043 3 9 -0.000002766 -0.000002417 -0.000001249 4 8 -0.000000925 -0.000001352 -0.000000692 5 7 0.000004748 -0.000001305 0.000000123 6 7 0.000004734 -0.000003733 -0.000000875 7 7 0.000007465 -0.000003168 -0.000000186 8 7 -0.000001545 0.000001318 0.000000203 9 7 -0.000003685 -0.000007422 -0.000003365 10 6 0.000006157 -0.000004653 -0.000001130 11 6 0.000006420 -0.000000868 0.000000340 12 6 0.000003102 0.000000533 0.000000577 13 6 0.000000092 0.000000679 0.000000379 14 6 -0.000001082 0.000003261 0.000001095 15 6 -0.000004087 0.000003397 0.000000847 16 6 -0.000000795 0.000003093 0.000001177 17 6 -0.000000379 0.000004007 0.000001503 18 6 -0.000001064 0.000001774 0.000000540 19 6 -0.000003185 -0.000005902 -0.000002636 20 6 -0.000001596 -0.000000275 -0.000000284 21 6 -0.000000882 -0.000000056 -0.000000068 22 6 -0.000001393 -0.000001899 -0.000000928 23 6 -0.000002643 -0.000004002 -0.000001903 24 6 -0.000003444 -0.000004199 -0.000001984 25 6 -0.000002882 -0.000002353 -0.000001270 26 6 0.000000241 0.000000803 0.000000444 27 6 -0.000001134 -0.000000932 -0.000000567 28 6 -0.000001400 -0.000000703 -0.000000449 29 6 -0.000000008 0.000000980 0.000000380 30 6 0.000001398 0.000002756 0.000001161 31 6 0.000001279 0.000002809 0.000001150 32 1 0.000006568 -0.000006710 -0.000001789 33 1 0.000006838 0.000000946 0.000001203 34 1 -0.000001347 -0.000001200 -0.000000587 35 1 -0.000000141 0.000004777 0.000001813 36 1 0.000000120 0.000004870 0.000001891 37 1 0.000000158 0.000001530 0.000000628 38 1 -0.000000799 -0.000001720 -0.000000741 39 1 -0.000004437 -0.000005819 -0.000002793 40 1 -0.000003497 -0.000002506 -0.000001407 41 1 -0.000002316 -0.000002257 -0.000001150 42 1 -0.000000192 0.000001052 0.000000404 43 1 0.000002427 0.000004153 0.000001919 44 1 0.000004008 0.000002377 0.000001373 45 1 0.000003148 0.000000055 0.000000423 46 1 -0.000005033 0.000001769 0.000000074 47 1 -0.000004990 0.000005049 0.000001337 48 1 -0.000004240 0.000003504 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000047 Search for a local minimum. Step number 117 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 117 DE= 3.77D-11 DEPred=-2.29D-11 R=-1.65D+00 Trust test=-1.65D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00191 0.00238 0.00332 0.00376 0.00694 Eigenvalues --- 0.00894 0.01155 0.01382 0.01689 0.01761 Eigenvalues --- 0.01803 0.01890 0.01963 0.02112 0.02125 Eigenvalues --- 0.02184 0.02194 0.02231 0.02238 0.02243 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02293 Eigenvalues --- 0.02305 0.02313 0.02319 0.02335 0.02561 Eigenvalues --- 0.02595 0.02670 0.03587 0.03916 0.04724 Eigenvalues --- 0.04844 0.04980 0.05444 0.05460 0.05596 Eigenvalues --- 0.05697 0.05920 0.05992 0.06570 0.06956 Eigenvalues --- 0.07567 0.08440 0.08473 0.09629 0.12785 Eigenvalues --- 0.14824 0.15599 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16032 0.16083 0.16197 0.16538 0.17176 Eigenvalues --- 0.19209 0.19614 0.21259 0.22058 0.22254 Eigenvalues --- 0.22879 0.22944 0.23163 0.23634 0.24106 Eigenvalues --- 0.24345 0.24678 0.24957 0.25002 0.25033 Eigenvalues --- 0.25328 0.25668 0.25874 0.26626 0.26726 Eigenvalues --- 0.29509 0.30063 0.30511 0.31162 0.32543 Eigenvalues --- 0.33774 0.34756 0.34956 0.34992 0.35056 Eigenvalues --- 0.35111 0.35239 0.35458 0.35857 0.35950 Eigenvalues --- 0.35989 0.36015 0.36051 0.36074 0.36181 Eigenvalues --- 0.36422 0.36496 0.36754 0.37500 0.38949 Eigenvalues --- 0.39299 0.40673 0.41788 0.42575 0.42963 Eigenvalues --- 0.43274 0.44010 0.46132 0.46214 0.47131 Eigenvalues --- 0.47172 0.47387 0.47631 0.48058 0.48363 Eigenvalues --- 0.48847 0.49687 0.50874 0.52288 0.52963 Eigenvalues --- 0.53662 0.53700 0.54605 0.55832 0.60380 Eigenvalues --- 0.63710 0.68659 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-4.88138797D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.90661115D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004866 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 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-0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000277 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-2.711175D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103168 6.706953 2 9 0 -1.697961 11.030864 3.033331 3 9 0 2.321132 9.169680 -0.074248 4 8 0 1.177305 8.315287 4.492330 5 7 0 1.079660 11.286654 4.980765 6 7 0 2.365468 11.070293 5.325472 7 7 0 2.158589 13.025049 4.211879 8 7 0 -0.480508 7.326301 6.511775 9 7 0 3.577048 4.015046 12.028614 10 6 0 2.968323 12.140064 4.844085 11 6 0 0.977265 12.448357 4.315586 12 6 0 0.046929 10.313791 5.240858 13 6 0 0.063484 9.133601 4.239503 14 6 0 -1.258133 8.319261 4.395881 15 6 0 -1.262519 7.089589 3.487087 16 6 0 -1.427900 7.895376 5.824322 17 6 0 -2.170534 7.374843 8.072286 18 6 0 -0.877207 7.027837 7.795474 19 6 0 2.820728 4.525182 11.313088 20 6 0 0.069096 6.385313 8.712490 21 6 0 -0.209383 6.270717 10.078591 22 6 0 0.686353 5.659821 10.934075 23 6 0 1.889806 5.153220 10.432569 24 6 0 2.181376 5.264877 9.070398 25 6 0 1.275713 5.875515 8.223226 26 6 0 0.192755 9.629652 2.811895 27 6 0 1.221328 9.171601 1.995005 28 6 0 1.317697 9.627943 0.693627 29 6 0 0.424061 10.533401 0.153386 30 6 0 -0.604297 11.000372 0.960192 31 6 0 -0.697939 10.542418 2.259050 32 1 0 4.029021 12.289408 4.960234 33 1 0 0.037495 12.824274 3.946843 34 1 0 0.991856 7.854054 5.328282 35 1 0 -2.085135 8.975088 4.125315 36 1 0 -2.727367 7.232207 8.982011 37 1 0 -1.127599 6.672482 10.482506 38 1 0 0.464468 5.577908 11.988010 39 1 0 3.110692 4.872362 8.684000 40 1 0 1.494917 5.956732 7.169187 41 1 0 1.937665 8.464710 2.381689 42 1 0 0.534550 10.864846 -0.868146 43 1 0 -1.328838 11.713596 0.596353 44 1 0 -0.907539 10.831513 5.209456 45 1 0 0.199159 9.921022 6.243299 46 1 0 -0.412102 6.452171 3.721652 47 1 0 -2.178052 6.518129 3.627604 48 1 0 -1.197688 7.387420 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382625 3.401927 5.619252 3.012826 0.000000 6 N 6.201999 4.665504 5.724620 3.113826 1.348680 7 N 7.487715 4.498747 5.767250 4.819069 2.185702 8 N 2.551101 5.225472 7.390732 2.793670 4.523550 9 N 9.328374 12.568315 13.214645 9.002578 10.430024 10 C 7.364405 5.126729 5.782044 4.237971 2.077026 11 C 6.297031 3.287902 5.641484 4.141681 1.342573 12 C 3.966859 2.903792 5.893330 2.414966 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066396 5.789335 2.437350 3.822668 15 C 3.752962 3.991135 5.463739 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955947 4.301187 17 C 1.711870 6.243467 9.474308 4.990846 5.951766 18 C 2.538386 6.275020 8.760673 4.097476 5.467124 19 C 8.171589 11.458483 12.308224 7.974238 9.425875 20 C 3.975443 7.546953 9.488473 4.771025 6.242608 21 C 4.688197 8.631950 10.857606 6.108148 7.266985 22 C 6.059623 9.846564 11.669395 6.984884 8.201087 23 C 6.749037 10.107794 11.256606 6.767035 8.246060 24 C 6.283988 9.205544 9.944424 5.592125 7.362110 25 C 4.971897 7.896542 8.988464 4.458896 6.311292 26 C 5.204115 2.363733 3.615437 2.349629 2.869887 27 C 6.352222 3.613478 2.343369 2.640425 3.661732 28 C 7.503058 4.066521 1.344068 4.021557 4.602992 29 C 7.740924 3.611721 2.347430 4.930907 4.929584 30 C 6.833829 2.344127 3.602726 4.781191 4.368373 31 C 5.531210 1.355778 4.055056 3.669358 3.334888 32 H 8.283894 6.172131 6.164056 4.913741 3.115231 33 H 6.208958 2.657561 5.894084 4.682700 2.125883 34 H 4.138783 4.753319 5.717095 0.972596 3.451264 35 H 2.844879 2.359778 6.090105 3.348664 4.011366 36 H 2.442369 7.132761 10.547842 6.047872 6.851420 37 H 4.410472 8.649337 11.383092 6.625224 7.512105 38 H 6.753044 10.705005 12.721875 8.011654 9.059234 39 H 7.106787 9.642632 9.787607 5.758630 7.679985 40 H 4.915175 7.283310 7.966996 3.581791 5.776651 41 H 6.501286 4.497506 2.583729 2.248395 3.931251 42 H 8.764870 4.498131 2.587613 5.970602 5.889383 43 H 7.269892 2.557584 4.499278 5.745250 5.020580 44 H 3.696837 2.323796 6.411204 3.345480 2.051442 45 H 3.624973 3.890336 6.706615 2.569250 2.057723 46 H 4.223786 4.805378 5.409647 2.567365 5.213727 47 H 3.538320 4.576946 6.401335 3.903326 5.931490 48 H 4.648423 3.724848 4.678743 3.271836 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688055 0.000000 9 N 9.806964 12.012224 7.606819 0.000000 10 C 1.318931 1.355931 6.152068 10.862962 0.000000 11 C 2.201372 1.318656 5.760538 11.720512 2.082946 12 C 2.440303 3.587315 3.289151 9.910074 3.468032 13 C 3.198318 4.419683 2.953892 9.960672 4.224030 14 C 4.643577 5.818272 2.463265 10.008190 5.715099 15 C 5.691042 6.889049 3.133099 10.287464 6.726720 16 C 4.971779 6.463468 1.301534 8.865648 6.189105 17 C 6.463486 8.097461 2.300813 7.744384 7.715988 18 C 5.740845 7.617399 1.376349 6.843740 7.045117 19 C 8.882414 11.095645 6.465063 1.159412 9.992809 20 C 6.220470 8.289004 2.455743 5.377785 7.515800 21 C 7.228964 9.254545 3.729603 4.819513 8.482164 22 C 7.971766 10.079781 4.867798 3.501345 9.180900 23 C 7.830736 10.036679 5.070828 2.586424 9.011678 24 C 6.910949 9.155654 4.228670 3.501574 8.108589 25 C 6.047334 8.245375 2.849238 4.820630 7.316290 26 C 3.621353 4.165715 4.409968 11.310400 4.258608 27 C 4.000762 4.543352 5.167454 11.524443 4.470013 28 C 4.963083 4.962411 6.510141 12.848783 5.124609 29 C 5.550477 5.068359 7.178638 13.908678 5.572907 30 C 5.280158 4.722958 6.658392 13.740029 5.398809 31 C 4.366470 4.258726 5.336324 12.503059 4.761969 32 H 2.094528 2.144695 6.882990 10.891802 1.077439 33 H 3.224364 2.146997 6.088916 12.467796 3.140531 34 H 3.497286 5.417270 1.961385 8.143442 4.744550 35 H 5.063411 5.866760 3.314893 10.914416 6.005925 36 H 7.351064 8.954538 3.340553 7.705684 8.581980 37 H 7.624779 9.511830 4.075894 5.620153 8.857925 38 H 8.841352 10.899458 5.825720 3.483151 10.018327 39 H 7.088682 9.347335 4.861800 3.484095 8.220993 40 H 5.505057 7.690724 2.492030 5.632002 6.768355 41 H 3.954483 4.918850 4.919466 10.749430 4.542452 42 H 6.461840 5.754184 8.247113 14.916534 6.338691 43 H 6.035422 5.191733 7.413517 14.629832 6.057284 44 H 3.283756 3.899731 3.763629 10.633751 4.107080 45 H 2.618420 4.195357 2.695663 8.930877 3.814475 46 H 5.622649 7.074709 2.924648 9.531973 6.711130 47 H 6.651957 7.841419 3.442854 10.486352 7.718236 48 H 5.879913 6.795552 4.132820 11.228177 6.761119 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439243 1.547848 0.000000 14 C 4.696051 2.528898 1.560216 0.000000 15 C 5.866809 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054217 4.644517 4.772241 3.903889 4.682937 18 C 6.703039 4.263518 4.238405 3.656517 4.326023 19 C 10.730335 8.835946 8.881189 8.881436 9.192136 20 C 7.544405 5.242677 5.249832 4.912719 5.438202 21 C 8.531330 6.309976 6.508879 6.131036 6.725144 22 C 9.485423 7.381126 7.567853 7.321313 7.829429 23 C 9.563955 7.548613 7.585048 7.508324 7.869332 24 C 8.698305 6.686761 6.541410 6.558246 6.809063 25 C 7.652514 5.486595 5.287218 5.200081 5.508866 26 C 3.289626 2.527681 1.516853 2.516190 3.004268 27 C 4.022660 3.635845 2.525830 3.555055 3.567994 28 C 4.603175 4.771011 3.793503 4.696194 4.572109 29 C 4.614868 5.106156 4.334260 5.072569 5.081138 30 C 3.982044 4.384015 3.832055 4.406792 4.702412 31 C 3.266229 3.081927 2.546905 3.134054 3.707945 32 H 3.123147 4.454085 5.118990 6.635854 7.563642 33 H 1.077243 2.824373 3.702349 4.709079 5.898137 34 H 4.704614 2.636444 1.919520 2.479565 3.009421 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918841 5.584721 5.821987 4.936894 5.688612 37 H 8.707588 6.489493 6.815488 6.306816 7.009141 38 H 10.311747 8.253908 8.534817 8.253654 8.805302 39 H 9.001680 7.130990 6.870021 7.025362 7.144856 40 H 7.110007 4.979869 4.552422 4.566405 4.737582 41 H 4.531199 3.894718 2.722396 3.780377 3.654318 42 H 5.438252 6.153159 5.413612 6.115856 6.037390 43 H 4.437419 5.042184 4.676268 5.095383 5.453640 44 H 2.639257 1.086293 2.183255 2.663876 4.134557 45 H 3.272453 1.087350 2.157230 2.846453 4.213101 46 H 6.183636 4.175022 2.772078 2.157865 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818367 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258272 6.734839 27 C 4.828129 7.187935 6.530315 10.534418 7.363127 28 C 6.071583 8.466925 7.874922 11.877299 8.739326 29 C 6.522918 8.911643 8.507867 12.898901 9.517925 30 C 5.829158 8.135074 7.910537 12.682324 9.047118 31 C 4.500093 6.782018 6.560214 11.426449 7.714710 32 H 7.059189 8.501311 7.732645 10.104550 8.038580 33 H 5.474152 7.182685 7.017644 11.440405 8.010781 34 H 2.470422 4.214251 3.203602 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847978 7.102675 6.268746 9.801508 6.920584 42 H 7.580111 9.971405 9.579875 13.921221 10.586381 43 H 6.474587 8.684630 8.601608 13.555095 9.809002 44 H 3.044624 4.662565 4.599605 9.535414 5.744020 45 H 2.631749 3.929842 3.455189 7.854328 4.314517 46 H 2.745161 4.782408 4.140500 8.473156 5.014428 47 H 2.699095 4.526501 4.395810 9.382234 5.560880 48 H 3.427876 5.713615 5.374984 10.150577 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053894 8.999616 7.885096 6.674492 27 C 8.706688 9.619031 9.369457 8.139126 7.046834 28 C 10.083674 11.000516 10.733007 9.484334 8.412927 29 C 10.820417 11.834012 11.694287 10.505170 9.356470 30 C 10.279629 11.387080 11.407701 10.316555 9.085717 31 C 8.923639 10.050476 10.126514 9.085007 7.826026 32 H 8.965840 9.529514 9.243802 8.345734 7.704923 33 H 8.978217 10.028549 10.214732 9.380379 8.252628 34 H 5.149307 6.027677 5.844190 4.703427 3.517938 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909844 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286478 9.087160 8.705454 7.418703 6.423836 42 H 11.894978 12.899912 12.734424 11.525899 10.396912 43 H 10.990493 12.148156 12.253544 11.212360 9.951687 44 H 6.707962 7.877700 8.206647 7.445516 6.197686 45 H 5.310470 6.355987 6.568120 5.796668 4.630897 46 H 6.362758 7.338492 7.212659 6.061755 4.842047 47 H 6.749230 7.894683 8.044750 7.085144 5.784565 48 H 7.780714 8.868347 8.852774 7.736755 6.467210 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138735 5.137746 5.713021 6.259799 6.255365 33 H 3.393791 4.307337 4.736967 4.448353 3.557893 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234997 8.256615 9.528872 9.938511 9.113510 37 H 8.326251 9.154273 10.513628 11.135756 10.472771 38 H 10.034518 10.646484 12.028877 12.830311 12.335240 39 H 8.101098 8.172870 9.469765 10.584740 10.536169 40 H 5.845679 6.097737 7.445944 8.444768 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176192 5.236972 4.263416 45 H 3.443758 4.433336 5.668852 6.124756 5.451766 46 H 3.360044 3.611745 4.716638 5.485265 5.324353 47 H 3.995958 4.611082 5.522629 5.913002 5.448146 48 H 2.664146 3.038889 3.795302 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717737 0.000000 33 H 2.931957 4.152748 0.000000 34 H 4.416208 5.388153 5.246167 0.000000 35 H 2.804243 7.004620 4.399277 3.488799 0.000000 36 H 7.763651 9.348730 8.016769 5.250623 5.199768 37 H 9.098694 9.414673 9.050794 5.696861 6.828817 38 H 10.984089 10.350841 10.832936 7.057688 8.936626 39 H 9.377376 8.349990 9.752850 4.963949 8.038071 40 H 7.067290 7.169655 7.724682 2.691065 5.585016 41 H 3.358320 5.064679 5.006610 3.154341 4.414027 42 H 3.376735 6.943394 5.222120 6.904326 5.947149 43 H 2.129379 6.934095 3.785004 6.532446 4.530451 44 H 2.971936 5.153367 2.541333 3.533707 2.451205 45 H 4.131000 4.682238 3.705228 2.395409 3.255556 46 H 4.353278 7.438481 6.391912 2.552966 3.054030 47 H 4.500953 8.579704 6.691639 3.837359 2.508585 48 H 3.199574 7.595320 5.774882 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844838 10.138311 7.348475 5.422741 42 H 10.993714 12.213761 13.900985 11.566757 9.466289 43 H 9.610307 11.099070 13.062637 11.485728 9.182442 44 H 5.522585 6.719451 8.685135 7.983115 5.777183 45 H 4.826471 5.503106 7.206576 6.318466 4.272219 46 H 5.800025 6.802177 8.358552 6.287350 3.970854 47 H 5.429671 6.936639 8.818352 7.499767 5.133097 48 H 6.718202 8.072417 9.857038 7.990543 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478312 7.181639 6.118505 1.767090 0.000000 46 H 3.371531 6.436932 6.187932 4.651630 4.331890 47 H 4.720234 6.816445 6.074745 4.766733 4.906392 48 H 3.315817 5.104016 4.705300 4.427656 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470363383 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071843144 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000009 -0.000020 0.000023 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2223. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3306 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000130 0.000005670 0.000002210 2 9 0.000002915 0.000004353 0.000001994 3 9 -0.000002757 -0.000002411 -0.000001273 4 8 -0.000001088 -0.000001333 -0.000000567 5 7 0.000004548 -0.000001376 0.000000053 6 7 0.000004647 -0.000003702 -0.000000723 7 7 0.000007314 -0.000003197 -0.000000353 8 7 -0.000001398 0.000001245 0.000000384 9 7 -0.000003621 -0.000007501 -0.000003317 10 6 0.000006229 -0.000004602 -0.000001092 11 6 0.000006523 -0.000000881 0.000000399 12 6 0.000003148 0.000000601 0.000000610 13 6 0.000000253 0.000000905 0.000000328 14 6 -0.000001006 0.000003203 0.000001110 15 6 -0.000004080 0.000003360 0.000000785 16 6 -0.000001081 0.000003183 0.000001099 17 6 -0.000000120 0.000004073 0.000001585 18 6 -0.000001184 0.000001605 0.000000543 19 6 -0.000003214 -0.000005864 -0.000002646 20 6 -0.000001685 -0.000000199 -0.000000322 21 6 -0.000000817 -0.000000039 -0.000000125 22 6 -0.000001463 -0.000001819 -0.000000890 23 6 -0.000002698 -0.000003984 -0.000001834 24 6 -0.000003493 -0.000004198 -0.000002172 25 6 -0.000002897 -0.000002393 -0.000001252 26 6 0.000000122 0.000000889 0.000000238 27 6 -0.000001343 -0.000000844 -0.000000384 28 6 -0.000001373 -0.000000709 -0.000000579 29 6 -0.000000046 0.000001030 0.000000422 30 6 0.000001333 0.000002718 0.000001342 31 6 0.000001554 0.000002469 0.000001068 32 1 0.000006596 -0.000006712 -0.000001761 33 1 0.000006897 0.000000886 0.000001205 34 1 -0.000001360 -0.000001157 -0.000000674 35 1 -0.000000086 0.000004729 0.000001831 36 1 0.000000134 0.000004848 0.000001903 37 1 0.000000158 0.000001593 0.000000629 38 1 -0.000000781 -0.000001697 -0.000000763 39 1 -0.000004418 -0.000005869 -0.000002804 40 1 -0.000003514 -0.000002547 -0.000001403 41 1 -0.000002303 -0.000002246 -0.000001130 42 1 -0.000000172 0.000001051 0.000000379 43 1 0.000002408 0.000004173 0.000001888 44 1 0.000004175 0.000002316 0.000001443 45 1 0.000003173 0.000000060 0.000000379 46 1 -0.000005052 0.000001782 0.000000064 47 1 -0.000004983 0.000005057 0.000001345 48 1 -0.000004225 0.000003480 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007501 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000160 RMS 0.000000046 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 118 DE= -2.91D-11 DEPred=-2.71D-11 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.69167416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Quartic linear search produced a step of -0.22268. Iteration 1 RMS(Cart)= 0.00001124 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 -0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 -0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 -0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 -0.00000 0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 0.00000 -0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 -0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 0.00000 -3.12098 D5 1.24371 -0.00000 0.00000 -0.00000 0.00000 1.24371 D6 -0.85111 0.00000 0.00000 -0.00000 0.00000 -0.85111 D7 -2.93437 0.00000 0.00000 -0.00000 0.00000 -2.93437 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13727 0.00000 -0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 -0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 -0.00000 0.00000 0.00000 0.08209 D14 -1.34745 -0.00000 -0.00001 0.00000 -0.00000 -1.34746 D15 2.79714 -0.00000 -0.00001 0.00000 -0.00001 2.79714 D16 0.75017 -0.00000 -0.00001 0.00000 -0.00001 0.75016 D17 1.70793 -0.00000 -0.00001 0.00000 -0.00000 1.70792 D18 -0.43066 -0.00000 -0.00001 0.00000 -0.00000 -0.43067 D19 -2.47764 -0.00000 -0.00001 0.00000 -0.00000 -2.47764 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 -0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.019826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706958 2 9 0 -1.697962 11.030860 3.033325 3 9 0 2.321140 9.169679 -0.074243 4 8 0 1.177307 8.315293 4.492335 5 7 0 1.079653 11.286661 4.980765 6 7 0 2.365461 11.070307 5.325479 7 7 0 2.158578 13.025057 4.211875 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577043 4.015026 12.028606 10 6 0 2.968313 12.140079 4.844089 11 6 0 0.977257 12.448361 4.315580 12 6 0 0.046925 10.313795 5.240857 13 6 0 0.063485 9.133603 4.239504 14 6 0 -1.258131 8.319260 4.395882 15 6 0 -1.262514 7.089587 3.487090 16 6 0 -1.427899 7.895378 5.824324 17 6 0 -2.170529 7.374854 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820725 4.525167 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209375 6.270729 10.078593 22 6 0 0.686360 5.659828 10.934075 23 6 0 1.889804 5.153211 10.432565 24 6 0 2.181367 5.264856 9.070392 25 6 0 1.275706 5.875499 8.223222 26 6 0 0.192757 9.629652 2.811896 27 6 0 1.221332 9.171602 1.995008 28 6 0 1.317702 9.627941 0.693629 29 6 0 0.424065 10.533396 0.153385 30 6 0 -0.604296 11.000365 0.960188 31 6 0 -0.697938 10.542414 2.259047 32 1 0 4.029009 12.289428 4.960243 33 1 0 0.037486 12.824272 3.946831 34 1 0 0.991857 7.854059 5.328287 35 1 0 -2.085133 8.975086 4.125314 36 1 0 -2.727360 7.232221 8.982017 37 1 0 -1.127583 6.672506 10.482511 38 1 0 0.464480 5.577923 11.988013 39 1 0 3.110676 4.872328 8.683991 40 1 0 1.494904 5.956707 7.169181 41 1 0 1.937671 8.464714 2.381695 42 1 0 0.534554 10.864839 -0.868148 43 1 0 -1.328838 11.713587 0.596346 44 1 0 -0.907545 10.831514 5.209454 45 1 0 0.199155 9.921028 6.243299 46 1 0 -0.412095 6.452172 3.721656 47 1 0 -2.178045 6.518125 3.627607 48 1 0 -1.197683 7.387416 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382616 3.401927 5.619253 3.012827 0.000000 6 N 6.201990 4.665505 5.724627 3.113830 1.348680 7 N 7.487706 4.498745 5.767250 4.819069 2.185702 8 N 2.551101 5.225474 7.390731 2.793670 4.523554 9 N 9.328374 12.568321 13.214640 9.002578 10.430038 10 C 7.364396 5.126729 5.782050 4.237973 2.077026 11 C 6.297023 3.287899 5.641482 4.141680 1.342573 12 C 3.966851 2.903793 5.893331 2.414966 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066396 5.789336 2.437351 3.822668 15 C 3.752967 3.991134 5.463739 2.909570 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301186 17 C 1.711870 6.243467 9.474307 4.990843 5.951760 18 C 2.538386 6.275022 8.760671 4.097474 5.467124 19 C 8.171589 11.458488 12.308219 7.974237 9.425888 20 C 3.975442 7.546955 9.488471 4.771023 6.242612 21 C 4.688197 8.631949 10.857601 6.108143 7.266981 22 C 6.059623 9.846565 11.669389 6.984879 8.201087 23 C 6.749036 10.107798 11.256602 6.767034 8.246070 24 C 6.283987 9.205551 9.944422 5.592129 7.362130 25 C 4.971896 7.896548 8.988463 4.458900 6.311309 26 C 5.204113 2.363733 3.615437 2.349629 2.869888 27 C 6.352222 3.613478 2.343370 2.640425 3.661733 28 C 7.503058 4.066521 1.344068 4.021558 4.602994 29 C 7.740924 3.611721 2.347430 4.930907 4.929585 30 C 6.833828 2.344127 3.602726 4.781191 4.368374 31 C 5.531209 1.355778 4.055056 3.669359 3.334889 32 H 8.283885 6.172132 6.164065 4.913745 3.115231 33 H 6.208950 2.657555 5.894078 4.682697 2.125883 34 H 4.138780 4.753320 5.717095 0.972596 3.451266 35 H 2.844880 2.359777 6.090106 3.348664 4.011364 36 H 2.442369 7.132760 10.547841 6.047869 6.851413 37 H 4.410473 8.649333 11.383085 6.625215 7.512092 38 H 6.753044 10.705004 12.721867 8.011647 9.059229 39 H 7.106786 9.642642 9.787607 5.758637 7.680013 40 H 4.915173 7.283319 7.966998 3.581801 5.776678 41 H 6.501286 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970603 5.889384 43 H 7.269891 2.557584 4.499277 5.745250 5.020580 44 H 3.696828 2.323798 6.411205 3.345480 2.051442 45 H 3.624965 3.890337 6.706615 2.569249 2.057723 46 H 4.223791 4.805377 5.409646 2.567366 5.213727 47 H 3.538327 4.576945 6.401336 3.903326 5.931489 48 H 4.648427 3.724847 4.678744 3.271838 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688059 0.000000 9 N 9.806979 12.012243 7.606818 0.000000 10 C 1.318931 1.355931 6.152072 10.862980 0.000000 11 C 2.201372 1.318656 5.760542 11.720529 2.082946 12 C 2.440303 3.587315 3.289155 9.910084 3.468032 13 C 3.198321 4.419682 2.953893 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715100 15 C 5.691045 6.889048 3.133096 10.287455 6.726723 16 C 4.971779 6.463467 1.301534 8.865647 6.189105 17 C 6.463478 8.097455 2.300813 7.744383 7.715980 18 C 5.740845 7.617400 1.376349 6.843739 7.045117 19 C 8.882427 11.095662 6.465062 1.159412 9.992824 20 C 6.220474 8.289009 2.455742 5.377784 7.515804 21 C 7.228957 9.254541 3.729602 4.819513 8.482158 22 C 7.971763 10.079782 4.867797 3.501346 9.180898 23 C 7.830747 10.036692 5.070827 2.586424 9.011691 24 C 6.910971 9.155677 4.228669 3.501574 8.108613 25 C 6.047355 8.245395 2.849238 4.820629 7.316311 26 C 3.621358 4.165714 4.409968 11.310401 4.258611 27 C 4.000768 4.543352 5.167454 11.524441 4.470018 28 C 4.963089 4.962411 6.510141 12.848780 5.124614 29 C 5.550482 5.068358 7.178638 13.908677 5.572911 30 C 5.280162 4.722957 6.658393 13.740031 5.398812 31 C 4.366474 4.258725 5.336325 12.503062 4.761972 32 H 2.094528 2.144695 6.882995 10.891821 1.077439 33 H 3.224364 2.146996 6.088919 12.467813 3.140531 34 H 3.497291 5.417272 1.961385 8.143442 4.744554 35 H 5.063411 5.866757 3.314893 10.914415 6.005924 36 H 7.351054 8.954530 3.340553 7.705683 8.581970 37 H 7.624761 9.511816 4.075893 5.620153 8.857907 38 H 8.841343 10.899453 5.825719 3.483152 10.018319 39 H 7.088715 9.347368 4.861800 3.484095 8.221029 40 H 5.505089 7.690754 2.492031 5.632002 6.768388 41 H 3.954489 4.918850 4.919464 10.749426 4.542456 42 H 6.461846 5.754183 8.247112 14.916532 6.338696 43 H 6.035425 5.191732 7.413518 14.629836 6.057286 44 H 3.283755 3.899732 3.763631 10.633761 4.107080 45 H 2.618418 4.195357 2.695668 8.930888 3.814474 46 H 5.622654 7.074708 2.924645 9.531963 6.711132 47 H 6.651960 7.841418 3.442849 10.486340 7.718238 48 H 5.879919 6.795551 4.132818 11.228169 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439242 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365699 2.892106 2.503813 1.499648 2.477763 17 C 7.054212 4.644512 4.772239 3.903890 4.682940 18 C 6.703040 4.263519 4.238404 3.656516 4.326022 19 C 10.730350 8.835955 8.881191 8.881434 9.192129 20 C 7.544410 5.242681 5.249832 4.912718 5.438198 21 C 8.531327 6.309973 6.508876 6.131034 6.725142 22 C 9.485424 7.381126 7.567851 7.321311 7.829426 23 C 9.563967 7.548620 7.585049 7.508323 7.869325 24 C 8.698325 6.686775 6.541415 6.558245 6.809054 25 C 7.652532 5.486608 5.287223 5.200079 5.508857 26 C 3.289624 2.527681 1.516853 2.516190 3.004268 27 C 4.022658 3.635846 2.525830 3.555055 3.567995 28 C 4.603173 4.771012 3.793503 4.696194 4.572109 29 C 4.614866 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702411 31 C 3.266227 3.081928 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.118992 6.635856 7.563646 33 H 1.077243 2.824373 3.702346 4.709076 5.898132 34 H 4.704614 2.636445 1.919520 2.479564 3.009420 35 H 4.634443 2.753588 2.157481 1.089609 2.153866 36 H 7.918834 5.584714 5.821984 4.936895 5.688615 37 H 8.707576 6.489483 6.815481 6.306814 7.009143 38 H 10.311744 8.253904 8.534813 8.253652 8.805301 39 H 9.001709 7.131010 6.870029 7.025361 7.144845 40 H 7.110033 4.979889 4.552432 4.566405 4.737569 41 H 4.531197 3.894718 2.722396 3.780377 3.654320 42 H 5.438250 6.153160 5.413612 6.115856 6.037390 43 H 4.437417 5.042185 4.676268 5.095383 5.453639 44 H 2.639258 1.086292 2.183254 2.663874 4.134556 45 H 3.272454 1.087350 2.157229 2.846453 4.213101 46 H 6.183634 4.175022 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722789 10.258272 6.734838 27 C 4.828129 7.187933 6.530314 10.534416 7.363125 28 C 6.071583 8.466924 7.874921 11.877296 8.739324 29 C 6.522918 8.911643 8.507866 12.898901 9.517924 30 C 5.829157 8.135073 7.910537 12.682325 9.047119 31 C 4.500093 6.782017 6.560214 11.426452 7.714711 32 H 7.059189 8.501303 7.732644 10.104567 8.038584 33 H 5.474150 7.182680 7.017645 11.440420 8.010786 34 H 2.470421 4.214247 3.203600 7.088304 3.802832 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718491 2.721968 4.570564 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847978 7.102674 6.268744 9.801504 6.920581 42 H 7.580111 9.971404 9.579875 13.921220 10.586379 43 H 6.474587 8.684630 8.601608 13.555098 9.809002 44 H 3.044622 4.662559 4.599605 9.535423 5.744023 45 H 2.631749 3.929837 3.455190 7.854339 4.314522 46 H 2.745162 4.782411 4.140499 8.473146 5.014423 47 H 2.699094 4.526505 4.395808 9.382223 5.560875 48 H 3.427876 5.713618 5.374983 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015545 9.053891 8.999617 7.885099 6.674495 27 C 8.706683 9.619027 9.369455 8.139127 7.046835 28 C 10.083670 11.000512 10.733005 9.484334 8.412928 29 C 10.820413 11.834008 11.694286 10.505172 9.356472 30 C 10.279627 11.387078 11.407702 10.316559 9.085720 31 C 8.923637 10.050475 10.126516 9.085012 7.826030 32 H 8.965832 9.529511 9.243814 8.345761 7.704946 33 H 8.978216 10.028553 10.214744 9.380398 8.252644 34 H 5.149301 6.027673 5.844189 4.703430 3.517942 35 H 6.802466 8.064201 8.377844 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289039 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705450 7.418702 6.423836 42 H 11.894974 12.899909 12.734422 11.525900 10.396914 43 H 10.990492 12.148155 12.253546 11.212365 9.951691 44 H 6.707959 7.877700 8.206655 7.445529 6.197698 45 H 5.310467 6.355987 6.568129 5.796685 4.630913 46 H 6.362756 7.338488 7.212651 6.061743 4.842036 47 H 6.749229 7.894680 8.044740 7.085129 5.784551 48 H 7.780713 8.868343 8.852768 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138739 5.137753 5.713028 6.259805 6.255369 33 H 3.393786 4.307331 4.736961 4.448347 3.557887 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234995 8.256614 9.528871 9.938510 9.113509 37 H 8.326245 9.154266 10.513621 11.135750 10.472766 38 H 10.034514 10.646478 12.028871 12.830306 12.335237 39 H 8.101104 8.172874 9.469768 10.584744 10.536175 40 H 5.845687 6.097742 7.445948 8.444772 8.270231 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360043 3.611744 4.716637 5.485264 5.324351 47 H 3.995959 4.611083 5.522629 5.913002 5.448145 48 H 2.664147 3.038891 3.795303 4.214920 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717740 0.000000 33 H 2.931952 4.152748 0.000000 34 H 4.416208 5.388158 5.246166 0.000000 35 H 2.804243 7.004620 4.399272 3.488799 0.000000 36 H 7.763650 9.348719 8.016764 5.250620 5.199769 37 H 9.098689 9.414654 9.050785 5.696852 6.828816 38 H 10.984087 10.350831 10.832935 7.057681 8.936625 39 H 9.377384 8.350030 9.752875 4.963956 8.038071 40 H 7.067297 7.169690 7.724704 2.691076 5.585016 41 H 3.358320 5.064685 5.006605 3.154341 4.414027 42 H 3.376735 6.943400 5.222114 6.904326 5.947150 43 H 2.129379 6.934098 3.784999 6.532446 4.530451 44 H 2.971938 5.153367 2.541335 3.533707 2.451203 45 H 4.131001 4.682236 3.705230 2.395409 3.255555 46 H 4.353276 7.438485 6.391908 2.552965 3.054030 47 H 4.500953 8.579707 6.691634 3.837357 2.508586 48 H 3.199573 7.595326 5.774876 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844830 10.138303 7.348477 5.422745 42 H 10.993714 12.213755 13.900980 11.566760 9.466292 43 H 9.610306 11.099066 13.062635 11.485735 9.182448 44 H 5.522578 6.719442 8.685132 7.983132 5.777199 45 H 4.826464 5.503094 7.206572 6.318489 4.272243 46 H 5.800028 6.802179 8.358549 6.287335 3.970838 47 H 5.429676 6.936643 8.818350 7.499749 5.133078 48 H 6.718205 8.072418 9.857036 7.990532 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478311 7.181640 6.118506 1.767090 0.000000 46 H 3.371531 6.436931 6.187930 4.651629 4.331890 47 H 4.720236 6.816445 6.074745 4.766732 4.906391 48 H 3.315820 5.104015 4.705298 4.427655 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 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 3134.6469570656 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071050418 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 765. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000141 0.000005734 0.000002245 2 9 0.000002883 0.000004304 0.000002020 3 9 -0.000002771 -0.000002412 -0.000001251 4 8 -0.000001037 -0.000001287 -0.000000652 5 7 0.000004791 -0.000001258 0.000000122 6 7 0.000004583 -0.000003682 -0.000000855 7 7 0.000007429 -0.000003059 -0.000000260 8 7 -0.000001437 0.000001249 0.000000256 9 7 -0.000003636 -0.000007447 -0.000003316 10 6 0.000006216 -0.000004758 -0.000001059 11 6 0.000006426 -0.000000970 0.000000368 12 6 0.000003177 0.000000618 0.000000602 13 6 0.000000195 0.000000745 0.000000332 14 6 -0.000001125 0.000003179 0.000001101 15 6 -0.000004011 0.000003417 0.000000834 16 6 -0.000000906 0.000003160 0.000001141 17 6 -0.000000356 0.000004017 0.000001506 18 6 -0.000001082 0.000001753 0.000000490 19 6 -0.000003291 -0.000005855 -0.000002742 20 6 -0.000001615 -0.000000270 -0.000000258 21 6 -0.000000878 -0.000000001 -0.000000079 22 6 -0.000001337 -0.000001925 -0.000000914 23 6 -0.000002618 -0.000004013 -0.000001848 24 6 -0.000003438 -0.000004214 -0.000001967 25 6 -0.000002889 -0.000002411 -0.000001286 26 6 0.000000198 0.000000807 0.000000366 27 6 -0.000001248 -0.000000875 -0.000000511 28 6 -0.000001317 -0.000000771 -0.000000451 29 6 -0.000000062 0.000001028 0.000000387 30 6 0.000001344 0.000002772 0.000001198 31 6 0.000001383 0.000002670 0.000001179 32 1 0.000006594 -0.000006707 -0.000001791 33 1 0.000006829 0.000000904 0.000001175 34 1 -0.000001365 -0.000001214 -0.000000630 35 1 -0.000000136 0.000004728 0.000001799 36 1 0.000000118 0.000004841 0.000001887 37 1 0.000000161 0.000001565 0.000000619 38 1 -0.000000799 -0.000001708 -0.000000752 39 1 -0.000004449 -0.000005824 -0.000002793 40 1 -0.000003520 -0.000002506 -0.000001405 41 1 -0.000002313 -0.000002259 -0.000001156 42 1 -0.000000181 0.000001055 0.000000375 43 1 0.000002430 0.000004156 0.000001906 44 1 0.000004063 0.000002377 0.000001429 45 1 0.000003137 0.000000032 0.000000403 46 1 -0.000005043 0.000001759 0.000000071 47 1 -0.000005002 0.000005050 0.000001339 48 1 -0.000004237 0.000003507 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007447 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000117 RMS 0.000000023 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= 9.09D-13 DEPred=-1.02D-11 R=-8.92D-02 Trust test=-8.92D-02 RLast= 2.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-7.12821130D-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= 2.25837616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.505061D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103179 6.706958 2 9 0 -1.697964 11.030862 3.033324 3 9 0 2.321134 9.169676 -0.074245 4 8 0 1.177307 8.315297 4.492335 5 7 0 1.079655 11.286660 4.980767 6 7 0 2.365459 11.070306 5.325492 7 7 0 2.158589 13.025050 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015030 12.028606 10 6 0 2.968317 12.140074 4.844101 11 6 0 0.977266 12.448356 4.315575 12 6 0 0.046923 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258132 8.319261 4.395882 15 6 0 -1.262512 7.089588 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820727 4.525169 11.313081 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209377 6.270723 10.078592 22 6 0 0.686358 5.659823 10.934074 23 6 0 1.889805 5.153212 10.432564 24 6 0 2.181370 5.264863 9.070392 25 6 0 1.275708 5.875505 8.223222 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221329 9.171602 1.995007 28 6 0 1.317697 9.627940 0.693627 29 6 0 0.424061 10.533394 0.153383 30 6 0 -0.604300 11.000365 0.960186 31 6 0 -0.697941 10.542415 2.259046 32 1 0 4.029013 12.289421 4.960261 33 1 0 0.037499 12.824267 3.946817 34 1 0 0.991856 7.854061 5.328286 35 1 0 -2.085135 8.975086 4.125313 36 1 0 -2.727361 7.232220 8.982017 37 1 0 -1.127588 6.672495 10.482509 38 1 0 0.464476 5.577914 11.988010 39 1 0 3.110682 4.872340 8.683992 40 1 0 1.494909 5.956717 7.169182 41 1 0 1.937667 8.464714 2.381694 42 1 0 0.534549 10.864836 -0.868150 43 1 0 -1.328842 11.713587 0.596344 44 1 0 -0.907546 10.831519 5.209451 45 1 0 0.199150 9.921030 6.243299 46 1 0 -0.412092 6.452173 3.721658 47 1 0 -2.178042 6.518124 3.627608 48 1 0 -1.197681 7.387416 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382616 3.401931 5.619257 3.012823 0.000000 6 N 6.201985 4.665512 5.724642 3.113829 1.348680 7 N 7.487708 4.498753 5.767249 4.819061 2.185702 8 N 2.551101 5.225476 7.390730 2.793670 4.523553 9 N 9.328374 12.568323 13.214639 9.002578 10.430033 10 C 7.364393 5.126738 5.782062 4.237969 2.077026 11 C 6.297027 3.287904 5.641476 4.141672 1.342573 12 C 3.966851 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752968 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301186 17 C 1.711870 6.243468 9.474306 4.990843 5.951760 18 C 2.538386 6.275024 8.760670 4.097475 5.467123 19 C 8.171589 11.458490 12.308218 7.974238 9.425884 20 C 3.975443 7.546957 9.488470 4.771024 6.242611 21 C 4.688197 8.631953 10.857602 6.108145 7.266983 22 C 6.059623 9.846568 11.669390 6.984881 8.201088 23 C 6.749036 10.107800 11.256602 6.767034 8.246067 24 C 6.283988 9.205552 9.944420 5.592128 7.362123 25 C 4.971897 7.896549 8.988462 4.458899 6.311303 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531209 1.355778 4.055056 3.669359 3.334894 32 H 8.283881 6.172142 6.164083 4.913741 3.115231 33 H 6.208958 2.657556 5.894063 4.682688 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132761 10.547840 6.047869 6.851412 37 H 4.410473 8.649338 11.383087 6.625219 7.512097 38 H 6.753044 10.705008 12.721869 8.011650 9.059232 39 H 7.106786 9.642641 9.787605 5.758635 7.680003 40 H 4.915174 7.283318 7.966994 3.581798 5.776668 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889390 43 H 7.269892 2.557584 4.499277 5.745250 5.020587 44 H 3.696831 2.323796 6.411204 3.345480 2.051442 45 H 3.624961 3.890336 6.706617 2.569249 2.057722 46 H 4.223791 4.805379 5.409642 2.567364 5.213725 47 H 3.538328 4.576948 6.401331 3.903325 5.931490 48 H 4.648428 3.724850 4.678739 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688057 0.000000 9 N 9.806966 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862965 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691046 6.889046 3.133094 10.287453 6.726723 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463471 8.097456 2.300813 7.744383 7.715976 18 C 5.740838 7.617399 1.376349 6.843739 7.045111 19 C 8.882415 11.095653 6.465062 1.159412 9.992810 20 C 6.220465 8.289006 2.455743 5.377784 7.515796 21 C 7.228951 9.254542 3.729603 4.819513 8.482153 22 C 7.971756 10.079781 4.867797 3.501345 9.180891 23 C 7.830736 10.036685 5.070827 2.586423 9.011679 24 C 6.910957 9.155665 4.228669 3.501574 8.108598 25 C 6.047342 8.245385 2.849238 4.820629 7.316297 26 C 3.621367 4.165714 4.409969 11.310402 4.258617 27 C 4.000780 4.543350 5.167453 11.524441 4.470026 28 C 4.963104 4.962412 6.510140 12.848780 5.124626 29 C 5.550498 5.068363 7.178638 13.908678 5.572925 30 C 5.280176 4.722964 6.658393 13.740031 5.398826 31 C 4.366484 4.258731 5.336326 12.503063 4.761982 32 H 2.094528 2.144695 6.882988 10.891800 1.077439 33 H 3.224364 2.146997 6.088922 12.467813 3.140531 34 H 3.497288 5.417266 1.961385 8.143442 4.744549 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351047 8.954531 3.340553 7.705684 8.581965 37 H 7.624758 9.511822 4.075894 5.620153 8.857907 38 H 8.841337 10.899455 5.825719 3.483151 10.018314 39 H 7.088699 9.347351 4.861800 3.484095 8.221009 40 H 5.505074 7.690739 2.492030 5.632001 6.768371 41 H 3.954499 4.918845 4.919463 10.749426 4.542461 42 H 6.461862 5.754189 8.247112 14.916533 6.338712 43 H 6.035438 5.191742 7.413519 14.629836 6.057301 44 H 3.283755 3.899733 3.763636 10.633765 4.107080 45 H 2.618415 4.195357 2.695669 8.930890 3.814472 46 H 5.622652 7.074703 2.924642 9.531960 6.711129 47 H 6.651960 7.841417 3.442846 10.486338 7.718237 48 H 5.879922 6.795550 4.132816 11.228167 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054216 4.644513 4.772240 3.903890 4.682939 18 C 6.703042 4.263521 4.238405 3.656516 4.326020 19 C 10.730346 8.835956 8.881192 8.881434 9.192127 20 C 7.544411 5.242683 5.249833 4.912718 5.438196 21 C 8.531333 6.309978 6.508878 6.131035 6.725140 22 C 9.485428 7.381130 7.567853 7.321312 7.829423 23 C 9.563965 7.548622 7.585050 7.508323 7.869324 24 C 8.698318 6.686774 6.541414 6.558245 6.809052 25 C 7.652526 5.486607 5.287222 5.200079 5.508856 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022651 3.635847 2.525830 3.555054 3.567991 28 C 4.603167 4.771013 3.793503 4.696193 4.572106 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702340 4.709076 5.898129 34 H 4.704609 2.636446 1.919520 2.479563 3.009417 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918839 5.584716 5.821984 4.936894 5.688614 37 H 8.707586 6.489490 6.815485 6.306815 7.009140 38 H 10.311751 8.253910 8.534816 8.253653 8.805298 39 H 9.001697 7.131007 6.870028 7.025360 7.144844 40 H 7.110022 4.979885 4.552430 4.566404 4.737569 41 H 4.531189 3.894719 2.722396 3.780375 3.654315 42 H 5.438248 6.153161 5.413612 6.115855 6.037388 43 H 4.437420 5.042185 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071582 8.466924 7.874920 11.877296 8.739324 29 C 6.522917 8.911642 8.507866 12.898901 9.517925 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782018 6.560216 11.426453 7.714713 32 H 7.059185 8.501296 7.732636 10.104547 8.038573 33 H 5.474153 7.182689 7.017651 11.440421 8.010791 34 H 2.470420 4.214247 3.203600 7.088305 3.802833 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268743 9.801504 6.920581 42 H 7.580111 9.971404 9.579875 13.921220 10.586380 43 H 6.474588 8.684631 8.601610 13.555099 9.809004 44 H 3.044626 4.662565 4.599610 9.535426 5.744029 45 H 2.631746 3.929835 3.455190 7.854340 4.314524 46 H 2.745161 4.782409 4.140496 8.473144 5.014420 47 H 2.699094 4.526504 4.395805 9.382220 5.560872 48 H 3.427876 5.713617 5.374981 10.150568 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885099 6.674495 27 C 8.706685 9.619028 9.369455 8.139126 7.046834 28 C 10.083671 11.000513 10.733005 9.484333 8.412926 29 C 10.820415 11.834010 11.694287 10.505171 9.356471 30 C 10.279630 11.387081 11.407704 10.316558 9.085720 31 C 8.923640 10.050478 10.126517 9.085012 7.826030 32 H 8.965823 9.529499 9.243797 8.345740 7.704928 33 H 8.978226 10.028561 10.214746 9.380395 8.252642 34 H 5.149303 6.027675 5.844190 4.703430 3.517941 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087155 8.705450 7.418701 6.423834 42 H 11.894976 12.899911 12.734423 11.525899 10.396912 43 H 10.990495 12.148158 12.253548 11.212365 9.951690 44 H 6.707967 7.877707 8.206659 7.445531 6.197700 45 H 5.310471 6.355991 6.568131 5.796684 4.630912 46 H 6.362753 7.338484 7.212648 6.061741 4.842034 47 H 6.749225 7.894676 8.044737 7.085128 5.784550 48 H 7.780711 8.868341 8.852766 7.736745 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137764 5.713045 6.259824 6.255386 33 H 3.393775 4.307317 4.736947 4.448334 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528870 9.938510 9.113510 37 H 8.326249 9.154269 10.513624 11.135754 10.472770 38 H 10.034517 10.646480 12.028873 12.830309 12.335240 39 H 8.101102 8.172871 9.469765 10.584742 10.536173 40 H 5.845684 6.097739 7.445945 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388153 5.246161 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763651 9.348711 8.016774 5.250620 5.199769 37 H 9.098694 9.414649 9.050801 5.696855 6.828818 38 H 10.984090 10.350822 10.832947 7.057684 8.936627 39 H 9.377382 8.350005 9.752867 4.963955 8.038071 40 H 7.067295 7.169669 7.724696 2.691073 5.585016 41 H 3.358320 5.064694 5.006591 3.154340 4.414026 42 H 3.376735 6.943421 5.222101 6.904326 5.947149 43 H 2.129379 6.934116 3.784992 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395411 3.255554 46 H 4.353277 7.438482 6.391902 2.552961 3.054030 47 H 4.500953 8.579707 6.691634 3.837354 2.508586 48 H 3.199574 7.595329 5.774871 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844832 10.138305 7.348474 5.422742 42 H 10.993714 12.213758 13.900983 11.566758 9.466289 43 H 9.610307 11.099070 13.062639 11.485733 9.182446 44 H 5.522584 6.719452 8.685141 7.983132 5.777199 45 H 4.826462 5.503101 7.206578 6.318486 4.272239 46 H 5.800027 6.802175 8.358545 6.287334 3.970838 47 H 5.429675 6.936638 8.818346 7.499749 5.133078 48 H 6.718204 8.072416 9.857033 7.990531 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436929 6.187931 4.651631 4.331888 47 H 4.720231 6.816444 6.074746 4.766735 4.906389 48 H 3.315815 5.104014 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468636118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070115909 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2751 395. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3531 3333. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000113 0.000005687 0.000002209 2 9 0.000002913 0.000004288 0.000002004 3 9 -0.000002782 -0.000002396 -0.000001243 4 8 -0.000001089 -0.000001318 -0.000000605 5 7 0.000004917 -0.000001434 0.000000197 6 7 0.000004425 -0.000003645 -0.000000995 7 7 0.000007606 -0.000003005 -0.000000317 8 7 -0.000001510 0.000001339 0.000000239 9 7 -0.000003697 -0.000007428 -0.000003371 10 6 0.000006206 -0.000004749 -0.000001040 11 6 0.000006319 -0.000000984 0.000000507 12 6 0.000003184 0.000000651 0.000000584 13 6 0.000000251 0.000000788 0.000000349 14 6 -0.000001157 0.000003177 0.000001116 15 6 -0.000004032 0.000003383 0.000000827 16 6 -0.000000816 0.000003076 0.000001161 17 6 -0.000000334 0.000004074 0.000001575 18 6 -0.000001077 0.000001710 0.000000395 19 6 -0.000003099 -0.000005967 -0.000002557 20 6 -0.000001591 -0.000000267 -0.000000257 21 6 -0.000000912 -0.000000011 -0.000000088 22 6 -0.000001387 -0.000001860 -0.000000885 23 6 -0.000002690 -0.000003972 -0.000001917 24 6 -0.000003467 -0.000004220 -0.000002065 25 6 -0.000002885 -0.000002370 -0.000001295 26 6 0.000000189 0.000000824 0.000000358 27 6 -0.000001250 -0.000000851 -0.000000522 28 6 -0.000001308 -0.000000781 -0.000000451 29 6 -0.000000069 0.000001028 0.000000386 30 6 0.000001377 0.000002753 0.000001183 31 6 0.000001381 0.000002650 0.000001221 32 1 0.000006580 -0.000006685 -0.000001788 33 1 0.000006791 0.000000919 0.000001158 34 1 -0.000001304 -0.000001187 -0.000000628 35 1 -0.000000127 0.000004759 0.000001822 36 1 0.000000126 0.000004845 0.000001905 37 1 0.000000165 0.000001585 0.000000620 38 1 -0.000000788 -0.000001702 -0.000000733 39 1 -0.000004443 -0.000005857 -0.000002798 40 1 -0.000003537 -0.000002529 -0.000001399 41 1 -0.000002304 -0.000002256 -0.000001150 42 1 -0.000000184 0.000001058 0.000000383 43 1 0.000002418 0.000004163 0.000001904 44 1 0.000004072 0.000002330 0.000001405 45 1 0.000003134 0.000000076 0.000000384 46 1 -0.000005079 0.000001772 0.000000057 47 1 -0.000005006 0.000005039 0.000001329 48 1 -0.000004241 0.000003500 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007606 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000031 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= -8.19D-12 DEPred=-1.51D-12 R= 5.44D+00 Trust test= 5.44D+00 RLast= 2.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.52914732D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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=-6.263507D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103187 6.706959 2 9 0 -1.697964 11.030857 3.033324 3 9 0 2.321146 9.169688 -0.074240 4 8 0 1.177309 8.315294 4.492336 5 7 0 1.079647 11.286662 4.980767 6 7 0 2.365455 11.070310 5.325476 7 7 0 2.158565 13.025064 4.211880 8 7 0 -0.480507 7.326294 6.511772 9 7 0 3.577039 4.015020 12.028605 10 6 0 2.968303 12.140086 4.844088 11 6 0 0.977245 12.448364 4.315587 12 6 0 0.046921 10.313792 5.240858 13 6 0 0.063485 9.133602 4.239504 14 6 0 -1.258129 8.319255 4.395879 15 6 0 -1.262504 7.089581 3.487089 16 6 0 -1.427898 7.895375 5.824321 17 6 0 -2.170526 7.374863 8.072291 18 6 0 -0.877204 7.027841 7.795474 19 6 0 2.820722 4.525162 11.313080 20 6 0 0.069098 6.385311 8.712489 21 6 0 -0.209364 6.270751 10.078596 22 6 0 0.686370 5.659848 10.934078 23 6 0 1.889802 5.153207 10.432564 24 6 0 2.181354 5.264829 9.070386 25 6 0 1.275694 5.875474 8.223216 26 6 0 0.192758 9.629652 2.811896 27 6 0 1.221336 9.171605 1.995009 28 6 0 1.317707 9.627947 0.693631 29 6 0 0.424069 10.533400 0.153386 30 6 0 -0.604295 11.000367 0.960189 31 6 0 -0.697938 10.542414 2.259047 32 1 0 4.029000 12.289437 4.960239 33 1 0 0.037472 12.824274 3.946842 34 1 0 0.991858 7.854056 5.328285 35 1 0 -2.085132 8.975078 4.125308 36 1 0 -2.727355 7.232235 8.982020 37 1 0 -1.127562 6.672549 10.482517 38 1 0 0.464499 5.577963 11.988019 39 1 0 3.110654 4.872282 8.683982 40 1 0 1.494883 5.956664 7.169172 41 1 0 1.937675 8.464719 2.381696 42 1 0 0.534559 10.864846 -0.868145 43 1 0 -1.328837 11.713588 0.596347 44 1 0 -0.907550 10.831508 5.209456 45 1 0 0.199154 9.921024 6.243299 46 1 0 -0.412086 6.452167 3.721661 47 1 0 -2.178036 6.518117 3.627602 48 1 0 -1.197668 7.387409 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849531 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647050 4.215471 4.784556 0.000000 5 N 5.382603 3.401924 5.619253 3.012827 0.000000 6 N 6.201980 4.665501 5.724620 3.113828 1.348680 7 N 7.487691 4.498741 5.767252 4.819071 2.185702 8 N 2.551101 5.225474 7.390732 2.793671 4.523557 9 N 9.328373 12.568321 13.214641 9.002578 10.430042 10 C 7.364384 5.126725 5.782044 4.237973 2.077026 11 C 6.297007 3.287897 5.641487 4.141683 1.342573 12 C 3.966839 2.903793 5.893331 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789336 2.437351 3.822668 15 C 3.752974 3.991138 5.463741 2.909568 5.033114 16 C 1.731166 4.206405 7.104381 2.955947 4.301185 17 C 1.711870 6.243460 9.474307 4.990841 5.951749 18 C 2.538386 6.275019 8.760671 4.097473 5.467120 19 C 8.171588 11.458488 12.308220 7.974237 9.425891 20 C 3.975442 7.546954 9.488471 4.771023 6.242611 21 C 4.688197 8.631940 10.857596 6.108135 7.266964 22 C 6.059623 9.846557 11.669385 6.984873 8.201074 23 C 6.749036 10.107798 11.256603 6.767034 8.246072 24 C 6.283987 9.205558 9.944428 5.592136 7.362148 25 C 4.971896 7.896555 8.988470 4.458909 6.311328 26 C 5.204109 2.363733 3.615437 2.349629 2.869887 27 C 6.352220 3.613479 2.343370 2.640426 3.661733 28 C 7.503056 4.066521 1.344068 4.021558 4.602993 29 C 7.740921 3.611721 2.347430 4.930908 4.929583 30 C 6.833824 2.344127 3.602726 4.781191 4.368371 31 C 5.531203 1.355778 4.055056 3.669359 3.334887 32 H 8.283874 6.172126 6.164056 4.913744 3.115231 33 H 6.208932 2.657555 5.894088 4.682701 2.125883 34 H 4.138778 4.753320 5.717095 0.972596 3.451269 35 H 2.844880 2.359778 6.090104 3.348664 4.011366 36 H 2.442369 7.132752 10.547841 6.047866 6.851399 37 H 4.410473 8.649316 11.383076 6.625203 7.512061 38 H 6.753044 10.704992 12.721860 8.011638 9.059207 39 H 7.106785 9.642654 9.787619 5.758650 7.680043 40 H 4.915172 7.283333 7.967010 3.581821 5.776713 41 H 6.501285 4.497505 2.583729 2.248396 3.931252 42 H 8.764868 4.498131 2.587612 5.970603 5.889382 43 H 7.269886 2.557584 4.499277 5.745250 5.020577 44 H 3.696811 2.323799 6.411207 3.345479 2.051442 45 H 3.624954 3.890337 6.706614 2.569247 2.057723 46 H 4.223796 4.805382 5.409653 2.567365 5.213728 47 H 3.538341 4.576948 6.401336 3.903326 5.931489 48 H 4.648435 3.724854 4.678742 3.271832 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688062 0.000000 9 N 9.806987 12.012250 7.606818 0.000000 10 C 1.318931 1.355931 6.152077 10.862989 0.000000 11 C 2.201372 1.318656 5.760544 11.720532 2.082946 12 C 2.440303 3.587315 3.289156 9.910084 3.468032 13 C 3.198319 4.419683 2.953894 9.960675 4.224031 14 C 4.643578 5.818272 2.463264 10.008187 5.715100 15 C 5.691043 6.889049 3.133091 10.287449 6.726721 16 C 4.971779 6.463466 1.301534 8.865647 6.189104 17 C 6.463470 8.097442 2.300813 7.744383 7.715971 18 C 5.740844 7.617396 1.376349 6.843739 7.045116 19 C 8.882434 11.095667 6.465062 1.159412 9.992833 20 C 6.220476 8.289008 2.455742 5.377784 7.515806 21 C 7.228942 9.254522 3.729601 4.819513 8.482142 22 C 7.971752 10.079767 4.867796 3.501345 9.180886 23 C 7.830753 10.036696 5.070827 2.586424 9.011698 24 C 6.910995 9.155700 4.228670 3.501574 8.108640 25 C 6.047380 8.245418 2.849239 4.820629 7.316337 26 C 3.621353 4.165714 4.409969 11.310402 4.258607 27 C 4.000763 4.543353 5.167455 11.524442 4.470014 28 C 4.963082 4.962411 6.510141 12.848781 5.124608 29 C 5.550475 5.068356 7.178639 13.908678 5.572903 30 C 5.280155 4.722953 6.658393 13.740031 5.398804 31 C 4.366468 4.258723 5.336325 12.503062 4.761966 32 H 2.094528 2.144695 6.883000 10.891834 1.077439 33 H 3.224364 2.146997 6.088920 12.467814 3.140531 34 H 3.497295 5.417277 1.961386 8.143442 4.744558 35 H 5.063411 5.866758 3.314893 10.914416 6.005924 36 H 7.351044 8.954514 3.340554 7.705682 8.581958 37 H 7.624732 9.511780 4.075890 5.620153 8.857875 38 H 8.841323 10.899427 5.825718 3.483151 10.018295 39 H 7.088754 9.347407 4.861801 3.484095 8.221071 40 H 5.505133 7.690795 2.492033 5.632002 6.768433 41 H 3.954484 4.918853 4.919465 10.749427 4.542454 42 H 6.461838 5.754181 8.247113 14.916533 6.338687 43 H 6.035418 5.191726 7.413519 14.629836 6.057278 44 H 3.283756 3.899731 3.763631 10.633760 4.107080 45 H 2.618420 4.195357 2.695670 8.930888 3.814474 46 H 5.622652 7.074711 2.924637 9.531953 6.711132 47 H 6.651958 7.841418 3.442846 10.486336 7.718236 48 H 5.879913 6.795551 4.132813 11.228161 6.761118 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439243 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866809 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503812 1.499648 2.477763 17 C 7.054198 4.644501 4.772235 3.903890 4.682944 18 C 6.703035 4.263514 4.238402 3.656516 4.326020 19 C 10.730352 8.835955 8.881191 8.881433 9.192123 20 C 7.544408 5.242678 5.249831 4.912717 5.438195 21 C 8.531308 6.309958 6.508868 6.131032 6.725143 22 C 9.485409 7.381114 7.567845 7.321309 7.829425 23 C 9.563968 7.548620 7.585049 7.508322 7.869320 24 C 8.698343 6.686787 6.541422 6.558245 6.809044 25 C 7.652550 5.486621 5.287231 5.200080 5.508848 26 C 3.289626 2.527681 1.516853 2.516190 3.004270 27 C 4.022662 3.635846 2.525830 3.555056 3.567995 28 C 4.603176 4.771012 3.793503 4.696194 4.572111 29 C 4.614868 5.106157 4.334260 5.072570 5.081141 30 C 3.982042 4.384016 3.832055 4.406793 4.702415 31 C 3.266227 3.081928 2.546905 3.134054 3.707948 32 H 3.123147 4.454084 5.118990 6.635855 7.563643 33 H 1.077243 2.824373 3.702349 4.709077 5.898137 34 H 4.704619 2.636447 1.919520 2.479563 3.009414 35 H 4.634444 2.753590 2.157482 1.089609 2.153866 36 H 7.918817 5.584702 5.821980 4.936895 5.688621 37 H 8.707541 6.489457 6.815467 6.306810 7.009147 38 H 10.311719 8.253886 8.534803 8.253649 8.805302 39 H 9.001740 7.131030 6.870041 7.025362 7.144832 40 H 7.110068 4.979915 4.552449 4.566406 4.737554 41 H 4.531202 3.894718 2.722396 3.780377 3.654319 42 H 5.438251 6.153159 5.413612 6.115857 6.037394 43 H 4.437415 5.042184 4.676268 5.095384 5.453644 44 H 2.639257 1.086292 2.183255 2.663874 4.134557 45 H 3.272453 1.087350 2.157229 2.846454 4.213100 46 H 6.183638 4.175021 2.772079 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818368 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427012 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192007 5.722788 10.258273 6.734838 27 C 4.828129 7.187932 6.530313 10.534416 7.363126 28 C 6.071584 8.466923 7.874920 11.877297 8.739324 29 C 6.522918 8.911641 8.507865 12.898901 9.517924 30 C 5.829157 8.135070 7.910535 12.682325 9.047118 31 C 4.500092 6.782013 6.560212 11.426452 7.714710 32 H 7.059189 8.501295 7.732644 10.104578 8.038588 33 H 5.474147 7.182664 7.017638 11.440420 8.010782 34 H 2.470420 4.214246 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718493 2.721968 4.570564 2.155806 38 H 6.851477 5.050260 4.634624 2.667530 3.396653 39 H 6.157532 5.876047 4.619403 2.667716 3.397224 40 H 3.756311 4.032634 2.677026 4.580287 2.144395 41 H 4.847979 7.102673 6.268744 9.801505 6.920582 42 H 7.580112 9.971403 9.579874 13.921221 10.586379 43 H 6.474587 8.684625 8.601607 13.555098 9.809002 44 H 3.044618 4.662546 4.599598 9.535421 5.744018 45 H 2.631747 3.929826 3.455185 7.854338 4.314519 46 H 2.745160 4.782412 4.140494 8.473137 5.014417 47 H 2.699096 4.526515 4.395810 9.382219 5.560874 48 H 3.427877 5.713622 5.374981 10.150562 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053885 8.999617 7.885106 6.674503 27 C 8.706677 9.619022 9.369455 8.139133 7.046843 28 C 10.083664 11.000507 10.733005 9.484340 8.412935 29 C 10.820407 11.834003 11.694287 10.505179 9.356479 30 C 10.279620 11.387072 11.407703 10.316566 9.085727 31 C 8.923629 10.050468 10.126516 9.085018 7.826037 32 H 8.965817 9.529500 9.243824 8.345791 7.704975 33 H 8.978195 10.028536 10.214743 9.380413 8.252659 34 H 5.149295 6.027668 5.844189 4.703437 3.517950 35 H 6.802465 8.064200 8.377844 7.511501 6.139670 36 H 2.909847 4.235144 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286467 9.087150 8.705450 7.418709 6.423843 42 H 11.894968 12.899904 12.734423 11.525906 10.396920 43 H 10.990484 12.148148 12.253546 11.212371 9.951698 44 H 6.707943 7.877686 8.206652 7.445537 6.197707 45 H 5.310450 6.355974 6.568128 5.796696 4.630927 46 H 6.362754 7.338483 7.212642 6.061729 4.842022 47 H 6.749236 7.894685 8.044737 7.085119 5.784540 48 H 7.780712 8.868341 8.852760 7.736736 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138734 5.137747 5.713019 6.259794 6.255359 33 H 3.393792 4.307339 4.736970 4.448355 3.557892 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938214 4.876675 4.949810 4.038892 36 H 7.234992 8.256612 9.528870 9.938508 9.113505 37 H 8.326232 9.154255 10.513611 11.135738 10.472752 38 H 10.034504 10.646469 12.028863 12.830297 12.335227 39 H 8.101116 8.172886 9.469779 10.584756 10.536187 40 H 5.845702 6.097757 7.445962 8.444786 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197630 5.176196 5.236976 4.263419 45 H 3.443758 4.433334 5.668851 6.124756 5.451767 46 H 3.360048 3.611750 4.716644 5.485272 5.324359 47 H 3.995959 4.611083 5.522630 5.913004 5.448147 48 H 2.664147 3.038888 3.795303 4.214924 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717733 0.000000 33 H 2.931956 4.152748 0.000000 34 H 4.416209 5.388162 5.246170 0.000000 35 H 2.804243 7.004620 4.399274 3.488798 0.000000 36 H 7.763645 9.348708 8.016744 5.250618 5.199770 37 H 9.098675 9.414622 9.050750 5.696842 6.828813 38 H 10.984076 10.350809 10.832908 7.057674 8.936623 39 H 9.377396 8.350078 9.752903 4.963968 8.038074 40 H 7.067311 7.169738 7.724734 2.691096 5.585019 41 H 3.358320 5.064681 5.006613 3.154340 4.414026 42 H 3.376735 6.943388 5.222122 6.904326 5.947149 43 H 2.129379 6.934088 3.785002 6.532446 4.530451 44 H 2.971940 5.153367 2.541334 3.533708 2.451206 45 H 4.131001 4.682237 3.705228 2.395410 3.255559 46 H 4.353283 7.438484 6.391914 2.552958 3.054030 47 H 4.500954 8.579705 6.691636 3.837353 2.508585 48 H 3.199578 7.595319 5.774883 3.652636 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175928 8.844820 10.138296 7.348489 5.422760 42 H 10.993712 12.213743 13.900971 11.566772 9.466305 43 H 9.610301 11.099051 13.062624 11.485747 9.182462 44 H 5.522563 6.719414 8.685112 7.983149 5.777220 45 H 4.826451 5.503065 7.206552 6.318509 4.272272 46 H 5.800031 6.802180 8.358547 6.287318 3.970817 47 H 5.429688 6.936657 8.818359 7.499733 5.133058 48 H 6.718211 8.072420 9.857035 7.990518 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715540 0.000000 45 H 4.478310 7.181639 6.118506 1.767090 0.000000 46 H 3.371535 6.436939 6.187938 4.651629 4.331887 47 H 4.720234 6.816447 6.074747 4.766732 4.906391 48 H 3.315814 5.104019 4.705306 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704136 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 3134.6471962059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073441778 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000016 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 396. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 3443 3302. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 396. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3159 436. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000109 0.000005695 0.000002198 2 9 0.000002914 0.000004260 0.000002004 3 9 -0.000002702 -0.000002450 -0.000001297 4 8 -0.000001014 -0.000001372 -0.000000681 5 7 0.000004544 -0.000001017 0.000000041 6 7 0.000004762 -0.000003853 -0.000000765 7 7 0.000007158 -0.000003190 -0.000000238 8 7 -0.000001384 0.000001147 0.000000458 9 7 -0.000003531 -0.000007525 -0.000003227 10 6 0.000006297 -0.000004604 -0.000001092 11 6 0.000006514 -0.000000926 0.000000252 12 6 0.000003122 0.000000569 0.000000638 13 6 0.000000179 0.000000781 0.000000265 14 6 -0.000001075 0.000003223 0.000001030 15 6 -0.000004068 0.000003354 0.000000760 16 6 -0.000001043 0.000003323 0.000001001 17 6 -0.000000081 0.000003975 0.000001470 18 6 -0.000001114 0.000001684 0.000000761 19 6 -0.000003349 -0.000005809 -0.000002793 20 6 -0.000001695 -0.000000199 -0.000000372 21 6 -0.000000800 -0.000000052 -0.000000200 22 6 -0.000001440 -0.000001882 -0.000000872 23 6 -0.000002663 -0.000004006 -0.000001798 24 6 -0.000003390 -0.000004214 -0.000002068 25 6 -0.000003051 -0.000002300 -0.000001222 26 6 0.000000077 0.000000926 0.000000296 27 6 -0.000001369 -0.000000826 -0.000000383 28 6 -0.000001393 -0.000000676 -0.000000512 29 6 -0.000000104 0.000001023 0.000000429 30 6 0.000001343 0.000002712 0.000001340 31 6 0.000001585 0.000002552 0.000001140 32 1 0.000006600 -0.000006728 -0.000001758 33 1 0.000006984 0.000000855 0.000001226 34 1 -0.000001347 -0.000001186 -0.000000603 35 1 -0.000000098 0.000004745 0.000001835 36 1 0.000000125 0.000004858 0.000001850 37 1 0.000000162 0.000001538 0.000000625 38 1 -0.000000778 -0.000001717 -0.000000794 39 1 -0.000004426 -0.000005839 -0.000002793 40 1 -0.000003493 -0.000002521 -0.000001418 41 1 -0.000002272 -0.000002295 -0.000001144 42 1 -0.000000181 0.000001049 0.000000383 43 1 0.000002433 0.000004160 0.000001886 44 1 0.000004117 0.000002364 0.000001420 45 1 0.000003126 0.000000057 0.000000442 46 1 -0.000005036 0.000001766 0.000000073 47 1 -0.000005002 0.000005057 0.000001350 48 1 -0.000004246 0.000003511 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007525 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000047 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= 2.00D-11 DEPred=-6.26D-12 R=-3.19D+00 Trust test=-3.19D+00 RLast= 5.89D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-2.72358985D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12097 D5 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D6 -0.85111 -0.00000 0.00000 0.00000 0.00000 -0.85111 D7 -2.93437 0.00000 0.00000 0.00000 0.00000 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34745 -0.00000 0.00000 -0.00002 -0.00002 -1.34747 D15 2.79714 -0.00000 0.00000 -0.00002 -0.00002 2.79712 D16 0.75017 -0.00000 0.00000 -0.00002 -0.00002 0.75015 D17 1.70793 -0.00000 0.00000 -0.00002 -0.00002 1.70791 D18 -0.43066 -0.00000 0.00000 -0.00002 -0.00002 -0.43068 D19 -2.47764 -0.00000 0.00000 -0.00002 -0.00002 -2.47766 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-9.628071D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103185 6.706961 2 9 0 -1.697968 11.030860 3.033320 3 9 0 2.321135 9.169672 -0.074244 4 8 0 1.177307 8.315303 4.492339 5 7 0 1.079653 11.286665 4.980768 6 7 0 2.365455 11.070313 5.325505 7 7 0 2.158593 13.025049 4.211872 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577045 4.015020 12.028600 10 6 0 2.968316 12.140078 4.844110 11 6 0 0.977269 12.448356 4.315566 12 6 0 0.046919 10.313803 5.240855 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258131 8.319263 4.395883 15 6 0 -1.262509 7.089588 3.487094 16 6 0 -1.427898 7.895383 5.824326 17 6 0 -2.170528 7.374858 8.072292 18 6 0 -0.877204 7.027842 7.795477 19 6 0 2.820726 4.525162 11.313077 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209376 6.270721 10.078592 22 6 0 0.686358 5.659818 10.934072 23 6 0 1.889805 5.153207 10.432562 24 6 0 2.181370 5.264860 9.070390 25 6 0 1.275708 5.875505 8.223221 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221329 9.171602 1.995008 28 6 0 1.317697 9.627937 0.693627 29 6 0 0.424059 10.533388 0.153380 30 6 0 -0.604303 11.000359 0.960183 31 6 0 -0.697943 10.542413 2.259043 32 1 0 4.029011 12.289426 4.960279 33 1 0 0.037505 12.824264 3.946798 34 1 0 0.991856 7.854067 5.328289 35 1 0 -2.085135 8.975086 4.125314 36 1 0 -2.727359 7.232225 8.982019 37 1 0 -1.127587 6.672493 10.482510 38 1 0 0.464477 5.577907 11.988009 39 1 0 3.110682 4.872338 8.683989 40 1 0 1.494909 5.956719 7.169181 41 1 0 1.937668 8.464717 2.381698 42 1 0 0.534547 10.864827 -0.868153 43 1 0 -1.328846 11.713579 0.596338 44 1 0 -0.907549 10.831525 5.209446 45 1 0 0.199144 9.921037 6.243299 46 1 0 -0.412088 6.452176 3.721661 47 1 0 -2.178039 6.518123 3.627613 48 1 0 -1.197680 7.387416 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382613 3.401936 5.619259 3.012820 0.000000 6 N 6.201978 4.665519 5.724655 3.113830 1.348680 7 N 7.487707 4.498759 5.767247 4.819055 2.185702 8 N 2.551101 5.225477 7.390728 2.793670 4.523555 9 N 9.328374 12.568327 13.214635 9.002578 10.430040 10 C 7.364389 5.126747 5.782072 4.237966 2.077026 11 C 6.297029 3.287908 5.641469 4.141665 1.342573 12 C 3.966849 2.903793 5.893333 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789333 2.437351 3.822668 15 C 3.752969 3.991135 5.463733 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301185 17 C 1.711870 6.243470 9.474304 4.990842 5.951759 18 C 2.538386 6.275026 8.760668 4.097474 5.467124 19 C 8.171589 11.458494 12.308215 7.974238 9.425890 20 C 3.975442 7.546960 9.488467 4.771024 6.242613 21 C 4.688198 8.631958 10.857600 6.108145 7.266987 22 C 6.059624 9.846573 11.669387 6.984881 8.201093 23 C 6.749036 10.107804 11.256598 6.767034 8.246072 24 C 6.283987 9.205554 9.944416 5.592128 7.362127 25 C 4.971896 7.896551 8.988458 4.458899 6.311306 26 C 5.204112 2.363733 3.615437 2.349629 2.869893 27 C 6.352220 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603001 29 C 7.740923 3.611721 2.347430 4.930907 4.929594 30 C 6.833827 2.344127 3.602726 4.781191 4.368384 31 C 5.531208 1.355778 4.055056 3.669359 3.334898 32 H 8.283874 6.172151 6.164100 4.913740 3.115231 33 H 6.208964 2.657556 5.894046 4.682680 2.125883 34 H 4.138778 4.753320 5.717093 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132763 10.547838 6.047868 6.851411 37 H 4.410473 8.649344 11.383086 6.625218 7.512101 38 H 6.753044 10.705014 12.721867 8.011650 9.059238 39 H 7.106786 9.642643 9.787599 5.758635 7.680007 40 H 4.915173 7.283318 7.966990 3.581798 5.776669 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889394 43 H 7.269892 2.557584 4.499277 5.745250 5.020592 44 H 3.696833 2.323795 6.411203 3.345480 2.051443 45 H 3.624956 3.890335 6.706619 2.569250 2.057722 46 H 4.223793 4.805377 5.409638 2.567365 5.213724 47 H 3.538330 4.576948 6.401329 3.903326 5.931490 48 H 4.648429 3.724848 4.678738 3.271839 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688057 0.000000 9 N 9.806967 12.012238 7.606817 0.000000 10 C 1.318931 1.355931 6.152066 10.862965 0.000000 11 C 2.201372 1.318656 5.760544 11.720533 2.082946 12 C 2.440303 3.587314 3.289160 9.910093 3.468032 13 C 3.198327 4.419678 2.953895 9.960677 4.224034 14 C 4.643581 5.818271 2.463265 10.008187 5.715102 15 C 5.691049 6.889045 3.133092 10.287448 6.726724 16 C 4.971773 6.463467 1.301534 8.865647 6.189100 17 C 6.463464 8.097456 2.300813 7.744384 7.715971 18 C 5.740833 7.617399 1.376349 6.843739 7.045108 19 C 8.882415 11.095657 6.465062 1.159412 9.992811 20 C 6.220462 8.289008 2.455742 5.377784 7.515793 21 C 7.228947 9.254546 3.729603 4.819513 8.482151 22 C 7.971754 10.079786 4.867797 3.501346 9.180890 23 C 7.830735 10.036689 5.070827 2.586424 9.011678 24 C 6.910957 9.155667 4.228669 3.501574 8.108597 25 C 6.047341 8.245385 2.849237 4.820629 7.316296 26 C 3.621376 4.165714 4.409969 11.310403 4.258624 27 C 4.000791 4.543347 5.167452 11.524439 4.470033 28 C 4.963117 4.962411 6.510139 12.848778 5.124637 29 C 5.550512 5.068367 7.178637 13.908677 5.572939 30 C 5.280188 4.722970 6.658393 13.740033 5.398839 31 C 4.366495 4.258735 5.336326 12.503065 4.761992 32 H 2.094528 2.144695 6.882985 10.891797 1.077439 33 H 3.224364 2.146996 6.088926 12.467825 3.140531 34 H 3.497287 5.417261 1.961384 8.143443 4.744546 35 H 5.063416 5.866764 3.314894 10.914416 6.005931 36 H 7.351039 8.954532 3.340553 7.705684 8.581959 37 H 7.624754 9.511827 4.075894 5.620153 8.857904 38 H 8.841335 10.899461 5.825719 3.483152 10.018313 39 H 7.088700 9.347352 4.861799 3.484095 8.221008 40 H 5.505074 7.690737 2.492029 5.632001 6.768368 41 H 3.954508 4.918839 4.919462 10.749423 4.542465 42 H 6.461876 5.754194 8.247111 14.916532 6.338726 43 H 6.035450 5.191750 7.413519 14.629839 6.057315 44 H 3.283754 3.899734 3.763643 10.633776 4.107080 45 H 2.618413 4.195357 2.695672 8.930900 3.814471 46 H 5.622654 7.074699 2.924640 9.531954 6.711129 47 H 6.651962 7.841417 3.442843 10.486330 7.718239 48 H 5.879928 6.795550 4.132815 11.228162 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503812 1.499648 2.477763 17 C 7.054219 4.644514 4.772239 3.903890 4.682939 18 C 6.703045 4.263524 4.238406 3.656516 4.326018 19 C 10.730354 8.835964 8.881194 8.881433 9.192122 20 C 7.544416 5.242688 5.249834 4.912718 5.438193 21 C 8.531341 6.309984 6.508880 6.131035 6.725137 22 C 9.485437 7.381137 7.567856 7.321312 7.829420 23 C 9.563972 7.548629 7.585052 7.508322 7.869319 24 C 8.698323 6.686781 6.541416 6.558243 6.809047 25 C 7.652529 5.486613 5.287223 5.200078 5.508851 26 C 3.289616 2.527682 1.516853 2.516189 3.004267 27 C 4.022644 3.635847 2.525830 3.555053 3.567990 28 C 4.603161 4.771014 3.793503 4.696192 4.572104 29 C 4.614860 5.106159 4.334260 5.072568 5.081133 30 C 3.982042 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118996 6.635858 7.563648 33 H 1.077243 2.824373 3.702335 4.709074 5.898124 34 H 4.704605 2.636447 1.919520 2.479562 3.009417 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918843 5.584716 5.821984 4.936894 5.688614 37 H 8.707596 6.489496 6.815487 6.306816 7.009138 38 H 10.311761 8.253917 8.534819 8.253653 8.805295 39 H 9.001701 7.131013 6.870029 7.025359 7.144838 40 H 7.110023 4.979889 4.552430 4.566402 4.737564 41 H 4.531180 3.894719 2.722396 3.780375 3.654315 42 H 5.438245 6.153162 5.413612 6.115854 6.037385 43 H 4.437422 5.042186 4.676268 5.095382 5.453637 44 H 2.639261 1.086292 2.183255 2.663879 4.134560 45 H 3.272457 1.087350 2.157229 2.846449 4.213098 46 H 6.183624 4.175021 2.772077 2.157864 1.088362 47 H 6.752548 4.686169 3.498513 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258274 6.734840 27 C 4.828127 7.187932 6.530313 10.534414 7.363124 28 C 6.071582 8.466923 7.874919 11.877294 8.739323 29 C 6.522916 8.911642 8.507866 12.898900 9.517924 30 C 5.829157 8.135074 7.910538 12.682327 9.047121 31 C 4.500094 6.782019 6.560217 11.426455 7.714714 32 H 7.059182 8.501288 7.732630 10.104544 8.038567 33 H 5.474156 7.182697 7.017658 11.440432 8.010800 34 H 2.470419 4.214246 3.203600 7.088305 3.802833 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157530 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847975 7.102671 6.268742 9.801501 6.920578 42 H 7.580110 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684631 8.601611 13.555102 9.809005 44 H 3.044630 4.662570 4.599617 9.535437 5.744037 45 H 2.631745 3.929833 3.455193 7.854350 4.314530 46 H 2.745162 4.782410 4.140495 8.473138 5.014417 47 H 2.699093 4.526503 4.395802 9.382212 5.560867 48 H 3.427876 5.713617 5.374980 10.150563 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999618 7.885099 6.674495 27 C 8.706684 9.619027 9.369454 8.139123 7.046832 28 C 10.083670 11.000512 10.733003 9.484330 8.412924 29 C 10.820416 11.834011 11.694286 10.505169 9.356469 30 C 10.279632 11.387083 11.407705 10.316558 9.085719 31 C 8.923642 10.050481 10.126519 9.085012 7.826030 32 H 8.965817 9.529494 9.243793 8.345736 7.704924 33 H 8.978239 10.028574 10.214757 9.380401 8.252647 34 H 5.149303 6.027675 5.844190 4.703430 3.517941 35 H 6.802469 8.064203 8.377845 7.511499 6.139667 36 H 2.909845 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286471 9.087153 8.705447 7.418697 6.423831 42 H 11.894977 12.899911 12.734422 11.525897 10.396910 43 H 10.990498 12.148161 12.253550 11.212365 9.951691 44 H 6.707977 7.877718 8.206669 7.445540 6.197708 45 H 5.310477 6.355999 6.568140 5.796693 4.630919 46 H 6.362749 7.338480 7.212643 6.061735 4.842029 47 H 6.749220 7.894670 8.044730 7.085121 5.784543 48 H 7.780709 8.868338 8.852762 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138756 5.137775 5.713061 6.259843 6.255403 33 H 3.393765 4.307303 4.736932 4.448321 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234995 8.256612 9.528870 9.938510 9.113510 37 H 8.326250 9.154269 10.513624 11.135755 10.472773 38 H 10.034518 10.646480 12.028873 12.830310 12.335243 39 H 8.101102 8.172868 9.469762 10.584739 10.536172 40 H 5.845683 6.097736 7.445941 8.444767 8.270227 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668856 6.124759 5.451768 46 H 3.360041 3.611739 4.716630 5.485258 5.324348 47 H 3.995957 4.611079 5.522624 5.912999 5.448143 48 H 2.664145 3.038887 3.795298 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416208 5.388150 5.246157 0.000000 35 H 2.804243 7.004627 4.399277 3.488797 0.000000 36 H 7.763651 9.348702 8.016784 5.250618 5.199770 37 H 9.098697 9.414642 9.050816 5.696855 6.828820 38 H 10.984094 10.350816 10.832962 7.057684 8.936628 39 H 9.377382 8.350002 9.752872 4.963955 8.038070 40 H 7.067294 7.169666 7.724697 2.691073 5.585014 41 H 3.358320 5.064701 5.006577 3.154339 4.414026 42 H 3.376735 6.943442 5.222088 6.904325 5.947148 43 H 2.129379 6.934134 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533712 2.451207 45 H 4.131001 4.682232 3.705235 2.395413 3.255551 46 H 4.353275 7.438483 6.391895 2.552960 3.054030 47 H 4.500952 8.579709 6.691631 3.837353 2.508586 48 H 3.199572 7.595336 5.774864 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844830 10.138303 7.348470 5.422738 42 H 10.993713 12.213760 13.900984 11.566755 9.466286 43 H 9.610308 11.099074 13.062643 11.485733 9.182445 44 H 5.522588 6.719462 8.685152 7.983140 5.777205 45 H 4.826460 5.503106 7.206586 6.318496 4.272246 46 H 5.800028 6.802173 8.358541 6.287327 3.970832 47 H 5.429674 6.936635 8.818340 7.499741 5.133072 48 H 6.718204 8.072415 9.857030 7.990526 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371524 6.436925 6.187927 4.651632 4.331888 47 H 4.720230 6.816441 6.074744 4.766737 4.906387 48 H 3.315816 5.104010 4.705296 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6467277442 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068757256 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000025 -0.000003 0.000006 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2185 1231. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000156 0.000005691 0.000002204 2 9 0.000002835 0.000004352 0.000002044 3 9 -0.000002791 -0.000002387 -0.000001233 4 8 -0.000001124 -0.000001310 -0.000000593 5 7 0.000004876 -0.000001403 0.000000083 6 7 0.000004681 -0.000003679 -0.000000897 7 7 0.000007457 -0.000003052 -0.000000300 8 7 -0.000001494 0.000001354 0.000000178 9 7 -0.000003658 -0.000007445 -0.000003321 10 6 0.000006131 -0.000004837 -0.000001043 11 6 0.000006440 -0.000000733 0.000000506 12 6 0.000003078 0.000000476 0.000000572 13 6 0.000000376 0.000000753 0.000000388 14 6 -0.000001188 0.000003146 0.000001184 15 6 -0.000004037 0.000003407 0.000000859 16 6 -0.000000865 0.000003043 0.000001157 17 6 -0.000000396 0.000004078 0.000001553 18 6 -0.000001136 0.000001716 0.000000394 19 6 -0.000003380 -0.000005786 -0.000002851 20 6 -0.000001589 -0.000000253 -0.000000271 21 6 -0.000000882 -0.000000055 0.000000034 22 6 -0.000001156 -0.000001941 -0.000000964 23 6 -0.000002634 -0.000004011 -0.000001831 24 6 -0.000003516 -0.000004258 -0.000001853 25 6 -0.000002722 -0.000002457 -0.000001276 26 6 0.000000222 0.000000813 0.000000418 27 6 -0.000001141 -0.000000899 -0.000000622 28 6 -0.000001372 -0.000000761 -0.000000408 29 6 -0.000000014 0.000001014 0.000000373 30 6 0.000001421 0.000002760 0.000001079 31 6 0.000001339 0.000002688 0.000001191 32 1 0.000006577 -0.000006684 -0.000001804 33 1 0.000006769 0.000000887 0.000001162 34 1 -0.000001310 -0.000001166 -0.000000646 35 1 -0.000000143 0.000004776 0.000001812 36 1 0.000000124 0.000004860 0.000001933 37 1 0.000000138 0.000001627 0.000000629 38 1 -0.000000799 -0.000001669 -0.000000764 39 1 -0.000004493 -0.000005842 -0.000002810 40 1 -0.000003547 -0.000002537 -0.000001410 41 1 -0.000002326 -0.000002235 -0.000001160 42 1 -0.000000193 0.000001056 0.000000406 43 1 0.000002409 0.000004165 0.000001917 44 1 0.000004028 0.000002334 0.000001382 45 1 0.000003155 0.000000092 0.000000405 46 1 -0.000005072 0.000001770 0.000000063 47 1 -0.000004996 0.000005042 0.000001324 48 1 -0.000004238 0.000003502 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000292 RMS 0.000000063 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 122 DE= -1.00D-11 DEPred=-9.63D-12 R= 1.04D+00 Trust test= 1.04D+00 RLast= 7.48D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-7.46226684D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004185 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-3.063709D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103200 6.706960 2 9 0 -1.697965 11.030850 3.033323 3 9 0 2.321159 9.169699 -0.074236 4 8 0 1.177313 8.315293 4.492337 5 7 0 1.079636 11.286664 4.980768 6 7 0 2.365448 11.070318 5.325470 7 7 0 2.158540 13.025077 4.211887 8 7 0 -0.480508 7.326285 6.511768 9 7 0 3.577033 4.015007 12.028601 10 6 0 2.968287 12.140100 4.844085 11 6 0 0.977224 12.448370 4.315596 12 6 0 0.046918 10.313788 5.240859 13 6 0 0.063487 9.133599 4.239503 14 6 0 -1.258125 8.319248 4.395875 15 6 0 -1.262494 7.089573 3.487087 16 6 0 -1.427896 7.895371 5.824318 17 6 0 -2.170519 7.374877 8.072294 18 6 0 -0.877202 7.027842 7.795474 19 6 0 2.820717 4.525151 11.313077 20 6 0 0.069098 6.385310 8.712488 21 6 0 -0.209347 6.270783 10.078601 22 6 0 0.686385 5.659878 10.934082 23 6 0 1.889799 5.153200 10.432561 24 6 0 2.181334 5.264788 9.070377 25 6 0 1.275676 5.875437 8.223208 26 6 0 0.192762 9.629652 2.811896 27 6 0 1.221343 9.171609 1.995011 28 6 0 1.317716 9.627954 0.693634 29 6 0 0.424077 10.533406 0.153389 30 6 0 -0.604290 11.000368 0.960191 31 6 0 -0.697935 10.542411 2.259047 32 1 0 4.028984 12.289457 4.960231 33 1 0 0.037448 12.824276 3.946858 34 1 0 0.991860 7.854052 5.328284 35 1 0 -2.085130 8.975068 4.125301 36 1 0 -2.727346 7.232258 8.982026 37 1 0 -1.127530 6.672611 10.482526 38 1 0 0.464528 5.578018 11.988028 39 1 0 3.110620 4.872214 8.683968 40 1 0 1.494853 5.956602 7.169159 41 1 0 1.937683 8.464724 2.381699 42 1 0 0.534569 10.864854 -0.868141 43 1 0 -1.328834 11.713588 0.596348 44 1 0 -0.907557 10.831497 5.209459 45 1 0 0.199154 9.921019 6.243300 46 1 0 -0.412076 6.452159 3.721665 47 1 0 -2.178026 6.518108 3.627595 48 1 0 -1.197652 7.387399 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849519 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382584 3.401919 5.619251 3.012831 0.000000 6 N 6.201967 4.665493 5.724608 3.113830 1.348680 7 N 7.487668 4.498732 5.767255 4.819079 2.185702 8 N 2.551101 5.225474 7.390734 2.793673 4.523562 9 N 9.328372 12.568321 13.214641 9.002577 10.430050 10 C 7.364368 5.126715 5.782035 4.237978 2.077026 11 C 6.296982 3.287891 5.641495 4.141690 1.342573 12 C 3.966821 2.903792 5.893330 2.414965 1.442444 13 C 3.993445 2.856072 4.868955 1.405047 2.493537 14 C 2.844646 3.066397 5.789338 2.437351 3.822668 15 C 3.752985 3.991141 5.463745 2.909567 5.033114 16 C 1.731166 4.206402 7.104383 2.955947 4.301182 17 C 1.711870 6.243451 9.474308 4.990837 5.951733 18 C 2.538385 6.275014 8.760673 4.097471 5.467115 19 C 8.171587 11.458487 12.308219 7.974236 9.425898 20 C 3.975442 7.546951 9.488472 4.771021 6.242611 21 C 4.688198 8.631927 10.857590 6.108125 7.266942 22 C 6.059623 9.846546 11.669379 6.984864 8.201056 23 C 6.749035 10.107796 11.256603 6.767033 8.246078 24 C 6.283986 9.205566 9.944437 5.592145 7.362176 25 C 4.971895 7.896564 8.988479 4.458920 6.311357 26 C 5.204104 2.363733 3.615437 2.349630 2.869885 27 C 6.352218 3.613479 2.343370 2.640426 3.661732 28 C 7.503055 4.066521 1.344068 4.021559 4.602990 29 C 7.740918 3.611721 2.347430 4.930908 4.929578 30 C 6.833818 2.344127 3.602726 4.781192 4.368366 31 C 5.531196 1.355778 4.055056 3.669359 3.334882 32 H 8.283860 6.172115 6.164042 4.913748 3.115231 33 H 6.208902 2.657552 5.894104 4.682709 2.125883 34 H 4.138776 4.753320 5.717096 0.972596 3.451275 35 H 2.844879 2.359778 6.090104 3.348664 4.011365 36 H 2.442370 7.132741 10.547841 6.047862 6.851379 37 H 4.410473 8.649293 11.383063 6.625185 7.512018 38 H 6.753045 10.704975 12.721850 8.011624 9.059177 39 H 7.106784 9.642670 9.787633 5.758667 7.680089 40 H 4.915170 7.283352 7.967028 3.581847 5.776765 41 H 6.501285 4.497506 2.583729 2.248397 3.931253 42 H 8.764865 4.498131 2.587612 5.970603 5.889377 43 H 7.269879 2.557584 4.499277 5.745251 5.020571 44 H 3.696785 2.323801 6.411209 3.345479 2.051442 45 H 3.624938 3.890339 6.706612 2.569245 2.057723 46 H 4.223804 4.805386 5.409663 2.567365 5.213731 47 H 3.538358 4.576948 6.401339 3.903325 5.931489 48 H 4.648445 3.724860 4.678744 3.271828 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850212 6.688069 0.000000 9 N 9.807003 12.012265 7.606816 0.000000 10 C 1.318931 1.355931 6.152086 10.863010 0.000000 11 C 2.201372 1.318656 5.760548 11.720541 2.082946 12 C 2.440304 3.587315 3.289158 9.910085 3.468032 13 C 3.198317 4.419685 2.953895 9.960674 4.224030 14 C 4.643578 5.818271 2.463263 10.008184 5.715099 15 C 5.691041 6.889051 3.133086 10.287440 6.726721 16 C 4.971781 6.463463 1.301534 8.865645 6.189104 17 C 6.463461 8.097423 2.300814 7.744382 7.715958 18 C 5.740845 7.617391 1.376348 6.843738 7.045116 19 C 8.882450 11.095680 6.465060 1.159412 9.992851 20 C 6.220483 8.289010 2.455742 5.377783 7.515813 21 C 7.228925 9.254497 3.729599 4.819512 8.482122 22 C 7.971741 10.079748 4.867794 3.501345 9.180873 23 C 7.830767 10.036706 5.070826 2.586423 9.011713 24 C 6.911035 9.155738 4.228671 3.501574 8.108684 25 C 6.047419 8.245453 2.849240 4.820629 7.316379 26 C 3.621345 4.165714 4.409970 11.310401 4.258601 27 C 4.000754 4.543357 5.167456 11.524441 4.470008 28 C 4.963070 4.962412 6.510143 12.848781 5.124598 29 C 5.550461 5.068352 7.178640 13.908678 5.572889 30 C 5.280143 4.722945 6.658394 13.740031 5.398790 31 C 4.366458 4.258717 5.336326 12.503061 4.761955 32 H 2.094528 2.144695 6.883012 10.891861 1.077439 33 H 3.224365 2.146997 6.088920 12.467817 3.140531 34 H 3.497302 5.417286 1.961387 8.143441 4.744567 35 H 5.063410 5.866754 3.314894 10.914415 6.005922 36 H 7.351031 8.954489 3.340554 7.705680 8.581940 37 H 7.624694 9.511730 4.075887 5.620153 8.857832 38 H 8.841297 10.899392 5.825715 3.483150 10.018266 39 H 7.088814 9.347468 4.861803 3.484094 8.221139 40 H 5.505199 7.690857 2.492036 5.632002 6.768502 41 H 3.954478 4.918861 4.919468 10.749427 4.542453 42 H 6.461823 5.754175 8.247115 14.916533 6.338672 43 H 6.035405 5.191715 7.413519 14.629835 6.057263 44 H 3.283757 3.899730 3.763628 10.633757 4.107080 45 H 2.618422 4.195356 2.695674 8.930888 3.814476 46 H 5.622653 7.074718 2.924629 9.531941 6.711136 47 H 6.651958 7.841419 3.442843 10.486330 7.718236 48 H 5.879908 6.795553 4.132808 11.228150 6.761115 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439247 1.547848 0.000000 14 C 4.696050 2.528897 1.560217 0.000000 15 C 5.866812 3.896901 2.549980 1.529057 0.000000 16 C 5.365692 2.892100 2.503811 1.499647 2.477764 17 C 7.054176 4.644485 4.772229 3.903890 4.682951 18 C 6.703027 4.263507 4.238399 3.656515 4.326020 19 C 10.730359 8.835955 8.881190 8.881430 9.192115 20 C 7.544405 5.242674 5.249829 4.912716 5.438192 21 C 8.531281 6.309937 6.508856 6.131029 6.725146 22 C 9.485388 7.381097 7.567835 7.321306 7.829425 23 C 9.563973 7.548619 7.585048 7.508320 7.869313 24 C 8.698372 6.686803 6.541430 6.558245 6.809032 25 C 7.652578 5.486639 5.287241 5.200080 5.508835 26 C 3.289631 2.527681 1.516853 2.516191 3.004273 27 C 4.022670 3.635846 2.525830 3.555057 3.567999 28 C 4.603183 4.771011 3.793503 4.696196 4.572116 29 C 4.614870 5.106156 4.334260 5.072572 5.081147 30 C 3.982040 4.384015 3.832055 4.406794 4.702421 31 C 3.266226 3.081928 2.546905 3.134055 3.707952 32 H 3.123146 4.454085 5.118989 6.635855 7.563642 33 H 1.077243 2.824373 3.702354 4.709077 5.898141 34 H 4.704627 2.636448 1.919521 2.479562 3.009410 35 H 4.634442 2.753591 2.157482 1.089609 2.153866 36 H 7.918790 5.584684 5.821973 4.936896 5.688629 37 H 8.707492 6.489420 6.815447 6.306805 7.009154 38 H 10.311684 8.253860 8.534789 8.253645 8.805305 39 H 9.001789 7.131059 6.870057 7.025363 7.144815 40 H 7.110120 4.979952 4.552471 4.566408 4.737534 41 H 4.531212 3.894718 2.722396 3.780378 3.654321 42 H 5.438253 6.153159 5.413612 6.115859 6.037400 43 H 4.437411 5.042183 4.676268 5.095385 5.453649 44 H 2.639255 1.086293 2.183255 2.663872 4.134555 45 H 3.272452 1.087350 2.157229 2.846455 4.213100 46 H 6.183644 4.175021 2.772081 2.157864 1.088362 47 H 6.752552 4.686168 3.498514 2.163464 1.088353 48 H 5.818372 4.236233 2.805404 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598185 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714135 3.015043 2.496365 3.708429 1.398897 22 C 5.964672 4.392375 3.763907 2.446755 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938347 3.753449 2.446543 2.417684 25 C 4.140544 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192002 5.722786 10.258272 6.734836 27 C 4.828130 7.187930 6.530313 10.534415 7.363125 28 C 6.071585 8.466922 7.874920 11.877296 8.739324 29 C 6.522918 8.911638 8.507864 12.898900 9.517924 30 C 5.829157 8.135064 7.910533 12.682324 9.047116 31 C 4.500091 6.782007 6.560210 11.426451 7.714708 32 H 7.059191 8.501286 7.732648 10.104603 8.038599 33 H 5.474139 7.182638 7.017626 11.440421 8.010775 34 H 2.470421 4.214243 3.203598 7.088303 3.802831 35 H 2.117631 4.259890 4.326771 9.774109 5.691206 36 H 3.478421 1.076108 2.207425 6.598729 2.934292 37 H 4.825378 2.718496 2.721967 4.570564 2.155806 38 H 6.851476 5.050262 4.634624 2.667530 3.396653 39 H 6.157533 5.876045 4.619403 2.667716 3.397224 40 H 3.756312 4.032630 2.677026 4.580286 2.144395 41 H 4.847980 7.102674 6.268745 9.801505 6.920582 42 H 7.580112 9.971400 9.579873 13.921220 10.586379 43 H 6.474586 8.684619 8.601604 13.555097 9.809000 44 H 3.044609 4.662523 4.599585 9.535417 5.744010 45 H 2.631746 3.929810 3.455178 7.854338 4.314515 46 H 2.745159 4.782416 4.140492 8.473125 5.014410 47 H 2.699099 4.526528 4.395814 9.382213 5.560875 48 H 3.427877 5.713628 5.374981 10.150552 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404307 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015527 9.053876 8.999616 7.885115 6.674513 27 C 8.706669 9.619014 9.369455 8.139142 7.046852 28 C 10.083656 11.000499 10.733005 9.484349 8.412944 29 C 10.820397 11.833994 11.694286 10.505187 9.356488 30 C 10.279609 11.387063 11.407702 10.316574 9.085736 31 C 8.923617 10.050458 10.126515 9.085027 7.826046 32 H 8.965801 9.529490 9.243845 8.345842 7.705022 33 H 8.978165 10.028511 10.214743 9.380435 8.252681 34 H 5.149286 6.027660 5.844188 4.703445 3.517961 35 H 6.802463 8.064198 8.377844 7.511503 6.139672 36 H 2.909850 4.235146 5.267310 5.289034 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286460 9.087143 8.705450 7.418718 6.423853 42 H 11.894959 12.899895 12.734422 11.525915 10.396929 43 H 10.990472 12.148138 12.253545 11.212380 9.951706 44 H 6.707917 7.877666 8.206648 7.445548 6.197719 45 H 5.310426 6.355955 6.568127 5.796714 4.630947 46 H 6.362753 7.338480 7.212631 6.061712 4.842004 47 H 6.749247 7.894692 8.044733 7.085104 5.784526 48 H 7.780713 8.868339 8.852752 7.736723 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380407 32 H 5.138726 5.137738 5.713005 6.259776 6.255342 33 H 3.393801 4.307353 4.736985 4.448367 3.557900 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234986 8.256610 9.528868 9.938504 9.113499 37 H 8.326213 9.154240 10.513595 11.135721 10.472733 38 H 10.034490 10.646457 12.028850 12.830284 12.335212 39 H 8.101132 8.172901 9.469795 10.584772 10.536203 40 H 5.845722 6.097777 7.445980 8.444804 8.270263 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898869 4.197632 5.176198 5.236978 4.263422 45 H 3.443757 4.433333 5.668850 6.124754 5.451767 46 H 3.360054 3.611758 4.716653 5.485282 5.324367 47 H 3.995960 4.611085 5.522633 5.913008 5.448150 48 H 2.664148 3.038888 3.795306 4.214929 3.949902 31 32 33 34 35 31 C 0.000000 32 H 5.717720 0.000000 33 H 2.931962 4.152748 0.000000 34 H 4.416209 5.388172 5.246177 0.000000 35 H 2.804242 7.004617 4.399270 3.488798 0.000000 36 H 7.763637 9.348694 8.016712 5.250614 5.199770 37 H 9.098655 9.414581 9.050697 5.696827 6.828808 38 H 10.984061 10.350782 10.832870 7.057662 8.936620 39 H 9.377412 8.350156 9.752943 4.963982 8.038077 40 H 7.067330 7.169814 7.724778 2.691122 5.585023 41 H 3.358320 5.064676 5.006627 3.154341 4.414026 42 H 3.376735 6.943367 5.222134 6.904327 5.947148 43 H 2.129379 6.934069 3.785006 6.532446 4.530450 44 H 2.971942 5.153367 2.541331 3.533707 2.451205 45 H 4.131001 4.682239 3.705226 2.395410 3.255563 46 H 4.353289 7.438488 6.391921 2.552952 3.054030 47 H 4.500956 8.579705 6.691637 3.837351 2.508584 48 H 3.199583 7.595314 5.774890 3.652629 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263651 0.000000 38 H 4.686215 2.449351 0.000000 39 H 6.304006 4.943497 4.291477 0.000000 40 H 4.768726 4.285786 4.942306 2.466019 0.000000 41 H 8.175927 8.844807 10.138285 7.348504 5.422780 42 H 10.993709 12.213727 13.900958 11.566787 9.466323 43 H 9.610294 11.099031 13.062608 11.485763 9.182479 44 H 5.522538 6.719373 8.685083 7.983172 5.777248 45 H 4.826433 5.503025 7.206524 6.318539 4.272312 46 H 5.800037 6.802185 8.358548 6.287295 3.970790 47 H 5.429705 6.936677 8.818372 7.499710 5.133030 48 H 6.718219 8.072425 9.857036 7.990500 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657600 6.246443 4.715543 0.000000 45 H 4.478308 7.181638 6.118506 1.767090 0.000000 46 H 3.371542 6.436950 6.187946 4.651627 4.331885 47 H 4.720236 6.816451 6.074750 4.766729 4.906393 48 H 3.315811 5.104026 4.705313 4.427658 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389103 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6475492499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6076972142 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000038 0.000010 -0.000014 Rot= 1.000000 -0.000000 0.000001 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3279. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3279. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3528 3338. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000046 0.000005681 0.000002238 2 9 0.000002998 0.000004188 0.000001962 3 9 -0.000002686 -0.000002465 -0.000001307 4 8 -0.000000962 -0.000001376 -0.000000766 5 7 0.000004513 -0.000001198 0.000000241 6 7 0.000004353 -0.000003735 -0.000000979 7 7 0.000007563 -0.000003055 -0.000000248 8 7 -0.000001398 0.000001186 0.000000370 9 7 -0.000003560 -0.000007511 -0.000003272 10 6 0.000006352 -0.000004450 -0.000001100 11 6 0.000006439 -0.000001387 0.000000345 12 6 0.000003304 0.000000822 0.000000659 13 6 -0.000000010 0.000000816 0.000000264 14 6 -0.000001045 0.000003226 0.000000941 15 6 -0.000004070 0.000003344 0.000000734 16 6 -0.000000883 0.000003315 0.000001124 17 6 -0.000000149 0.000003996 0.000001493 18 6 -0.000001070 0.000001735 0.000000666 19 6 -0.000003233 -0.000005881 -0.000002653 20 6 -0.000001653 -0.000000243 -0.000000342 21 6 -0.000000870 -0.000000006 -0.000000222 22 6 -0.000001549 -0.000001862 -0.000000835 23 6 -0.000002592 -0.000004044 -0.000001811 24 6 -0.000003353 -0.000004188 -0.000002128 25 6 -0.000003121 -0.000002249 -0.000001284 26 6 0.000000073 0.000000896 0.000000282 27 6 -0.000001454 -0.000000799 -0.000000282 28 6 -0.000001305 -0.000000718 -0.000000537 29 6 -0.000000140 0.000001034 0.000000409 30 6 0.000001259 0.000002736 0.000001443 31 6 0.000001564 0.000002556 0.000001201 32 1 0.000006592 -0.000006730 -0.000001753 33 1 0.000006908 0.000000941 0.000001177 34 1 -0.000001354 -0.000001229 -0.000000544 35 1 -0.000000074 0.000004741 0.000001836 36 1 0.000000111 0.000004852 0.000001832 37 1 0.000000178 0.000001491 0.000000605 38 1 -0.000000790 -0.000001737 -0.000000763 39 1 -0.000004409 -0.000005837 -0.000002797 40 1 -0.000003496 -0.000002507 -0.000001406 41 1 -0.000002256 -0.000002310 -0.000001145 42 1 -0.000000173 0.000001058 0.000000344 43 1 0.000002446 0.000004155 0.000001876 44 1 0.000004161 0.000002360 0.000001434 45 1 0.000003092 0.000000052 0.000000397 46 1 -0.000005036 0.000001770 0.000000070 47 1 -0.000005009 0.000005053 0.000001355 48 1 -0.000004252 0.000003512 0.000000876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007563 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000079 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 123 DE= 1.68D-11 DEPred=-3.06D-11 R=-5.49D-01 Trust test=-5.49D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.15454815D-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= 2.25837620D-03 Quartic linear search produced a step of -0.65004. Iteration 1 RMS(Cart)= 0.00002732 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 -0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 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3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13377 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14131 0.00000 0.00000 -0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000149 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.609000D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103190 6.706961 2 9 0 -1.697969 11.030856 3.033319 3 9 0 2.321144 9.169683 -0.074240 4 8 0 1.177308 8.315301 4.492338 5 7 0 1.079647 11.286663 4.980770 6 7 0 2.365450 11.070313 5.325501 7 7 0 2.158578 13.025055 4.211881 8 7 0 -0.480508 7.326296 6.511772 9 7 0 3.577043 4.015019 12.028599 10 6 0 2.968306 12.140083 4.844110 11 6 0 0.977256 12.448358 4.315576 12 6 0 0.046916 10.313798 5.240856 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258130 8.319258 4.395880 15 6 0 -1.262505 7.089583 3.487090 16 6 0 -1.427898 7.895378 5.824322 17 6 0 -2.170525 7.374866 8.072293 18 6 0 -0.877203 7.027842 7.795475 19 6 0 2.820725 4.525161 11.313076 20 6 0 0.069099 6.385312 8.712488 21 6 0 -0.209364 6.270745 10.078594 22 6 0 0.686370 5.659842 10.934075 23 6 0 1.889805 5.153206 10.432560 24 6 0 2.181358 5.264834 9.070384 25 6 0 1.275697 5.875480 8.223215 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221334 9.171605 1.995010 28 6 0 1.317704 9.627943 0.693630 29 6 0 0.424065 10.533394 0.153383 30 6 0 -0.604299 11.000362 0.960184 31 6 0 -0.697942 10.542412 2.259043 32 1 0 4.029002 12.289434 4.960275 33 1 0 0.037490 12.824265 3.946814 34 1 0 0.991856 7.854062 5.328287 35 1 0 -2.085134 8.975079 4.125309 36 1 0 -2.727353 7.232238 8.982022 37 1 0 -1.127565 6.672538 10.482516 38 1 0 0.464498 5.577951 11.988015 39 1 0 3.110659 4.872293 8.683979 40 1 0 1.494888 5.956675 7.169172 41 1 0 1.937673 8.464720 2.381699 42 1 0 0.534555 10.864837 -0.868149 43 1 0 -1.328842 11.713581 0.596340 44 1 0 -0.907553 10.831516 5.209448 45 1 0 0.199142 9.921030 6.243299 46 1 0 -0.412083 6.452171 3.721659 47 1 0 -2.178034 6.518116 3.627607 48 1 0 -1.197673 7.387410 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382601 3.401933 5.619257 3.012822 0.000000 6 N 6.201970 4.665514 5.724645 3.113830 1.348680 7 N 7.487693 4.498755 5.767249 4.819060 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523556 9 N 9.328373 12.568325 13.214634 9.002576 10.430038 10 C 7.364378 5.126741 5.782064 4.237969 2.077026 11 C 6.297013 3.287905 5.641474 4.141670 1.342573 12 C 3.966837 2.903793 5.893332 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752975 3.991137 5.463738 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243463 9.474305 4.990839 5.951747 18 C 2.538386 6.275022 8.760669 4.097472 5.467118 19 C 8.171588 11.458492 12.308214 7.974236 9.425888 20 C 3.975442 7.546957 9.488468 4.771022 6.242609 21 C 4.688198 8.631947 10.857595 6.108136 7.266966 22 C 6.059624 9.846563 11.669382 6.984873 8.201075 23 C 6.749036 10.107802 11.256598 6.767033 8.246070 24 C 6.283987 9.205559 9.944422 5.592133 7.362141 25 C 4.971896 7.896556 8.988464 4.458906 6.311322 26 C 5.204109 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740922 3.611721 2.347430 4.930907 4.929591 30 C 6.833824 2.344127 3.602726 4.781191 4.368381 31 C 5.531204 1.355778 4.055056 3.669359 3.334895 32 H 8.283865 6.172144 6.164087 4.913742 3.115231 33 H 6.208945 2.657556 5.894058 4.682686 2.125883 34 H 4.138777 4.753321 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132755 10.547839 6.047865 6.851396 37 H 4.410473 8.649325 11.383076 6.625205 7.512067 38 H 6.753045 10.705000 12.721858 8.011639 9.059210 39 H 7.106785 9.642653 9.787610 5.758646 7.680034 40 H 4.915172 7.283331 7.967002 3.581816 5.776703 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587612 5.970602 5.889390 43 H 7.269888 2.557584 4.499277 5.745250 5.020588 44 H 3.696817 2.323797 6.411204 3.345480 2.051442 45 H 3.624945 3.890336 6.706617 2.569249 2.057722 46 H 4.223799 4.805379 5.409644 2.567365 5.213725 47 H 3.538341 4.576949 6.401334 3.903326 5.931490 48 H 4.648435 3.724850 4.678742 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688059 0.000000 9 N 9.806971 12.012239 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862970 0.000000 11 C 2.201372 1.318656 5.760545 11.720531 2.082946 12 C 2.440303 3.587315 3.289159 9.910089 3.468032 13 C 3.198325 4.419680 2.953895 9.960675 4.224033 14 C 4.643580 5.818272 2.463264 10.008186 5.715101 15 C 5.691048 6.889047 3.133090 10.287446 6.726724 16 C 4.971774 6.463465 1.301534 8.865646 6.189100 17 C 6.463456 8.097442 2.300813 7.744383 7.715960 18 C 5.740831 7.617393 1.376349 6.843739 7.045105 19 C 8.882418 11.095658 6.465061 1.159412 9.992814 20 C 6.220462 8.289004 2.455742 5.377784 7.515793 21 C 7.228930 9.254523 3.729602 4.819513 8.482131 22 C 7.971739 10.079765 4.867796 3.501345 9.180873 23 C 7.830738 10.036688 5.070827 2.586423 9.011681 24 C 6.910978 9.155687 4.228669 3.501574 8.108620 25 C 6.047363 8.245405 2.849238 4.820629 7.316319 26 C 3.621370 4.165715 4.409969 11.310401 4.258620 27 C 4.000783 4.543350 5.167453 11.524438 4.470028 28 C 4.963107 4.962412 6.510140 12.848777 5.124629 29 C 5.550501 5.068364 7.178638 13.908675 5.572929 30 C 5.280179 4.722966 6.658394 13.740031 5.398829 31 C 4.366487 4.258732 5.336326 12.503063 4.761985 32 H 2.094528 2.144695 6.882990 10.891805 1.077439 33 H 3.224364 2.146997 6.088924 12.467820 3.140531 34 H 3.497291 5.417267 1.961385 8.143441 4.744551 35 H 5.063415 5.866762 3.314894 10.914415 6.005929 36 H 7.351028 8.954513 3.340554 7.705683 8.581946 37 H 7.624722 9.511787 4.075891 5.620153 8.857868 38 H 8.841310 10.899429 5.825718 3.483151 10.018284 39 H 7.088736 9.347388 4.861800 3.484095 8.221048 40 H 5.505115 7.690777 2.492032 5.632001 6.768412 41 H 3.954501 4.918844 4.919463 10.749422 4.542463 42 H 6.461865 5.754190 8.247112 14.916530 6.338715 43 H 6.035441 5.191744 7.413520 14.629837 6.057305 44 H 3.283754 3.899733 3.763640 10.633770 4.107080 45 H 2.618415 4.195357 2.695672 8.930895 3.814472 46 H 5.622654 7.074703 2.924638 9.531951 6.711130 47 H 6.651961 7.841418 3.442842 10.486329 7.718239 48 H 5.879925 6.795552 4.132813 11.228160 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054203 4.644502 4.772235 3.903890 4.682945 18 C 6.703038 4.263517 4.238403 3.656516 4.326020 19 C 10.730352 8.835959 8.881192 8.881432 9.192120 20 C 7.544410 5.242682 5.249832 4.912717 5.438193 21 C 8.531317 6.309966 6.508870 6.131033 6.725141 22 C 9.485416 7.381121 7.567847 7.321310 7.829422 23 C 9.563968 7.548625 7.585050 7.508321 7.869318 24 C 8.698337 6.686789 6.541421 6.558244 6.809042 25 C 7.652544 5.486622 5.287230 5.200079 5.508846 26 C 3.289619 2.527682 1.516853 2.516190 3.004269 27 C 4.022650 3.635847 2.525830 3.555055 3.567993 28 C 4.603166 4.771013 3.793503 4.696193 4.572108 29 C 4.614862 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702339 4.709075 5.898128 34 H 4.704610 2.636448 1.919521 2.479562 3.009415 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918823 5.584703 5.821979 4.936895 5.688621 37 H 8.707556 6.489466 6.815471 6.306812 7.009145 38 H 10.311729 8.253895 8.534807 8.253650 8.805299 39 H 9.001729 7.131030 6.870039 7.025360 7.144830 40 H 7.110056 4.979913 4.552445 4.566404 4.737554 41 H 4.531187 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115856 6.037390 43 H 4.437420 5.042186 4.676268 5.095383 5.453641 44 H 2.639260 1.086292 2.183255 2.663877 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686168 3.498514 2.163464 1.088353 48 H 5.818364 4.236235 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722788 10.258272 6.734838 27 C 4.828128 7.187931 6.530312 10.534413 7.363124 28 C 6.071583 8.466922 7.874919 11.877293 8.739322 29 C 6.522917 8.911640 8.507865 12.898899 9.517923 30 C 5.829157 8.135071 7.910536 12.682325 9.047119 31 C 4.500093 6.782014 6.560214 11.426453 7.714712 32 H 7.059183 8.501280 7.732629 10.104551 8.038569 33 H 5.474151 7.182678 7.017648 11.440426 8.010791 34 H 2.470419 4.214244 3.203598 7.088303 3.802831 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268742 9.801500 6.920578 42 H 7.580111 9.971402 9.579873 13.921218 10.586378 43 H 6.474587 8.684627 8.601608 13.555099 9.809003 44 H 3.044625 4.662554 4.599608 9.535431 5.744029 45 H 2.631743 3.929821 3.455185 7.854345 4.314523 46 H 2.745162 4.782415 4.140496 8.473135 5.014417 47 H 2.699094 4.526512 4.395806 9.382212 5.560869 48 H 3.427877 5.713621 5.374981 10.150561 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015540 9.053887 8.999616 7.885104 6.674501 27 C 8.706677 9.619021 9.369453 8.139129 7.046838 28 C 10.083664 11.000506 10.733002 9.484335 8.412930 29 C 10.820408 11.834004 11.694285 10.505175 9.356475 30 C 10.279623 11.387075 11.407703 10.316564 9.085725 31 C 8.923633 10.050472 10.126517 9.085017 7.826036 32 H 8.965799 9.529479 9.243799 8.345764 7.704950 33 H 8.978213 10.028551 10.214751 9.380412 8.252659 34 H 5.149296 6.027668 5.844189 4.703435 3.517948 35 H 6.802466 8.064201 8.377844 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289038 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087147 8.705446 7.418703 6.423837 42 H 11.894969 12.899904 12.734420 11.525902 10.396916 43 H 10.990489 12.148152 12.253548 11.212370 9.951696 44 H 6.707957 7.877700 8.206663 7.445545 6.197714 45 H 5.310457 6.355981 6.568135 5.796701 4.630930 46 H 6.362754 7.338483 7.212641 6.061729 4.842022 47 H 6.749229 7.894677 8.044730 7.085113 5.784536 48 H 7.780711 8.868340 8.852760 7.736736 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137768 5.713049 6.259829 6.255390 33 H 3.393773 4.307314 4.736943 4.448331 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256610 9.528869 9.938508 9.113506 37 H 8.326236 9.154257 10.513613 11.135742 10.472758 38 H 10.034507 10.646469 12.028863 12.830299 12.335231 39 H 8.101112 8.172879 9.469772 10.584750 10.536183 40 H 5.845697 6.097750 7.445955 8.444780 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611743 4.716636 5.485264 5.324352 47 H 3.995959 4.611082 5.522628 5.913003 5.448147 48 H 2.664147 3.038890 3.795303 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388155 5.246161 0.000000 35 H 2.804243 7.004625 4.399276 3.488798 0.000000 36 H 7.763646 9.348690 8.016760 5.250616 5.199770 37 H 9.098681 9.414608 9.050774 5.696843 6.828815 38 H 10.984081 10.350788 10.832928 7.057675 8.936625 39 H 9.377393 8.350048 9.752896 4.963965 8.038072 40 H 7.067308 7.169713 7.724726 2.691091 5.585017 41 H 3.358320 5.064696 5.006587 3.154339 4.414026 42 H 3.376735 6.943426 5.222098 6.904326 5.947149 43 H 2.129379 6.934120 3.784991 6.532446 4.530451 44 H 2.971937 5.153366 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705233 2.395413 3.255553 46 H 4.353277 7.438484 6.391900 2.552958 3.054030 47 H 4.500954 8.579709 6.691633 3.837352 2.508586 48 H 3.199575 7.595333 5.774870 3.652640 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844820 10.138294 7.348481 5.422752 42 H 10.993712 12.213747 13.900973 11.566765 9.466299 43 H 9.610303 11.099058 13.062630 11.485744 9.182457 44 H 5.522571 6.719431 8.685128 7.983154 5.777223 45 H 4.826446 5.503073 7.206561 6.318513 4.272272 46 H 5.800034 6.802180 8.358547 6.287317 3.970818 47 H 5.429686 6.936650 8.818351 7.499728 5.133055 48 H 6.718210 8.072419 9.857034 7.990518 5.625115 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651631 4.331887 47 H 4.720233 6.816446 6.074747 4.766735 4.906387 48 H 3.315817 5.104016 4.705301 4.427658 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6470646862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072126628 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000007 0.000001 -0.000002 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000023 -0.000006 0.000009 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000123 0.000005708 0.000002206 2 9 0.000003030 0.000004236 0.000001912 3 9 -0.000002609 -0.000002477 -0.000001392 4 8 -0.000001119 -0.000001362 -0.000000623 5 7 0.000004754 -0.000001239 0.000000036 6 7 0.000004166 -0.000003721 -0.000000987 7 7 0.000007606 -0.000002983 -0.000000301 8 7 -0.000001512 0.000001290 0.000000295 9 7 -0.000003693 -0.000007428 -0.000003367 10 6 0.000006430 -0.000004569 -0.000001116 11 6 0.000006258 -0.000001376 0.000000711 12 6 0.000003288 0.000000732 0.000000589 13 6 0.000000226 0.000000966 0.000000153 14 6 -0.000001145 0.000003212 0.000001061 15 6 -0.000004040 0.000003423 0.000000816 16 6 -0.000000861 0.000003151 0.000001064 17 6 -0.000000244 0.000004004 0.000001524 18 6 -0.000001077 0.000001690 0.000000615 19 6 -0.000002977 -0.000006052 -0.000002458 20 6 -0.000001635 -0.000000251 -0.000000264 21 6 -0.000000854 0.000000012 -0.000000198 22 6 -0.000001540 -0.000001803 -0.000000871 23 6 -0.000002755 -0.000003950 -0.000001873 24 6 -0.000003413 -0.000004204 -0.000002215 25 6 -0.000003027 -0.000002332 -0.000001299 26 6 0.000000044 0.000000971 0.000000214 27 6 -0.000001493 -0.000000791 -0.000000207 28 6 -0.000001339 -0.000000786 -0.000000363 29 6 -0.000000133 0.000001120 0.000000269 30 6 0.000001242 0.000002734 0.000001484 31 6 0.000001637 0.000002420 0.000001323 32 1 0.000006612 -0.000006689 -0.000001784 33 1 0.000006882 0.000000920 0.000001171 34 1 -0.000001297 -0.000001192 -0.000000617 35 1 -0.000000105 0.000004704 0.000001845 36 1 0.000000131 0.000004849 0.000001879 37 1 0.000000185 0.000001563 0.000000626 38 1 -0.000000774 -0.000001714 -0.000000727 39 1 -0.000004397 -0.000005873 -0.000002801 40 1 -0.000003507 -0.000002535 -0.000001388 41 1 -0.000002270 -0.000002270 -0.000001191 42 1 -0.000000171 0.000001062 0.000000331 43 1 0.000002424 0.000004171 0.000001867 44 1 0.000004141 0.000002286 0.000001410 45 1 0.000003126 0.000000105 0.000000380 46 1 -0.000005069 0.000001758 0.000000066 47 1 -0.000005012 0.000005029 0.000001323 48 1 -0.000004237 0.000003483 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007606 RMS 0.000002799 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 0.000000064 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= -8.91D-11 DEPred=-3.61D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 9.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-2.76930708D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 -0.00000 -0.00000 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00000 -0.00000 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00000 -0.00000 -2.93437 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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-0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.804166D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103195 6.706959 2 9 0 -1.697966 11.030852 3.033323 3 9 0 2.321150 9.169692 -0.074240 4 8 0 1.177312 8.315297 4.492336 5 7 0 1.079642 11.286664 4.980768 6 7 0 2.365451 11.070316 5.325480 7 7 0 2.158557 13.025070 4.211884 8 7 0 -0.480506 7.326291 6.511770 9 7 0 3.577034 4.015010 12.028603 10 6 0 2.968297 12.140094 4.844093 11 6 0 0.977238 12.448367 4.315588 12 6 0 0.046919 10.313792 5.240858 13 6 0 0.063486 9.133602 4.239503 14 6 0 -1.258126 8.319252 4.395877 15 6 0 -1.262497 7.089577 3.487089 16 6 0 -1.427896 7.895374 5.824320 17 6 0 -2.170522 7.374871 8.072293 18 6 0 -0.877202 7.027843 7.795474 19 6 0 2.820718 4.525154 11.313079 20 6 0 0.069099 6.385311 8.712488 21 6 0 -0.209356 6.270766 10.078598 22 6 0 0.686377 5.659861 10.934080 23 6 0 1.889800 5.153202 10.432562 24 6 0 2.181344 5.264808 9.070382 25 6 0 1.275686 5.875456 8.223212 26 6 0 0.192759 9.629653 2.811895 27 6 0 1.221338 9.171608 1.995010 28 6 0 1.317709 9.627950 0.693631 29 6 0 0.424069 10.533401 0.153386 30 6 0 -0.604296 11.000365 0.960189 31 6 0 -0.697939 10.542411 2.259046 32 1 0 4.028993 12.289447 4.960246 33 1 0 0.037466 12.824274 3.946842 34 1 0 0.991861 7.854057 5.328284 35 1 0 -2.085131 8.975073 4.125304 36 1 0 -2.727350 7.232247 8.982023 37 1 0 -1.127547 6.672578 10.482521 38 1 0 0.464511 5.577987 11.988023 39 1 0 3.110638 4.872248 8.683976 40 1 0 1.494869 5.956635 7.169166 41 1 0 1.937679 8.464723 2.381697 42 1 0 0.534559 10.864846 -0.868146 43 1 0 -1.328840 11.713584 0.596346 44 1 0 -0.907553 10.831506 5.209455 45 1 0 0.199152 9.921024 6.243299 46 1 0 -0.412077 6.452164 3.721664 47 1 0 -2.178027 6.518111 3.627601 48 1 0 -1.197659 7.387403 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849523 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647048 4.215470 4.784556 0.000000 5 N 5.382593 3.401924 5.619254 3.012828 0.000000 6 N 6.201970 4.665500 5.724623 3.113829 1.348679 7 N 7.487680 4.498742 5.767255 4.819072 2.185702 8 N 2.551101 5.225474 7.390733 2.793673 4.523559 9 N 9.328373 12.568323 13.214644 9.002580 10.430048 10 C 7.364374 5.126725 5.782048 4.237975 2.077026 11 C 6.296996 3.287897 5.641489 4.141683 1.342573 12 C 3.966830 2.903792 5.893331 2.414965 1.442444 13 C 3.993448 2.856071 4.868955 1.405047 2.493536 14 C 2.844646 3.066396 5.789336 2.437351 3.822668 15 C 3.752979 3.991139 5.463741 2.909567 5.033114 16 C 1.731166 4.206403 7.104381 2.955947 4.301183 17 C 1.711870 6.243455 9.474307 4.990839 5.951741 18 C 2.538386 6.275016 8.760672 4.097473 5.467117 19 C 8.171588 11.458489 12.308222 7.974240 9.425897 20 C 3.975442 7.546952 9.488472 4.771023 6.242612 21 C 4.688198 8.631934 10.857594 6.108132 7.266954 22 C 6.059623 9.846553 11.669383 6.984871 8.201067 23 C 6.749035 10.107798 11.256605 6.767036 8.246077 24 C 6.283986 9.205563 9.944434 5.592143 7.362163 25 C 4.971895 7.896560 8.988476 4.458916 6.311343 26 C 5.204106 2.363732 3.615437 2.349629 2.869888 27 C 6.352218 3.613478 2.343370 2.640426 3.661734 28 C 7.503054 4.066520 1.344068 4.021558 4.602994 29 C 7.740918 3.611721 2.347431 4.930908 4.929584 30 C 6.833819 2.344127 3.602726 4.781191 4.368372 31 C 5.531198 1.355778 4.055056 3.669358 3.334887 32 H 8.283865 6.172127 6.164061 4.913746 3.115231 33 H 6.208921 2.657555 5.894089 4.682701 2.125883 34 H 4.138777 4.753319 5.717095 0.972596 3.451270 35 H 2.844879 2.359778 6.090103 3.348664 4.011367 36 H 2.442370 7.132746 10.547840 6.047865 6.851389 37 H 4.410473 8.649306 11.383071 6.625195 7.512041 38 H 6.753044 10.704985 12.721857 8.011633 9.059195 39 H 7.106785 9.642663 9.787628 5.758661 7.680067 40 H 4.915171 7.283342 7.967020 3.581835 5.776739 41 H 6.501284 4.497505 2.583729 2.248396 3.931253 42 H 8.764865 4.498131 2.587613 5.970603 5.889383 43 H 7.269880 2.557583 4.499278 5.745250 5.020578 44 H 3.696800 2.323799 6.411207 3.345479 2.051442 45 H 3.624944 3.890336 6.706614 2.569246 2.057722 46 H 4.223800 4.805383 5.409656 2.567364 5.213728 47 H 3.538349 4.576948 6.401336 3.903325 5.931490 48 H 4.648440 3.724857 4.678741 3.271830 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850204 6.688065 0.000000 9 N 9.806995 12.012259 7.606817 0.000000 10 C 1.318931 1.355931 6.152080 10.862998 0.000000 11 C 2.201371 1.318656 5.760546 11.720539 2.082946 12 C 2.440303 3.587315 3.289158 9.910089 3.468032 13 C 3.198319 4.419684 2.953896 9.960677 4.224032 14 C 4.643578 5.818272 2.463264 10.008186 5.715100 15 C 5.691043 6.889050 3.133087 10.287443 6.726722 16 C 4.971778 6.463464 1.301534 8.865647 6.189103 17 C 6.463462 8.097433 2.300813 7.744382 7.715962 18 C 5.740842 7.617394 1.376349 6.843739 7.045113 19 C 8.882441 11.095675 6.465061 1.159412 9.992841 20 C 6.220477 8.289009 2.455742 5.377784 7.515807 21 C 7.228931 9.254511 3.729600 4.819513 8.482130 22 C 7.971745 10.079759 4.867795 3.501345 9.180878 23 C 7.830759 10.036702 5.070827 2.586424 9.011704 24 C 6.911014 9.155718 4.228670 3.501574 8.108659 25 C 6.047397 8.245434 2.849239 4.820629 7.316355 26 C 3.621354 4.165716 4.409970 11.310404 4.258609 27 C 4.000765 4.543356 5.167455 11.524444 4.470016 28 C 4.963084 4.962414 6.510142 12.848784 5.124612 29 C 5.550477 5.068360 7.178639 13.908681 5.572907 30 C 5.280157 4.722956 6.658393 13.740033 5.398807 31 C 4.366469 4.258724 5.336325 12.503064 4.761968 32 H 2.094528 2.144695 6.883003 10.891844 1.077439 33 H 3.224364 2.146997 6.088922 12.467820 3.140531 34 H 3.497296 5.417278 1.961387 8.143444 4.744560 35 H 5.063412 5.866759 3.314894 10.914416 6.005926 36 H 7.351034 8.954502 3.340553 7.705681 8.581947 37 H 7.624711 9.511757 4.075888 5.620154 8.857852 38 H 8.841309 10.899412 5.825716 3.483151 10.018279 39 H 7.088783 9.347436 4.861802 3.484095 8.221103 40 H 5.505164 7.690823 2.492034 5.632002 6.768464 41 H 3.954486 4.918855 4.919467 10.749429 4.542457 42 H 6.461840 5.754184 8.247114 14.916536 6.338691 43 H 6.035419 5.191729 7.413518 14.629838 6.057281 44 H 3.283755 3.899731 3.763632 10.633764 4.107080 45 H 2.618419 4.195356 2.695673 8.930893 3.814474 46 H 5.622652 7.074713 2.924632 9.531945 6.711134 47 H 6.651959 7.841419 3.442843 10.486329 7.718237 48 H 5.879913 6.795553 4.132810 11.228154 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439243 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866809 3.896901 2.549980 1.529057 0.000000 16 C 5.365695 2.892102 2.503812 1.499647 2.477763 17 C 7.054189 4.644494 4.772233 3.903890 4.682947 18 C 6.703032 4.263512 4.238402 3.656515 4.326020 19 C 10.730358 8.835959 8.881194 8.881432 9.192117 20 C 7.544408 5.242678 5.249832 4.912717 5.438192 21 C 8.531298 6.309950 6.508864 6.131030 6.725143 22 C 9.485402 7.381109 7.567842 7.321308 7.829423 23 C 9.563973 7.548623 7.585051 7.508321 7.869315 24 C 8.698358 6.686798 6.541428 6.558245 6.809036 25 C 7.652564 5.486632 5.287238 5.200080 5.508840 26 C 3.289627 2.527681 1.516852 2.516190 3.004271 27 C 4.022663 3.635846 2.525830 3.555055 3.567996 28 C 4.603178 4.771012 3.793503 4.696194 4.572112 29 C 4.614869 5.106157 4.334260 5.072570 5.081142 30 C 3.982043 4.384015 3.832054 4.406792 4.702417 31 C 3.266228 3.081928 2.546904 3.134054 3.707949 32 H 3.123147 4.454084 5.118991 6.635856 7.563644 33 H 1.077243 2.824373 3.702349 4.709077 5.898138 34 H 4.704620 2.636448 1.919521 2.479562 3.009411 35 H 4.634445 2.753591 2.157482 1.089609 2.153866 36 H 7.918806 5.584694 5.821977 4.936895 5.688624 37 H 8.707521 6.489441 6.815459 6.306808 7.009149 38 H 10.311705 8.253877 8.534798 8.253648 8.805301 39 H 9.001765 7.131047 6.870051 7.025363 7.144822 40 H 7.110093 4.979935 4.552461 4.566407 4.737543 41 H 4.531203 3.894718 2.722396 3.780377 3.654319 42 H 5.438253 6.153160 5.413611 6.115856 6.037395 43 H 4.437417 5.042184 4.676267 5.095383 5.453645 44 H 2.639257 1.086292 2.183255 2.663874 4.134557 45 H 3.272453 1.087350 2.157229 2.846453 4.213099 46 H 6.183639 4.175021 2.772080 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818370 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140544 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828129 7.187931 6.530313 10.534418 7.363126 28 C 6.071583 8.466922 7.874920 11.877299 8.739325 29 C 6.522917 8.911638 8.507865 12.898903 9.517924 30 C 5.829155 8.135066 7.910534 12.682327 9.047117 31 C 4.500091 6.782009 6.560211 11.426454 7.714710 32 H 7.059188 8.501287 7.732642 10.104587 8.038589 33 H 5.474144 7.182656 7.017635 11.440425 8.010782 34 H 2.470421 4.214245 3.203600 7.088306 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478421 1.076108 2.207425 6.598730 2.934292 37 H 4.825379 2.718494 2.721967 4.570564 2.155806 38 H 6.851476 5.050261 4.634624 2.667530 3.396653 39 H 6.157533 5.876046 4.619403 2.667717 3.397224 40 H 3.756311 4.032632 2.677026 4.580287 2.144395 41 H 4.847979 7.102673 6.268745 9.801507 6.920583 42 H 7.580111 9.971400 9.579874 13.921223 10.586380 43 H 6.474585 8.684621 8.601605 13.555100 9.809001 44 H 3.044615 4.662537 4.599595 9.535424 5.744018 45 H 2.631745 3.929817 3.455182 7.854342 4.314519 46 H 2.745160 4.782414 4.140493 8.473129 5.014412 47 H 2.699097 4.526520 4.395810 9.382212 5.560872 48 H 3.427877 5.713624 5.374980 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015534 9.053883 8.999618 7.885112 6.674509 27 C 8.706674 9.619019 9.369457 8.139139 7.046849 28 C 10.083661 11.000505 10.733007 9.484346 8.412940 29 C 10.820403 11.834000 11.694288 10.505184 9.356484 30 C 10.279615 11.387069 11.407704 10.316571 9.085732 31 C 8.923624 10.050465 10.126517 9.085024 7.826042 32 H 8.965805 9.529491 9.243830 8.345812 7.704994 33 H 8.978186 10.028529 10.214747 9.380426 8.252672 34 H 5.149292 6.027666 5.844191 4.703443 3.517957 35 H 6.802464 8.064199 8.377844 7.511502 6.139671 36 H 2.909848 4.235145 5.267311 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286464 9.087148 8.705452 7.418715 6.423849 42 H 11.894965 12.899901 12.734424 11.525912 10.396926 43 H 10.990479 12.148144 12.253547 11.212376 9.951702 44 H 6.707934 7.877681 8.206654 7.445547 6.197717 45 H 5.310441 6.355968 6.568132 5.796708 4.630939 46 H 6.362752 7.338480 7.212635 6.061719 4.842011 47 H 6.749238 7.894685 8.044731 7.085108 5.784530 48 H 7.780711 8.868338 8.852755 7.736728 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138736 5.137750 5.713023 6.259799 6.255362 33 H 3.393792 4.307340 4.736971 4.448356 3.557893 34 H 3.181748 3.591562 4.973217 5.854985 5.614911 35 H 2.709668 3.938213 4.876674 4.949808 4.038891 36 H 7.234989 8.256610 9.528868 9.938505 9.113501 37 H 8.326224 9.154249 10.513604 11.135731 10.472743 38 H 10.034499 10.646465 12.028858 12.830292 12.335221 39 H 8.101126 8.172895 9.469789 10.584765 10.536196 40 H 5.845713 6.097767 7.445971 8.444795 8.270254 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197630 5.176196 5.236976 4.263419 45 H 3.443758 4.433334 5.668851 6.124756 5.451767 46 H 3.360050 3.611752 4.716647 5.485275 5.324361 47 H 3.995959 4.611083 5.522630 5.913004 5.448148 48 H 2.664148 3.038888 3.795303 4.214925 3.949897 31 32 33 34 35 31 C 0.000000 32 H 5.717735 0.000000 33 H 2.931957 4.152748 0.000000 34 H 4.416208 5.388164 5.246171 0.000000 35 H 2.804242 7.004621 4.399274 3.488798 0.000000 36 H 7.763640 9.348697 8.016733 5.250617 5.199769 37 H 9.098666 9.414598 9.050730 5.696836 6.828811 38 H 10.984070 10.350792 10.832896 7.057670 8.936622 39 H 9.377405 8.350113 9.752924 4.963976 8.038076 40 H 7.067321 7.169771 7.724756 2.691110 5.585021 41 H 3.358320 5.064684 5.006613 3.154340 4.414025 42 H 3.376736 6.943393 5.222123 6.904326 5.947147 43 H 2.129379 6.934091 3.785003 6.532445 4.530449 44 H 2.971940 5.153367 2.541334 3.533708 2.451207 45 H 4.131000 4.682237 3.705228 2.395410 3.255560 46 H 4.353285 7.438485 6.391915 2.552954 3.054030 47 H 4.500955 8.579706 6.691637 3.837351 2.508585 48 H 3.199580 7.595321 5.774885 3.652632 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304008 4.943497 4.291478 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175928 8.844815 10.138292 7.348498 5.422771 42 H 10.993709 12.213736 13.900966 11.566781 9.466314 43 H 9.610296 11.099041 13.062617 11.485756 9.182470 44 H 5.522553 6.719398 8.685103 7.983164 5.777237 45 H 4.826442 5.503048 7.206542 6.318528 4.272294 46 H 5.800034 6.802181 8.358546 6.287304 3.970802 47 H 5.429695 6.936664 8.818362 7.499718 5.133041 48 H 6.718214 8.072422 9.857034 7.990508 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715540 0.000000 45 H 4.478310 7.181639 6.118505 1.767090 0.000000 46 H 3.371537 6.436943 6.187940 4.651629 4.331885 47 H 4.720234 6.816448 6.074748 4.766732 4.906391 48 H 3.315812 5.104021 4.705308 4.427659 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389102 0.0704136 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 3134.6472727574 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6074207293 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3250. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000080 0.000005691 0.000002218 2 9 0.000002751 0.000004340 0.000002112 3 9 -0.000002898 -0.000002361 -0.000001128 4 8 -0.000000971 -0.000001353 -0.000000672 5 7 0.000004874 -0.000001136 0.000000118 6 7 0.000005008 -0.000003790 -0.000000757 7 7 0.000007170 -0.000003137 -0.000000287 8 7 -0.000001384 0.000001224 0.000000350 9 7 -0.000003610 -0.000007472 -0.000003304 10 6 0.000006072 -0.000004904 -0.000000957 11 6 0.000006405 -0.000000612 0.000000091 12 6 0.000003068 0.000000515 0.000000674 13 6 0.000000194 0.000000580 0.000000505 14 6 -0.000001107 0.000003196 0.000001083 15 6 -0.000004049 0.000003327 0.000000780 16 6 -0.000000934 0.000003210 0.000001171 17 6 -0.000000217 0.000004026 0.000001505 18 6 -0.000001106 0.000001737 0.000000505 19 6 -0.000003249 -0.000005877 -0.000002691 20 6 -0.000001634 -0.000000237 -0.000000359 21 6 -0.000000868 -0.000000047 -0.000000099 22 6 -0.000001401 -0.000001908 -0.000000860 23 6 -0.000002648 -0.000003984 -0.000001944 24 6 -0.000003430 -0.000004204 -0.000002022 25 6 -0.000002911 -0.000002358 -0.000001218 26 6 0.000000327 0.000000700 0.000000482 27 6 -0.000001079 -0.000000911 -0.000000741 28 6 -0.000001359 -0.000000698 -0.000000563 29 6 -0.000000006 0.000000922 0.000000512 30 6 0.000001448 0.000002774 0.000000980 31 6 0.000001258 0.000002855 0.000001060 32 1 0.000006582 -0.000006727 -0.000001765 33 1 0.000006887 0.000000880 0.000001167 34 1 -0.000001367 -0.000001168 -0.000000616 35 1 -0.000000141 0.000004798 0.000001799 36 1 0.000000105 0.000004860 0.000001882 37 1 0.000000148 0.000001543 0.000000625 38 1 -0.000000787 -0.000001723 -0.000000766 39 1 -0.000004460 -0.000005820 -0.000002776 40 1 -0.000003512 -0.000002506 -0.000001414 41 1 -0.000002318 -0.000002263 -0.000001130 42 1 -0.000000200 0.000001043 0.000000437 43 1 0.000002432 0.000004149 0.000001922 44 1 0.000004005 0.000002395 0.000001408 45 1 0.000003125 0.000000042 0.000000443 46 1 -0.000005047 0.000001779 0.000000074 47 1 -0.000004999 0.000005079 0.000001356 48 1 -0.000004246 0.000003532 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007472 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000068 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 7.96D-11 DEPred=-5.80D-12 R=-1.37D+01 Trust test=-1.37D+01 RLast= 5.54D-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 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-5.18260958D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002849 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -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 0.000028 0.000004 NO Predicted change in Energy=-1.649542D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103189 6.706963 2 9 0 -1.697970 11.030858 3.033316 3 9 0 2.321139 9.169672 -0.074240 4 8 0 1.177307 8.315307 4.492342 5 7 0 1.079650 11.286667 4.980769 6 7 0 2.365450 11.070317 5.325513 7 7 0 2.158593 13.025049 4.211873 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577046 4.015014 12.028595 10 6 0 2.968313 12.140080 4.844118 11 6 0 0.977269 12.448356 4.315562 12 6 0 0.046916 10.313806 5.240855 13 6 0 0.063481 9.133611 4.239506 14 6 0 -1.258131 8.319264 4.395884 15 6 0 -1.262508 7.089588 3.487095 16 6 0 -1.427898 7.895384 5.824326 17 6 0 -2.170526 7.374862 8.072294 18 6 0 -0.877204 7.027844 7.795478 19 6 0 2.820727 4.525157 11.313073 20 6 0 0.069099 6.385313 8.712489 21 6 0 -0.209373 6.270724 10.078592 22 6 0 0.686362 5.659820 10.934072 23 6 0 1.889806 5.153204 10.432559 24 6 0 2.181368 5.264854 9.070386 25 6 0 1.275706 5.875500 8.223218 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221330 9.171602 1.995010 28 6 0 1.317700 9.627936 0.693629 29 6 0 0.424061 10.533385 0.153379 30 6 0 -0.604303 11.000356 0.960180 31 6 0 -0.697944 10.542411 2.259041 32 1 0 4.029008 12.289430 4.960291 33 1 0 0.037506 12.824262 3.946788 34 1 0 0.991855 7.854070 5.328291 35 1 0 -2.085136 8.975086 4.125314 36 1 0 -2.727357 7.232230 8.982022 37 1 0 -1.127581 6.672500 10.482512 38 1 0 0.464483 5.577912 11.988009 39 1 0 3.110677 4.872328 8.683983 40 1 0 1.494904 5.956711 7.169178 41 1 0 1.937670 8.464719 2.381701 42 1 0 0.534550 10.864823 -0.868154 43 1 0 -1.328846 11.713574 0.596334 44 1 0 -0.907552 10.831528 5.209443 45 1 0 0.199137 9.921041 6.243299 46 1 0 -0.412085 6.452178 3.721662 47 1 0 -2.178036 6.518122 3.627614 48 1 0 -1.197679 7.387415 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784554 0.000000 5 N 5.382609 3.401939 5.619259 3.012819 0.000000 6 N 6.201972 4.665523 5.724661 3.113830 1.348680 7 N 7.487704 4.498763 5.767245 4.819051 2.185702 8 N 2.551101 5.225479 7.390726 2.793670 4.523555 9 N 9.328374 12.568330 13.214629 9.002576 10.430042 10 C 7.364384 5.126751 5.782077 4.237964 2.077026 11 C 6.297027 3.287911 5.641464 4.141661 1.342573 12 C 3.966845 2.903794 5.893333 2.414965 1.442444 13 C 3.993453 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822668 15 C 3.752971 3.991134 5.463733 2.909571 5.033114 16 C 1.731166 4.206409 7.104377 2.955946 4.301185 17 C 1.711870 6.243471 9.474303 4.990840 5.951756 18 C 2.538386 6.275027 8.760666 4.097473 5.467123 19 C 8.171589 11.458497 12.308209 7.974236 9.425892 20 C 3.975443 7.546962 9.488464 4.771022 6.242614 21 C 4.688198 8.631959 10.857596 6.108141 7.266984 22 C 6.059624 9.846575 11.669382 6.984878 8.201091 23 C 6.749036 10.107807 11.256593 6.767033 8.246074 24 C 6.283987 9.205557 9.944412 5.592127 7.362132 25 C 4.971896 7.896553 8.988454 4.458899 6.311311 26 C 5.204112 2.363733 3.615437 2.349629 2.869894 27 C 6.352220 3.613478 2.343369 2.640425 3.661738 28 C 7.503056 4.066521 1.344068 4.021557 4.603002 29 C 7.740923 3.611721 2.347430 4.930907 4.929596 30 C 6.833828 2.344127 3.602726 4.781191 4.368387 31 C 5.531208 1.355778 4.055056 3.669359 3.334901 32 H 8.283868 6.172156 6.164107 4.913738 3.115231 33 H 6.208965 2.657557 5.894037 4.682675 2.125883 34 H 4.138776 4.753321 5.717093 0.972596 3.451261 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132764 10.547837 6.047866 6.851407 37 H 4.410474 8.649344 11.383082 6.625214 7.512096 38 H 6.753045 10.705016 12.721862 8.011646 9.059234 39 H 7.106785 9.642646 9.787595 5.758636 7.680014 40 H 4.915173 7.283321 7.966987 3.581800 5.776677 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587612 5.970602 5.889396 43 H 7.269892 2.557584 4.499277 5.745250 5.020595 44 H 3.696831 2.323795 6.411202 3.345480 2.051443 45 H 3.624949 3.890335 6.706620 2.569251 2.057722 46 H 4.223796 4.805376 5.409636 2.567365 5.213723 47 H 3.538333 4.576947 6.401329 3.903326 5.931490 48 H 4.648431 3.724846 4.678739 3.271841 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688057 0.000000 9 N 9.806965 12.012239 7.606817 0.000000 10 C 1.318931 1.355931 6.152064 10.862963 0.000000 11 C 2.201372 1.318656 5.760546 11.720536 2.082946 12 C 2.440303 3.587314 3.289162 9.910097 3.468032 13 C 3.198328 4.419677 2.953895 9.960677 4.224034 14 C 4.643581 5.818271 2.463264 10.008186 5.715102 15 C 5.691051 6.889044 3.133090 10.287444 6.726725 16 C 4.971771 6.463466 1.301534 8.865647 6.189098 17 C 6.463457 8.097453 2.300813 7.744384 7.715964 18 C 5.740829 7.617398 1.376349 6.843739 7.045104 19 C 8.882413 11.095658 6.465061 1.159412 9.992808 20 C 6.220458 8.289007 2.455742 5.377784 7.515790 21 C 7.228939 9.254543 3.729603 4.819513 8.482143 22 C 7.971747 10.079783 4.867797 3.501346 9.180883 23 C 7.830733 10.036689 5.070827 2.586424 9.011675 24 C 6.910959 9.155670 4.228668 3.501574 8.108598 25 C 6.047343 8.245388 2.849237 4.820629 7.316297 26 C 3.621380 4.165713 4.409969 11.310402 4.258627 27 C 4.000796 4.543345 5.167451 11.524436 4.470036 28 C 4.963123 4.962411 6.510138 12.848774 5.124642 29 C 5.550518 5.068369 7.178636 13.908674 5.572945 30 C 5.280195 4.722974 6.658394 13.740032 5.398845 31 C 4.366500 4.258738 5.336327 12.503065 4.761997 32 H 2.094528 2.144695 6.882983 10.891792 1.077439 33 H 3.224365 2.146997 6.088928 12.467830 3.140531 34 H 3.497287 5.417259 1.961383 8.143441 4.744544 35 H 5.063417 5.866765 3.314894 10.914416 6.005932 36 H 7.351030 8.954528 3.340553 7.705685 8.581952 37 H 7.624743 9.511821 4.075894 5.620153 8.857893 38 H 8.841326 10.899457 5.825719 3.483152 10.018303 39 H 7.088706 9.347358 4.861798 3.484095 8.221014 40 H 5.505081 7.690743 2.492029 5.632001 6.768374 41 H 3.954512 4.918836 4.919460 10.749418 4.542467 42 H 6.461884 5.754196 8.247111 14.916528 6.338733 43 H 6.035457 5.191755 7.413520 14.629839 6.057323 44 H 3.283753 3.899734 3.763647 10.633782 4.107080 45 H 2.618411 4.195357 2.695674 8.930906 3.814470 46 H 5.622655 7.074696 2.924639 9.531950 6.711128 47 H 6.651963 7.841417 3.442841 10.486325 7.718239 48 H 5.879931 6.795549 4.132814 11.228159 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528898 1.560216 0.000000 15 C 5.866800 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503812 1.499648 2.477763 17 C 7.054218 4.644512 4.772238 3.903890 4.682940 18 C 6.703046 4.263524 4.238405 3.656516 4.326018 19 C 10.730357 8.835967 8.881194 8.881432 9.192119 20 C 7.544417 5.242690 5.249834 4.912717 5.438191 21 C 8.531340 6.309984 6.508879 6.131034 6.725137 22 C 9.485437 7.381138 7.567854 7.321311 7.829418 23 C 9.563975 7.548632 7.585052 7.508322 7.869316 24 C 8.698328 6.686786 6.541417 6.558243 6.809043 25 C 7.652534 5.486618 5.287225 5.200077 5.508848 26 C 3.289613 2.527682 1.516853 2.516189 3.004266 27 C 4.022640 3.635847 2.525830 3.555053 3.567990 28 C 4.603158 4.771014 3.793503 4.696192 4.572104 29 C 4.614858 5.106159 4.334260 5.072568 5.081132 30 C 3.982042 4.384018 3.832055 4.406791 4.702408 31 C 3.266227 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118997 6.635858 7.563650 33 H 1.077243 2.824373 3.702332 4.709073 5.898121 34 H 4.704603 2.636448 1.919520 2.479562 3.009417 35 H 4.634449 2.753588 2.157481 1.089609 2.153866 36 H 7.918842 5.584714 5.821983 4.936895 5.688616 37 H 8.707593 6.489493 6.815484 6.306815 7.009139 38 H 10.311760 8.253917 8.534817 8.253652 8.805294 39 H 9.001707 7.131021 6.870031 7.025358 7.144833 40 H 7.110029 4.979897 4.552433 4.566401 4.737559 41 H 4.531176 3.894719 2.722396 3.780375 3.654315 42 H 5.438243 6.153162 5.413612 6.115854 6.037384 43 H 4.437424 5.042187 4.676268 5.095382 5.453636 44 H 2.639262 1.086292 2.183255 2.663879 4.134560 45 H 3.272457 1.087350 2.157229 2.846448 4.213098 46 H 6.183621 4.175021 2.772077 2.157864 1.088362 47 H 6.752547 4.686169 3.498513 2.163464 1.088353 48 H 5.818358 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140542 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828127 7.187931 6.530311 10.534411 7.363122 28 C 6.071581 8.466922 7.874918 11.877291 8.739321 29 C 6.522916 8.911642 8.507865 12.898898 9.517923 30 C 5.829158 8.135074 7.910538 12.682327 9.047121 31 C 4.500094 6.782019 6.560217 11.426456 7.714715 32 H 7.059180 8.501280 7.732624 10.104538 8.038561 33 H 5.474157 7.182699 7.017661 11.440437 8.010804 34 H 2.470418 4.214244 3.203598 7.088303 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825384 2.718492 2.721969 4.570563 2.155806 38 H 6.851479 5.050260 4.634625 2.667530 3.396653 39 H 6.157530 5.876049 4.619403 2.667717 3.397224 40 H 3.756308 4.032636 2.677026 4.580286 2.144395 41 H 4.847975 7.102670 6.268740 9.801496 6.920575 42 H 7.580110 9.971404 9.579873 13.921217 10.586378 43 H 6.474588 8.684632 8.601611 13.555102 9.809006 44 H 3.044632 4.662570 4.599620 9.535443 5.744041 45 H 2.631743 3.929829 3.455193 7.854356 4.314532 46 H 2.745162 4.782412 4.140495 8.473134 5.014416 47 H 2.699093 4.526504 4.395801 9.382208 5.560864 48 H 3.427876 5.713618 5.374980 10.150560 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885099 6.674495 27 C 8.706681 9.619024 9.369451 8.139121 7.046830 28 C 10.083668 11.000509 10.733000 9.484327 8.412922 29 C 10.820414 11.834009 11.694284 10.505168 9.356468 30 C 10.279631 11.387083 11.407705 10.316559 9.085720 31 C 8.923642 10.050481 10.126520 9.085013 7.826031 32 H 8.965806 9.529484 9.243788 8.345736 7.704924 33 H 8.978242 10.028578 10.214762 9.380407 8.252653 34 H 5.149300 6.027672 5.844189 4.703430 3.517941 35 H 6.802469 8.064203 8.377845 7.511499 6.139667 36 H 2.909846 4.235145 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286467 9.087148 8.705442 7.418694 6.423828 42 H 11.894975 12.899909 12.734419 11.525895 10.396909 43 H 10.990499 12.148162 12.253551 11.212366 9.951692 44 H 6.707980 7.877722 8.206675 7.445547 6.197715 45 H 5.310477 6.356001 6.568145 5.796701 4.630927 46 H 6.362749 7.338478 7.212640 6.061731 4.842025 47 H 6.749219 7.894668 8.044726 7.085114 5.784538 48 H 7.780708 8.868337 8.852759 7.736737 6.467194 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138761 5.137780 5.713068 6.259852 6.255411 33 H 3.393759 4.307296 4.736923 4.448313 3.557862 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234995 8.256611 9.528869 9.938510 9.113511 37 H 8.326248 9.154266 10.513621 11.135754 10.472773 38 H 10.034516 10.646476 12.028869 12.830308 12.335243 39 H 8.101102 8.172867 9.469759 10.584738 10.536173 40 H 5.845684 6.097735 7.445940 8.444766 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360039 3.611737 4.716628 5.485256 5.324345 47 H 3.995957 4.611079 5.522624 5.912998 5.448143 48 H 2.664145 3.038888 3.795299 4.214915 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717771 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388148 5.246155 0.000000 35 H 2.804244 7.004628 4.399277 3.488797 0.000000 36 H 7.763651 9.348692 8.016786 5.250616 5.199770 37 H 9.098697 9.414628 9.050817 5.696851 6.828820 38 H 10.984093 10.350803 10.832965 7.057681 8.936628 39 H 9.377384 8.350007 9.752879 4.963956 8.038070 40 H 7.067296 7.169671 7.724704 2.691076 5.585014 41 H 3.358320 5.064705 5.006569 3.154338 4.414026 42 H 3.376735 6.943452 5.222080 6.904325 5.947149 43 H 2.129379 6.934143 3.784982 6.532446 4.530452 44 H 2.971935 5.153366 2.541343 3.533713 2.451207 45 H 4.131001 4.682230 3.705236 2.395414 3.255549 46 H 4.353273 7.438482 6.391891 2.552961 3.054030 47 H 4.500952 8.579710 6.691629 3.837352 2.508587 48 H 3.199570 7.595339 5.774859 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175924 8.844826 10.138298 7.348467 5.422737 42 H 10.993713 12.213758 13.900981 11.566753 9.466285 43 H 9.610309 11.099075 13.062643 11.485734 9.182446 44 H 5.522588 6.719463 8.685155 7.983149 5.777213 45 H 4.826456 5.503102 7.206585 6.318505 4.272256 46 H 5.800030 6.802174 8.358541 6.287321 3.970826 47 H 5.429676 6.936636 8.818339 7.499733 5.133064 48 H 6.718205 8.072415 9.857030 7.990521 5.625120 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371523 6.436923 6.187925 4.651632 4.331888 47 H 4.720231 6.816441 6.074744 4.766737 4.906386 48 H 3.315818 5.104010 4.705294 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 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 3134.6467443541 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068923350 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 3.97D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2367 1182. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000133 0.000005704 0.000002188 2 9 0.000002926 0.000004324 0.000001989 3 9 -0.000002688 -0.000002435 -0.000001332 4 8 -0.000001182 -0.000001301 -0.000000603 5 7 0.000004631 -0.000001344 -0.000000025 6 7 0.000004660 -0.000003673 -0.000000818 7 7 0.000007349 -0.000003145 -0.000000304 8 7 -0.000001505 0.000001294 0.000000368 9 7 -0.000003685 -0.000007426 -0.000003346 10 6 0.000006213 -0.000004703 -0.000001116 11 6 0.000006644 -0.000000739 0.000000581 12 6 0.000003067 0.000000394 0.000000565 13 6 0.000000432 0.000000832 0.000000273 14 6 -0.000001163 0.000003150 0.000001136 15 6 -0.000004037 0.000003427 0.000000866 16 6 -0.000000934 0.000003095 0.000001060 17 6 -0.000000255 0.000004015 0.000001519 18 6 -0.000001102 0.000001673 0.000000508 19 6 -0.000003157 -0.000005942 -0.000002640 20 6 -0.000001643 -0.000000222 -0.000000224 21 6 -0.000000853 -0.000000048 -0.000000157 22 6 -0.000001362 -0.000001849 -0.000000941 23 6 -0.000002737 -0.000003956 -0.000001843 24 6 -0.000003470 -0.000004229 -0.000002069 25 6 -0.000002875 -0.000002379 -0.000001264 26 6 0.000000086 0.000000945 0.000000304 27 6 -0.000001271 -0.000000859 -0.000000447 28 6 -0.000001392 -0.000000758 -0.000000353 29 6 -0.000000084 0.000001086 0.000000332 30 6 0.000001390 0.000002714 0.000001263 31 6 0.000001480 0.000002542 0.000001196 32 1 0.000006584 -0.000006670 -0.000001798 33 1 0.000006840 0.000000830 0.000001205 34 1 -0.000001311 -0.000001178 -0.000000636 35 1 -0.000000131 0.000004770 0.000001826 36 1 0.000000147 0.000004858 0.000001906 37 1 0.000000164 0.000001598 0.000000632 38 1 -0.000000785 -0.000001702 -0.000000739 39 1 -0.000004427 -0.000005855 -0.000002803 40 1 -0.000003520 -0.000002537 -0.000001388 41 1 -0.000002312 -0.000002244 -0.000001164 42 1 -0.000000187 0.000001058 0.000000375 43 1 0.000002409 0.000004164 0.000001910 44 1 0.000004055 0.000002337 0.000001371 45 1 0.000003167 0.000000103 0.000000423 46 1 -0.000005068 0.000001762 0.000000063 47 1 -0.000005006 0.000005025 0.000001321 48 1 -0.000004237 0.000003494 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007426 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000040 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 126 DE= -4.87D-11 DEPred=-1.65D-11 R= 2.95D+00 Trust test= 2.95D+00 RLast= 9.58D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.81123028D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002301 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000118 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.043911D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103194 6.706960 2 9 0 -1.697966 11.030854 3.033322 3 9 0 2.321147 9.169688 -0.074241 4 8 0 1.177311 8.315298 4.492337 5 7 0 1.079644 11.286664 4.980768 6 7 0 2.365451 11.070316 5.325486 7 7 0 2.158563 13.025065 4.211882 8 7 0 -0.480507 7.326293 6.511771 9 7 0 3.577037 4.015012 12.028602 10 6 0 2.968300 12.140091 4.844098 11 6 0 0.977244 12.448364 4.315583 12 6 0 0.046919 10.313794 5.240857 13 6 0 0.063485 9.133603 4.239503 14 6 0 -1.258127 8.319254 4.395878 15 6 0 -1.262500 7.089579 3.487090 16 6 0 -1.427897 7.895375 5.824321 17 6 0 -2.170522 7.374869 8.072293 18 6 0 -0.877202 7.027843 7.795475 19 6 0 2.820720 4.525155 11.313078 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209359 6.270758 10.078597 22 6 0 0.686374 5.659853 10.934078 23 6 0 1.889801 5.153203 10.432562 24 6 0 2.181349 5.264818 9.070383 25 6 0 1.275690 5.875465 8.223214 26 6 0 0.192758 9.629653 2.811895 27 6 0 1.221337 9.171606 1.995009 28 6 0 1.317707 9.627947 0.693630 29 6 0 0.424068 10.533398 0.153385 30 6 0 -0.604297 11.000364 0.960187 31 6 0 -0.697939 10.542412 2.259045 32 1 0 4.028995 12.289445 4.960255 33 1 0 0.037473 12.824270 3.946832 34 1 0 0.991859 7.854058 5.328285 35 1 0 -2.085132 8.975075 4.125306 36 1 0 -2.727351 7.232245 8.982023 37 1 0 -1.127554 6.672563 10.482519 38 1 0 0.464506 5.577972 11.988020 39 1 0 3.110646 4.872265 8.683978 40 1 0 1.494877 5.956651 7.169169 41 1 0 1.937677 8.464721 2.381697 42 1 0 0.534558 10.864843 -0.868147 43 1 0 -1.328840 11.713584 0.596344 44 1 0 -0.907553 10.831508 5.209453 45 1 0 0.199150 9.921026 6.243299 46 1 0 -0.412081 6.452166 3.721663 47 1 0 -2.178031 6.518114 3.627602 48 1 0 -1.197663 7.387406 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849527 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647048 4.215471 4.784556 0.000000 5 N 5.382596 3.401926 5.619255 3.012826 0.000000 6 N 6.201971 4.665505 5.724631 3.113831 1.348680 7 N 7.487684 4.498744 5.767253 4.819069 2.185702 8 N 2.551101 5.225476 7.390732 2.793672 4.523559 9 N 9.328373 12.568324 13.214642 9.002579 10.430046 10 C 7.364376 5.126729 5.782054 4.237974 2.077026 11 C 6.297001 3.287898 5.641484 4.141679 1.342573 12 C 3.966832 2.903793 5.893332 2.414965 1.442444 13 C 3.993449 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752978 3.991139 5.463740 2.909568 5.033114 16 C 1.731166 4.206405 7.104381 2.955947 4.301184 17 C 1.711870 6.243458 9.474307 4.990840 5.951743 18 C 2.538386 6.275019 8.760672 4.097473 5.467118 19 C 8.171588 11.458491 12.308220 7.974238 9.425895 20 C 3.975442 7.546955 9.488471 4.771023 6.242611 21 C 4.688198 8.631939 10.857595 6.108134 7.266960 22 C 6.059623 9.846557 11.669384 6.984872 8.201071 23 C 6.749035 10.107800 11.256603 6.767035 8.246075 24 C 6.283986 9.205562 9.944430 5.592139 7.362156 25 C 4.971895 7.896559 8.988472 4.458912 6.311336 26 C 5.204107 2.363733 3.615437 2.349630 2.869889 27 C 6.352219 3.613478 2.343370 2.640426 3.661735 28 C 7.503055 4.066521 1.344068 4.021559 4.602996 29 C 7.740920 3.611721 2.347430 4.930908 4.929586 30 C 6.833821 2.344127 3.602726 4.781191 4.368375 31 C 5.531200 1.355778 4.055056 3.669359 3.334890 32 H 8.283865 6.172131 6.164071 4.913746 3.115231 33 H 6.208928 2.657553 5.894079 4.682696 2.125883 34 H 4.138777 4.753320 5.717095 0.972596 3.451269 35 H 2.844879 2.359778 6.090104 3.348664 4.011367 36 H 2.442370 7.132750 10.547840 6.047865 6.851391 37 H 4.410473 8.649313 11.383073 6.625199 7.512052 38 H 6.753044 10.704991 12.721858 8.011636 9.059202 39 H 7.106785 9.642660 9.787622 5.758655 7.680055 40 H 4.915172 7.283338 7.967014 3.581828 5.776726 41 H 6.501284 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587613 5.970603 5.889386 43 H 7.269883 2.557583 4.499277 5.745251 5.020581 44 H 3.696805 2.323798 6.411207 3.345479 2.051442 45 H 3.624945 3.890337 6.706615 2.569247 2.057723 46 H 4.223799 4.805383 5.409653 2.567365 5.213728 47 H 3.538346 4.576948 6.401335 3.903326 5.931490 48 H 4.648438 3.724855 4.678741 3.271832 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688063 0.000000 9 N 9.806988 12.012254 7.606817 0.000000 10 C 1.318931 1.355931 6.152077 10.862991 0.000000 11 C 2.201372 1.318656 5.760546 11.720538 2.082946 12 C 2.440303 3.587315 3.289158 9.910089 3.468032 13 C 3.198322 4.419682 2.953896 9.960677 4.224032 14 C 4.643580 5.818272 2.463264 10.008186 5.715101 15 C 5.691046 6.889049 3.133088 10.287444 6.726724 16 C 4.971777 6.463464 1.301534 8.865647 6.189102 17 C 6.463461 8.097436 2.300813 7.744382 7.715962 18 C 5.740839 7.617394 1.376349 6.843739 7.045112 19 C 8.882435 11.095671 6.465061 1.159412 9.992834 20 C 6.220473 8.289008 2.455742 5.377784 7.515803 21 C 7.228933 9.254516 3.729601 4.819513 8.482132 22 C 7.971745 10.079763 4.867796 3.501345 9.180879 23 C 7.830753 10.036698 5.070826 2.586424 9.011698 24 C 6.911002 9.155708 4.228670 3.501574 8.108647 25 C 6.047386 8.245425 2.849239 4.820629 7.316344 26 C 3.621360 4.165715 4.409970 11.310403 4.258612 27 C 4.000772 4.543354 5.167455 11.524443 4.470021 28 C 4.963093 4.962414 6.510142 12.848782 5.124618 29 C 5.550485 5.068360 7.178639 13.908680 5.572914 30 C 5.280164 4.722958 6.658394 13.740033 5.398813 31 C 4.366475 4.258726 5.336326 12.503064 4.761973 32 H 2.094528 2.144695 6.883000 10.891834 1.077439 33 H 3.224364 2.146996 6.088922 12.467821 3.140531 34 H 3.497296 5.417275 1.961387 8.143443 4.744558 35 H 5.063413 5.866759 3.314894 10.914416 6.005926 36 H 7.351033 8.954506 3.340553 7.705682 8.581947 37 H 7.624717 9.511769 4.075889 5.620153 8.857860 38 H 8.841312 10.899420 5.825717 3.483151 10.018284 39 H 7.088767 9.347420 4.861801 3.484095 8.221085 40 H 5.505147 7.690807 2.492033 5.632002 6.768446 41 H 3.954493 4.918852 4.919466 10.749428 4.542460 42 H 6.461848 5.754185 8.247114 14.916535 6.338699 43 H 6.035426 5.191732 7.413519 14.629838 6.057287 44 H 3.283755 3.899732 3.763634 10.633766 4.107080 45 H 2.618417 4.195357 2.695673 8.930893 3.814473 46 H 5.622654 7.074711 2.924634 9.531947 6.711134 47 H 6.651961 7.841418 3.442843 10.486330 7.718238 48 H 5.879917 6.795552 4.132811 11.228156 6.761122 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866808 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892103 2.503812 1.499648 2.477763 17 C 7.054194 4.644497 4.772234 3.903890 4.682946 18 C 6.703034 4.263513 4.238402 3.656516 4.326020 19 C 10.730358 8.835959 8.881193 8.881432 9.192119 20 C 7.544409 5.242680 5.249832 4.912717 5.438193 21 C 8.531305 6.309956 6.508866 6.131031 6.725142 22 C 9.485408 7.381113 7.567844 7.321309 7.829423 23 C 9.563972 7.548623 7.585050 7.508321 7.869316 24 C 8.698352 6.686794 6.541425 6.558245 6.809039 25 C 7.652558 5.486628 5.287234 5.200080 5.508843 26 C 3.289624 2.527682 1.516853 2.516191 3.004270 27 C 4.022659 3.635846 2.525830 3.555055 3.567995 28 C 4.603174 4.771013 3.793503 4.696194 4.572111 29 C 4.614867 5.106157 4.334260 5.072570 5.081141 30 C 3.982042 4.384016 3.832055 4.406792 4.702415 31 C 3.266227 3.081928 2.546905 3.134054 3.707948 32 H 3.123146 4.454085 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702345 4.709075 5.898133 34 H 4.704617 2.636447 1.919521 2.479562 3.009413 35 H 4.634445 2.753590 2.157482 1.089609 2.153866 36 H 7.918812 5.584697 5.821978 4.936895 5.688623 37 H 8.707534 6.489451 6.815464 6.306809 7.009147 38 H 10.311715 8.253884 8.534802 8.253648 8.805301 39 H 9.001753 7.131040 6.870047 7.025362 7.144825 40 H 7.110080 4.979926 4.552455 4.566406 4.737547 41 H 4.531198 3.894719 2.722396 3.780377 3.654318 42 H 5.438251 6.153160 5.413612 6.115857 6.037394 43 H 4.437417 5.042185 4.676268 5.095383 5.453644 44 H 2.639258 1.086292 2.183255 2.663874 4.134557 45 H 3.272454 1.087350 2.157229 2.846452 4.213099 46 H 6.183636 4.175021 2.772080 2.157864 1.088362 47 H 6.752550 4.686168 3.498514 2.163464 1.088353 48 H 5.818367 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140544 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192005 5.722788 10.258274 6.734838 27 C 4.828129 7.187931 6.530313 10.534417 7.363126 28 C 6.071583 8.466922 7.874920 11.877298 8.739325 29 C 6.522917 8.911639 8.507865 12.898902 9.517924 30 C 5.829157 8.135068 7.910535 12.682327 9.047118 31 C 4.500092 6.782011 6.560212 11.426454 7.714711 32 H 7.059187 8.501286 7.732639 10.104578 8.038584 33 H 5.474146 7.182663 7.017639 11.440426 8.010785 34 H 2.470420 4.214245 3.203599 7.088305 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050260 4.634624 2.667530 3.396653 39 H 6.157532 5.876047 4.619403 2.667716 3.397224 40 H 3.756311 4.032633 2.677026 4.580286 2.144395 41 H 4.847979 7.102673 6.268745 9.801506 6.920582 42 H 7.580111 9.971401 9.579874 13.921222 10.586380 43 H 6.474586 8.684623 8.601606 13.555100 9.809002 44 H 3.044618 4.662542 4.599598 9.535426 5.744021 45 H 2.631745 3.929819 3.455184 7.854343 4.314520 46 H 2.745160 4.782414 4.140493 8.473131 5.014413 47 H 2.699096 4.526518 4.395809 9.382214 5.560872 48 H 3.427877 5.713623 5.374981 10.150557 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674506 27 C 8.706676 9.619021 9.369456 8.139136 7.046845 28 C 10.083662 11.000506 10.733006 9.484343 8.412937 29 C 10.820405 11.834002 11.694288 10.505181 9.356481 30 C 10.279618 11.387071 11.407704 10.316569 9.085730 31 C 8.923627 10.050468 10.126517 9.085022 7.826040 32 H 8.965806 9.529490 9.243822 8.345797 7.704980 33 H 8.978195 10.028537 10.214749 9.380421 8.252667 34 H 5.149294 6.027667 5.844190 4.703440 3.517954 35 H 6.802465 8.064200 8.377844 7.511501 6.139670 36 H 2.909847 4.235144 5.267311 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286465 9.087149 8.705451 7.418711 6.423845 42 H 11.894967 12.899903 12.734423 11.525909 10.396923 43 H 10.990483 12.148148 12.253548 11.212374 9.951700 44 H 6.707942 7.877687 8.206657 7.445545 6.197715 45 H 5.310447 6.355973 6.568133 5.796705 4.630935 46 H 6.362752 7.338481 7.212637 6.061722 4.842015 47 H 6.749236 7.894683 8.044732 7.085111 5.784533 48 H 7.780711 8.868339 8.852757 7.736731 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138741 5.137757 5.713032 6.259808 6.255371 33 H 3.393785 4.307331 4.736962 4.448347 3.557886 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234990 8.256611 9.528869 9.938506 9.113503 37 H 8.326229 9.154252 10.513608 11.135735 10.472749 38 H 10.034502 10.646468 12.028861 12.830295 12.335225 39 H 8.101121 8.172890 9.469783 10.584760 10.536192 40 H 5.845707 6.097761 7.445966 8.444790 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263419 45 H 3.443758 4.433335 5.668852 6.124757 5.451767 46 H 3.360049 3.611751 4.716644 5.485272 5.324359 47 H 3.995959 4.611082 5.522629 5.913003 5.448147 48 H 2.664147 3.038888 3.795302 4.214923 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717741 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416209 5.388163 5.246168 0.000000 35 H 2.804243 7.004622 4.399273 3.488798 0.000000 36 H 7.763643 9.348695 8.016742 5.250616 5.199770 37 H 9.098672 9.414604 9.050746 5.696839 6.828812 38 H 10.984075 10.350794 10.832908 7.057672 8.936623 39 H 9.377401 8.350092 9.752914 4.963972 8.038075 40 H 7.067316 7.169752 7.724745 2.691103 5.585020 41 H 3.358320 5.064690 5.006605 3.154341 4.414026 42 H 3.376735 6.943403 5.222114 6.904326 5.947148 43 H 2.129379 6.934099 3.784997 6.532446 4.530450 44 H 2.971939 5.153367 2.541335 3.533709 2.451206 45 H 4.131001 4.682236 3.705230 2.395411 3.255558 46 H 4.353283 7.438487 6.391910 2.552956 3.054030 47 H 4.500954 8.579708 6.691634 3.837352 2.508585 48 H 3.199579 7.595325 5.774879 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175927 8.844817 10.138294 7.348492 5.422765 42 H 10.993710 12.213740 13.900969 11.566776 9.466309 43 H 9.610299 11.099048 13.062622 11.485752 9.182466 44 H 5.522558 6.719409 8.685112 7.983159 5.777230 45 H 4.826444 5.503058 7.206549 6.318521 4.272284 46 H 5.800033 6.802180 8.358545 6.287309 3.970808 47 H 5.429692 6.936659 8.818359 7.499723 5.133048 48 H 6.718213 8.072421 9.857034 7.990512 5.625108 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246440 4.715540 0.000000 45 H 4.478311 7.181640 6.118506 1.767090 0.000000 46 H 3.371535 6.436940 6.187938 4.651629 4.331886 47 H 4.720234 6.816447 6.074747 4.766732 4.906390 48 H 3.315813 5.104019 4.705306 4.427658 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704136 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 3134.6471117665 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072597407 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000022 0.000004 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000064 0.000005676 0.000002212 2 9 0.000002886 0.000004263 0.000002027 3 9 -0.000002780 -0.000002413 -0.000001226 4 8 -0.000001019 -0.000001338 -0.000000723 5 7 0.000004820 -0.000001311 0.000000207 6 7 0.000004409 -0.000003599 -0.000000957 7 7 0.000007534 -0.000002947 -0.000000341 8 7 -0.000001481 0.000001283 0.000000246 9 7 -0.000003565 -0.000007506 -0.000003268 10 6 0.000006302 -0.000004818 -0.000000945 11 6 0.000006277 -0.000001202 0.000000368 12 6 0.000003242 0.000000759 0.000000646 13 6 0.000000149 0.000000759 0.000000405 14 6 -0.000001126 0.000003191 0.000001040 15 6 -0.000004053 0.000003358 0.000000774 16 6 -0.000000775 0.000003204 0.000001215 17 6 -0.000000312 0.000004040 0.000001559 18 6 -0.000001048 0.000001776 0.000000408 19 6 -0.000003488 -0.000005709 -0.000002901 20 6 -0.000001612 -0.000000265 -0.000000351 21 6 -0.000000882 -0.000000062 -0.000000006 22 6 -0.000001236 -0.000001999 -0.000000901 23 6 -0.000002560 -0.000004054 -0.000001809 24 6 -0.000003438 -0.000004211 -0.000001848 25 6 -0.000002875 -0.000002362 -0.000001272 26 6 0.000000160 0.000000796 0.000000408 27 6 -0.000001283 -0.000000847 -0.000000496 28 6 -0.000001326 -0.000000717 -0.000000540 29 6 -0.000000065 0.000000983 0.000000431 30 6 0.000001358 0.000002752 0.000001205 31 6 0.000001447 0.000002656 0.000001186 32 1 0.000006606 -0.000006697 -0.000001774 33 1 0.000006822 0.000000939 0.000001129 34 1 -0.000001340 -0.000001200 -0.000000596 35 1 -0.000000101 0.000004757 0.000001819 36 1 0.000000093 0.000004842 0.000001886 37 1 0.000000126 0.000001535 0.000000612 38 1 -0.000000814 -0.000001719 -0.000000804 39 1 -0.000004468 -0.000005797 -0.000002796 40 1 -0.000003518 -0.000002488 -0.000001417 41 1 -0.000002283 -0.000002286 -0.000001134 42 1 -0.000000186 0.000001050 0.000000390 43 1 0.000002426 0.000004158 0.000001900 44 1 0.000004108 0.000002366 0.000001423 45 1 0.000003102 0.000000069 0.000000362 46 1 -0.000005049 0.000001772 0.000000066 47 1 -0.000005000 0.000005054 0.000001345 48 1 -0.000004246 0.000003509 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007534 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000307 RMS 0.000000068 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= 2.50D-11 DEPred=-1.04D-11 R=-2.40D+00 Trust test=-2.40D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-9.89201275D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004955 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86738 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09445 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24371 0.00000 0.00000 0.00000 0.00000 1.24371 D6 -0.85111 -0.00000 0.00000 -0.00000 -0.00000 -0.85111 D7 -2.93437 0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34746 -0.00000 0.00000 -0.00003 -0.00003 -1.34748 D15 2.79714 -0.00000 0.00000 -0.00003 -0.00003 2.79711 D16 0.75016 -0.00000 0.00000 -0.00003 -0.00003 0.75013 D17 1.70792 -0.00000 0.00000 -0.00003 -0.00003 1.70789 D18 -0.43067 -0.00000 0.00000 -0.00003 -0.00003 -0.43070 D19 -2.47765 -0.00000 0.00000 -0.00003 -0.00003 -2.47768 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000050 0.000004 NO Predicted change in Energy=-4.286555D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103174 6.706963 2 9 0 -1.697971 11.030866 3.033315 3 9 0 2.321123 9.169655 -0.074246 4 8 0 1.177302 8.315311 4.492341 5 7 0 1.079662 11.286664 4.980769 6 7 0 2.365456 11.070309 5.325532 7 7 0 2.158628 13.025029 4.211866 8 7 0 -0.480507 7.326315 6.511781 9 7 0 3.577055 4.015029 12.028596 10 6 0 2.968333 12.140063 4.844133 11 6 0 0.977298 12.448346 4.315547 12 6 0 0.046917 10.313814 5.240853 13 6 0 0.063477 9.133617 4.239506 14 6 0 -1.258136 8.319273 4.395888 15 6 0 -1.262520 7.089599 3.487098 16 6 0 -1.427901 7.895390 5.824330 17 6 0 -2.170534 7.374846 8.072292 18 6 0 -0.877206 7.027842 7.795479 19 6 0 2.820734 4.525169 11.313074 20 6 0 0.069099 6.385314 8.712490 21 6 0 -0.209392 6.270685 10.078586 22 6 0 0.686346 5.659784 10.934065 23 6 0 1.889811 5.153212 10.432560 24 6 0 2.181392 5.264902 9.070395 25 6 0 1.275728 5.875545 8.223227 26 6 0 0.192747 9.629656 2.811894 27 6 0 1.221321 9.171598 1.995008 28 6 0 1.317688 9.627926 0.693625 29 6 0 0.424050 10.533375 0.153374 30 6 0 -0.604310 11.000352 0.960176 31 6 0 -0.697949 10.542413 2.259039 32 1 0 4.029028 12.289405 4.960318 33 1 0 0.037543 12.824255 3.946757 34 1 0 0.991852 7.854077 5.328293 35 1 0 -2.085140 8.975097 4.125322 36 1 0 -2.727367 7.232204 8.982016 37 1 0 -1.127618 6.672425 10.482501 38 1 0 0.464451 5.577844 11.987997 39 1 0 3.110718 4.872410 8.683998 40 1 0 1.494941 5.956786 7.169192 41 1 0 1.937660 8.464713 2.381700 42 1 0 0.534537 10.864809 -0.868161 43 1 0 -1.328852 11.713571 0.596329 44 1 0 -0.907546 10.831544 5.209435 45 1 0 0.199132 9.921051 6.243298 46 1 0 -0.412096 6.452188 3.721658 47 1 0 -2.178047 6.518132 3.627623 48 1 0 -1.197699 7.387428 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849555 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647053 4.215471 4.784553 0.000000 5 N 5.382631 3.401949 5.619264 3.012812 0.000000 6 N 6.201983 4.665539 5.724688 3.113829 1.348680 7 N 7.487732 4.498781 5.767241 4.819037 2.185702 8 N 2.551101 5.225481 7.390722 2.793668 4.523549 9 N 9.328375 12.568332 13.214625 9.002576 10.430030 10 C 7.364400 5.126770 5.782097 4.237957 2.077026 11 C 6.297059 3.287922 5.641449 4.141646 1.342573 12 C 3.966866 2.903795 5.893334 2.414965 1.442443 13 C 3.993461 2.856073 4.868955 1.405047 2.493535 14 C 2.844645 3.066398 5.789330 2.437351 3.822669 15 C 3.752960 3.991131 5.463726 2.909573 5.033113 16 C 1.731166 4.206414 7.104374 2.955945 4.301187 17 C 1.711870 6.243484 9.474302 4.990844 5.951774 18 C 2.538386 6.275035 8.760664 4.097474 5.467128 19 C 8.171589 11.458499 12.308205 7.974236 9.425881 20 C 3.975443 7.546968 9.488461 4.771023 6.242613 21 C 4.688198 8.631978 10.857602 6.108154 7.267011 22 C 6.059624 9.846591 11.669388 6.984889 8.201111 23 C 6.749037 10.107810 11.256590 6.767033 8.246066 24 C 6.283989 9.205549 9.944399 5.592116 7.362097 25 C 4.971897 7.896544 8.988441 4.458885 6.311275 26 C 5.204118 2.363733 3.615437 2.349629 2.869898 27 C 6.352222 3.613478 2.343369 2.640424 3.661740 28 C 7.503058 4.066521 1.344068 4.021556 4.603007 29 C 7.740927 3.611721 2.347430 4.930906 4.929606 30 C 6.833835 2.344127 3.602726 4.781190 4.368398 31 C 5.531218 1.355778 4.055056 3.669358 3.334910 32 H 8.283880 6.172178 6.164139 4.913732 3.115231 33 H 6.209005 2.657561 5.894005 4.682658 2.125883 34 H 4.138779 4.753321 5.717091 0.972596 3.451252 35 H 2.844881 2.359781 6.090105 3.348664 4.011372 36 H 2.442368 7.132779 10.547836 6.047870 6.851430 37 H 4.410474 8.649375 11.383096 6.625236 7.512147 38 H 6.753044 10.705039 12.721872 8.011662 9.059269 39 H 7.106787 9.642628 9.787574 5.758615 7.679957 40 H 4.915176 7.283300 7.966963 3.581768 5.776613 41 H 6.501282 4.497505 2.583729 2.248393 3.931250 42 H 8.764873 4.498131 2.587613 5.970601 5.889407 43 H 7.269902 2.557584 4.499277 5.745250 5.020608 44 H 3.696864 2.323791 6.411198 3.345481 2.051443 45 H 3.624964 3.890332 6.706624 2.569254 2.057721 46 H 4.223788 4.805371 5.409621 2.567366 5.213719 47 H 3.538313 4.576947 6.401323 3.903327 5.931490 48 H 4.648419 3.724839 4.678736 3.271847 5.180264 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850173 6.688048 0.000000 9 N 9.806938 12.012216 7.606818 0.000000 10 C 1.318931 1.355931 6.152050 10.862930 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440302 3.587314 3.289162 9.910098 3.468032 13 C 3.198333 4.419673 2.953894 9.960678 4.224036 14 C 4.643582 5.818272 2.463265 10.008188 5.715103 15 C 5.691055 6.889041 3.133095 10.287452 6.726727 16 C 4.971767 6.463469 1.301534 8.865647 6.189096 17 C 6.463462 8.097475 2.300813 7.744384 7.715974 18 C 5.740821 7.617402 1.376349 6.843740 7.045098 19 C 8.882387 11.095637 6.465062 1.159412 9.992777 20 C 6.220444 8.289003 2.455743 5.377785 7.515776 21 C 7.228952 9.254571 3.729605 4.819513 8.482160 22 C 7.971753 10.079803 4.867799 3.501345 9.180891 23 C 7.830709 10.036673 5.070828 2.586423 9.011649 24 C 6.910906 9.155621 4.228668 3.501573 8.108539 25 C 6.047290 8.245342 2.849235 4.820629 7.316241 26 C 3.621398 4.165714 4.409967 11.310401 4.258640 27 C 4.000817 4.543340 5.167448 11.524434 4.470050 28 C 4.963150 4.962411 6.510135 12.848772 5.124664 29 C 5.550547 5.068378 7.178634 13.908673 5.572974 30 C 5.280221 4.722990 6.658393 13.740032 5.398874 31 C 4.366521 4.258750 5.336327 12.503066 4.762019 32 H 2.094528 2.144695 6.882965 10.891746 1.077439 33 H 3.224364 2.146997 6.088930 12.467828 3.140531 34 H 3.497276 5.417243 1.961381 8.143441 4.744530 35 H 5.063420 5.866772 3.314893 10.914416 6.005938 36 H 7.351038 8.954557 3.340553 7.705686 8.581967 37 H 7.624781 9.511880 4.075898 5.620152 8.857939 38 H 8.841348 10.899496 5.825722 3.483152 10.018330 39 H 7.088629 9.347280 4.861796 3.484094 8.220925 40 H 5.504997 7.690665 2.492026 5.632000 6.768286 41 H 3.954528 4.918823 4.919456 10.749415 4.542473 42 H 6.461914 5.754207 8.247109 14.916527 6.338765 43 H 6.035483 5.191777 7.413520 14.629840 6.057354 44 H 3.283752 3.899737 3.763655 10.633790 4.107080 45 H 2.618406 4.195358 2.695672 8.930909 3.814467 46 H 5.622655 7.074685 2.924647 9.531962 6.711123 47 H 6.651965 7.841416 3.442844 10.486329 7.718240 48 H 5.879943 6.795548 4.132819 11.228169 6.761140 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439226 1.547848 0.000000 14 C 4.696048 2.528898 1.560216 0.000000 15 C 5.866795 3.896902 2.549980 1.529058 0.000000 16 C 5.365707 2.892112 2.503813 1.499648 2.477762 17 C 7.054246 4.644531 4.772245 3.903889 4.682932 18 C 6.703057 4.263535 4.238409 3.656517 4.326017 19 C 10.730348 8.835969 8.881195 8.881434 9.192126 20 C 7.544421 5.242697 5.249837 4.912719 5.438194 21 C 8.531374 6.310012 6.508893 6.131038 6.725133 22 C 9.485463 7.381161 7.567866 7.321315 7.829417 23 C 9.563969 7.548635 7.585053 7.508324 7.869322 24 C 8.698292 6.686769 6.541407 6.558243 6.809057 25 C 7.652499 5.486599 5.287213 5.200077 5.508861 26 C 3.289605 2.527683 1.516853 2.516188 3.004262 27 C 4.022626 3.635848 2.525830 3.555052 3.567985 28 C 4.603146 4.771015 3.793503 4.696190 4.572097 29 C 4.614854 5.106160 4.334260 5.072566 5.081124 30 C 3.982045 4.384019 3.832055 4.406790 4.702400 31 C 3.266230 3.081931 2.546905 3.134053 3.707936 32 H 3.123147 4.454084 5.119000 6.635860 7.563653 33 H 1.077243 2.824373 3.702321 4.709073 5.898112 34 H 4.704590 2.636447 1.919520 2.479563 3.009422 35 H 4.634454 2.753587 2.157481 1.089609 2.153866 36 H 7.918877 5.584736 5.821991 4.936894 5.688606 37 H 8.707655 6.489540 6.815509 6.306822 7.009130 38 H 10.311804 8.253951 8.534835 8.253657 8.805289 39 H 9.001647 7.130988 6.870012 7.025356 7.144851 40 H 7.109964 4.979855 4.552406 4.566398 4.737581 41 H 4.531157 3.894719 2.722396 3.780373 3.654312 42 H 5.438240 6.153164 5.413612 6.115852 6.037376 43 H 4.437432 5.042188 4.676268 5.095381 5.453628 44 H 2.639266 1.086292 2.183255 2.663884 4.134562 45 H 3.272460 1.087350 2.157229 2.846444 4.213097 46 H 6.183610 4.175021 2.772075 2.157864 1.088362 47 H 6.752546 4.686169 3.498513 2.163464 1.088353 48 H 5.818351 4.236235 2.805409 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598188 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714141 3.015040 2.496366 3.708429 1.398898 22 C 5.964676 4.392373 3.763908 2.446755 2.417185 23 C 6.305754 5.195471 4.257326 1.427011 2.791363 24 C 5.521177 4.938352 3.753450 2.446543 2.417684 25 C 4.140542 3.761303 2.479089 3.709139 1.398283 26 C 3.835225 6.192015 5.722792 10.258273 6.734841 27 C 4.828125 7.187932 6.530311 10.534409 7.363121 28 C 6.071580 8.466923 7.874917 11.877289 8.739320 29 C 6.522916 8.911645 8.507866 12.898897 9.517924 30 C 5.829159 8.135081 7.910542 12.682327 9.047123 31 C 4.500096 6.782027 6.560221 11.426456 7.714718 32 H 7.059175 8.501284 7.732613 10.104496 8.038540 33 H 5.474168 7.182737 7.017679 11.440438 8.010816 34 H 2.470417 4.214246 3.203599 7.088303 3.802832 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207426 6.598734 2.934295 37 H 4.825388 2.718488 2.721970 4.570563 2.155807 38 H 6.851481 5.050258 4.634625 2.667530 3.396653 39 H 6.157529 5.876051 4.619403 2.667716 3.397224 40 H 3.756307 4.032640 2.677027 4.580285 2.144395 41 H 4.847972 7.102668 6.268737 9.801494 6.920573 42 H 7.580109 9.971406 9.579874 13.921215 10.586378 43 H 6.474590 8.684641 8.601616 13.555103 9.809009 44 H 3.044645 4.662601 4.599640 9.535452 5.744057 45 H 2.631743 3.929846 3.455202 7.854359 4.314539 46 H 2.745164 4.782407 4.140497 8.473145 5.014422 47 H 2.699089 4.526488 4.395795 9.382211 5.560862 48 H 3.427876 5.713610 5.374980 10.150570 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421644 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015561 9.053905 8.999618 7.885088 6.674483 27 C 8.706691 9.619032 9.369450 8.139109 7.046817 28 C 10.083677 11.000517 10.732998 9.484315 8.412909 29 C 10.820425 11.834018 11.694284 10.505156 9.356456 30 C 10.279646 11.387095 11.407706 10.316548 9.085709 31 C 8.923657 10.050494 10.126521 9.085004 7.826021 32 H 8.965816 9.529484 9.243751 8.345665 7.704858 33 H 8.978284 10.028613 10.214766 9.380382 8.252628 34 H 5.149310 6.027681 5.844189 4.703420 3.517928 35 H 6.802472 8.064206 8.377846 7.511497 6.139665 36 H 2.909842 4.235143 5.267316 5.289045 4.294304 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863052 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136467 1.079650 41 H 8.286474 9.087154 8.705440 7.418682 6.423814 42 H 11.894986 12.899918 12.734419 11.525883 10.396897 43 H 10.990514 12.148175 12.253553 11.212356 9.951681 44 H 6.708016 7.877752 8.206686 7.445538 6.197705 45 H 5.310507 6.356026 6.568150 5.796684 4.630906 46 H 6.362748 7.338480 7.212650 6.061750 4.842044 47 H 6.749205 7.894657 8.044729 7.085130 5.784554 48 H 7.780707 8.868338 8.852768 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138778 5.137802 5.713100 6.259890 6.255447 33 H 3.393739 4.307268 4.736893 4.448288 3.557845 34 H 3.181747 3.591560 4.973214 5.854983 5.614911 35 H 2.709670 3.938215 4.876676 4.949812 4.038894 36 H 7.235001 8.256613 9.528871 9.938514 9.113519 37 H 8.326271 9.154284 10.513639 11.135775 10.472797 38 H 10.034534 10.646489 12.028883 12.830324 12.335262 39 H 8.101082 8.172846 9.469738 10.584717 10.536153 40 H 5.845659 6.097710 7.445916 8.444743 8.270205 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898859 4.197623 5.176187 5.236965 4.263409 45 H 3.443761 4.433342 5.668860 6.124762 5.451770 46 H 3.360031 3.611725 4.716614 5.485242 5.324334 47 H 3.995955 4.611075 5.522619 5.912993 5.448139 48 H 2.664143 3.038887 3.795294 4.214906 3.949875 31 32 33 34 35 31 C 0.000000 32 H 5.717797 0.000000 33 H 2.931918 4.152748 0.000000 34 H 4.416208 5.388133 5.246143 0.000000 35 H 2.804245 7.004634 4.399282 3.488797 0.000000 36 H 7.763661 9.348700 8.016832 5.250619 5.199770 37 H 9.098723 9.414667 9.050888 5.696869 6.828827 38 H 10.984113 10.350822 10.833017 7.057694 8.936632 39 H 9.377364 8.349904 9.752830 4.963938 8.038066 40 H 7.067273 7.169574 7.724650 2.691045 5.585009 41 H 3.358320 5.064718 5.006541 3.154337 4.414026 42 H 3.376735 6.943495 5.222056 6.904324 5.947150 43 H 2.129379 6.934181 3.784973 6.532446 4.530453 44 H 2.971930 5.153366 2.541348 3.533716 2.451209 45 H 4.131001 4.682226 3.705241 2.395416 3.255541 46 H 4.353264 7.438479 6.391876 2.552967 3.054029 47 H 4.500949 8.579712 6.691627 3.837355 2.508588 48 H 3.199563 7.595351 5.774845 3.652651 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263627 0.000000 38 H 4.686206 2.449348 0.000000 39 H 6.304020 4.943496 4.291477 0.000000 40 H 4.768742 4.285787 4.942306 2.466017 0.000000 41 H 8.175923 8.844841 10.138309 7.348446 5.422710 42 H 10.993717 12.213778 13.900997 11.566732 9.466262 43 H 9.610319 11.099101 13.062664 11.485715 9.182424 44 H 5.522622 6.719518 8.685196 7.983126 5.777184 45 H 4.826475 5.503151 7.206622 6.318474 4.272212 46 H 5.800023 6.802167 8.358539 6.287346 3.970857 47 H 5.429657 6.936611 8.818322 7.499758 5.133095 48 H 6.718195 8.072409 9.857028 7.990541 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657593 6.246430 4.715530 0.000000 45 H 4.478319 7.181646 6.118507 1.767090 0.000000 46 H 3.371512 6.436908 6.187914 4.651635 4.331891 47 H 4.720227 6.816435 6.074739 4.766742 4.906383 48 H 3.315821 5.104000 4.705282 4.427655 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6462728846 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6064208775 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000042 -0.000011 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000201 0.000005697 0.000002178 2 9 0.000002875 0.000004374 0.000001989 3 9 -0.000002706 -0.000002414 -0.000001323 4 8 -0.000001224 -0.000001294 -0.000000499 5 7 0.000004828 -0.000001185 -0.000000206 6 7 0.000004957 -0.000003789 -0.000000657 7 7 0.000007103 -0.000003269 -0.000000274 8 7 -0.000001460 0.000001256 0.000000403 9 7 -0.000003711 -0.000007408 -0.000003352 10 6 0.000006150 -0.000004833 -0.000001120 11 6 0.000006540 -0.000000361 0.000000532 12 6 0.000002930 0.000000226 0.000000533 13 6 0.000000590 0.000000781 0.000000269 14 6 -0.000001207 0.000003135 0.000001204 15 6 -0.000004029 0.000003461 0.000000907 16 6 -0.000001071 0.000003092 0.000000956 17 6 -0.000000254 0.000004026 0.000001504 18 6 -0.000001141 0.000001626 0.000000606 19 6 -0.000003058 -0.000006006 -0.000002577 20 6 -0.000001659 -0.000000209 -0.000000191 21 6 -0.000000872 -0.000000027 -0.000000184 22 6 -0.000001413 -0.000001792 -0.000000960 23 6 -0.000002759 -0.000003944 -0.000001842 24 6 -0.000003498 -0.000004232 -0.000002155 25 6 -0.000002842 -0.000002403 -0.000001260 26 6 0.000000146 0.000000945 0.000000291 27 6 -0.000001187 -0.000000886 -0.000000548 28 6 -0.000001410 -0.000000796 -0.000000258 29 6 -0.000000060 0.000001101 0.000000297 30 6 0.000001419 0.000002730 0.000001170 31 6 0.000001430 0.000002585 0.000001221 32 1 0.000006570 -0.000006673 -0.000001802 33 1 0.000006878 0.000000774 0.000001228 34 1 -0.000001304 -0.000001131 -0.000000691 35 1 -0.000000152 0.000004773 0.000001827 36 1 0.000000176 0.000004861 0.000001908 37 1 0.000000184 0.000001631 0.000000636 38 1 -0.000000784 -0.000001682 -0.000000709 39 1 -0.000004421 -0.000005875 -0.000002812 40 1 -0.000003525 -0.000002554 -0.000001391 41 1 -0.000002336 -0.000002212 -0.000001183 42 1 -0.000000189 0.000001057 0.000000388 43 1 0.000002399 0.000004168 0.000001914 44 1 0.000004011 0.000002319 0.000001362 45 1 0.000003191 0.000000092 0.000000478 46 1 -0.000005073 0.000001756 0.000000062 47 1 -0.000005000 0.000005023 0.000001314 48 1 -0.000004231 0.000003484 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000089 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= 1.05D-11 DEPred=-4.29D-11 R=-2.44D-01 Trust test=-2.44D-01 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-1.59647057D-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: 0.44682 0.55318 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 -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 0.000027 0.000004 NO Predicted change in Energy=-4.573196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103185 6.706961 2 9 0 -1.697968 11.030860 3.033319 3 9 0 2.321136 9.169674 -0.074243 4 8 0 1.177307 8.315303 4.492339 5 7 0 1.079652 11.286664 4.980768 6 7 0 2.365453 11.070313 5.325506 7 7 0 2.158592 13.025050 4.211874 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577044 4.015019 12.028600 10 6 0 2.968315 12.140079 4.844113 11 6 0 0.977268 12.448356 4.315567 12 6 0 0.046918 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258131 8.319263 4.395883 15 6 0 -1.262509 7.089588 3.487093 16 6 0 -1.427898 7.895382 5.824325 17 6 0 -2.170527 7.374859 8.072293 18 6 0 -0.877204 7.027843 7.795477 19 6 0 2.820726 4.525161 11.313076 20 6 0 0.069099 6.385313 8.712490 21 6 0 -0.209374 6.270725 10.078592 22 6 0 0.686361 5.659822 10.934073 23 6 0 1.889805 5.153207 10.432561 24 6 0 2.181368 5.264856 9.070389 25 6 0 1.275707 5.875502 8.223220 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221330 9.171602 1.995008 28 6 0 1.317698 9.627937 0.693627 29 6 0 0.424060 10.533388 0.153380 30 6 0 -0.604302 11.000359 0.960182 31 6 0 -0.697943 10.542412 2.259042 32 1 0 4.029010 12.289428 4.960282 33 1 0 0.037504 12.824263 3.946799 34 1 0 0.991856 7.854067 5.328289 35 1 0 -2.085135 8.975085 4.125314 36 1 0 -2.727358 7.232227 8.982020 37 1 0 -1.127583 6.672500 10.482511 38 1 0 0.464480 5.577914 11.988010 39 1 0 3.110678 4.872331 8.683987 40 1 0 1.494906 5.956712 7.169180 41 1 0 1.937669 8.464717 2.381698 42 1 0 0.534548 10.864828 -0.868154 43 1 0 -1.328846 11.713579 0.596338 44 1 0 -0.907550 10.831524 5.209446 45 1 0 0.199142 9.921037 6.243299 46 1 0 -0.412088 6.452175 3.721661 47 1 0 -2.178039 6.518123 3.627611 48 1 0 -1.197679 7.387415 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382612 3.401936 5.619259 3.012820 0.000000 6 N 6.201977 4.665520 5.724656 3.113830 1.348680 7 N 7.487705 4.498759 5.767248 4.819055 2.185702 8 N 2.551101 5.225478 7.390728 2.793670 4.523554 9 N 9.328374 12.568328 13.214635 9.002578 10.430039 10 C 7.364387 5.126747 5.782073 4.237966 2.077026 11 C 6.297027 3.287908 5.641469 4.141665 1.342573 12 C 3.966847 2.903794 5.893333 2.414965 1.442444 13 C 3.993454 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752970 3.991136 5.463734 2.909571 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301185 17 C 1.711870 6.243470 9.474305 4.990842 5.951757 18 C 2.538386 6.275026 8.760668 4.097474 5.467123 19 C 8.171588 11.458495 12.308214 7.974237 9.425889 20 C 3.975443 7.546961 9.488467 4.771023 6.242612 21 C 4.688198 8.631957 10.857599 6.108143 7.266983 22 C 6.059624 9.846572 11.669386 6.984880 8.201089 23 C 6.749036 10.107805 11.256598 6.767034 8.246071 24 C 6.283987 9.205556 9.944417 5.592129 7.362129 25 C 4.971896 7.896552 8.988459 4.458900 6.311308 26 C 5.204112 2.363733 3.615437 2.349629 2.869893 27 C 6.352220 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603001 29 C 7.740923 3.611721 2.347430 4.930907 4.929595 30 C 6.833828 2.344127 3.602726 4.781191 4.368385 31 C 5.531208 1.355778 4.055056 3.669359 3.334898 32 H 8.283872 6.172151 6.164101 4.913740 3.115231 33 H 6.208962 2.657555 5.894046 4.682679 2.125883 34 H 4.138778 4.753321 5.717094 0.972596 3.451261 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132763 10.547838 6.047867 6.851409 37 H 4.410473 8.649341 11.383084 6.625216 7.512095 38 H 6.753044 10.705013 12.721865 8.011648 9.059233 39 H 7.106786 9.642646 9.787601 5.758637 7.680011 40 H 4.915174 7.283321 7.966991 3.581801 5.776674 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889395 43 H 7.269892 2.557583 4.499277 5.745250 5.020592 44 H 3.696831 2.323795 6.411203 3.345480 2.051443 45 H 3.624954 3.890335 6.706619 2.569250 2.057722 46 H 4.223794 4.805378 5.409639 2.567366 5.213724 47 H 3.538331 4.576948 6.401330 3.903327 5.931490 48 H 4.648430 3.724848 4.678738 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688057 0.000000 9 N 9.806966 12.012238 7.606817 0.000000 10 C 1.318931 1.355931 6.152065 10.862965 0.000000 11 C 2.201372 1.318656 5.760544 11.720533 2.082946 12 C 2.440303 3.587314 3.289160 9.910093 3.468032 13 C 3.198327 4.419678 2.953895 9.960677 4.224034 14 C 4.643581 5.818271 2.463264 10.008187 5.715102 15 C 5.691050 6.889045 3.133092 10.287448 6.726725 16 C 4.971773 6.463466 1.301534 8.865647 6.189100 17 C 6.463462 8.097454 2.300813 7.744383 7.715968 18 C 5.740832 7.617398 1.376349 6.843739 7.045106 19 C 8.882414 11.095657 6.465061 1.159412 9.992810 20 C 6.220460 8.289006 2.455742 5.377784 7.515791 21 C 7.228942 9.254541 3.729603 4.819513 8.482146 22 C 7.971749 10.079781 4.867797 3.501345 9.180885 23 C 7.830734 10.036688 5.070827 2.586423 9.011677 24 C 6.910959 9.155669 4.228669 3.501574 8.108599 25 C 6.047343 8.245387 2.849237 4.820629 7.316298 26 C 3.621376 4.165714 4.409969 11.310403 4.258624 27 C 4.000792 4.543348 5.167452 11.524439 4.470034 28 C 4.963118 4.962412 6.510139 12.848778 5.124638 29 C 5.550513 5.068368 7.178637 13.908677 5.572940 30 C 5.280189 4.722971 6.658394 13.740033 5.398839 31 C 4.366495 4.258736 5.336326 12.503065 4.761992 32 H 2.094528 2.144695 6.882985 10.891797 1.077439 33 H 3.224364 2.146997 6.088925 12.467824 3.140531 34 H 3.497287 5.417261 1.961384 8.143442 4.744546 35 H 5.063416 5.866764 3.314893 10.914416 6.005931 36 H 7.351036 8.954529 3.340553 7.705683 8.581956 37 H 7.624747 9.511819 4.075893 5.620153 8.857896 38 H 8.841329 10.899455 5.825719 3.483151 10.018306 39 H 7.088705 9.347357 4.861799 3.484095 8.221013 40 H 5.505079 7.690743 2.492030 5.632001 6.768374 41 H 3.954509 4.918840 4.919462 10.749423 4.542466 42 H 6.461878 5.754195 8.247112 14.916532 6.338728 43 H 6.035451 5.191751 7.413520 14.629839 6.057316 44 H 3.283754 3.899734 3.763642 10.633776 4.107080 45 H 2.618412 4.195357 2.695672 8.930900 3.814470 46 H 5.622655 7.074700 2.924640 9.531954 6.711130 47 H 6.651963 7.841417 3.442844 10.486330 7.718239 48 H 5.879929 6.795550 4.132815 11.228162 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054217 4.644512 4.772239 3.903890 4.682940 18 C 6.703044 4.263523 4.238405 3.656516 4.326019 19 C 10.730354 8.835963 8.881194 8.881433 9.192122 20 C 7.544414 5.242687 5.249834 4.912718 5.438193 21 C 8.531336 6.309981 6.508878 6.131034 6.725138 22 C 9.485433 7.381135 7.567854 7.321311 7.829420 23 C 9.563971 7.548629 7.585052 7.508322 7.869319 24 C 8.698325 6.686783 6.541417 6.558244 6.809047 25 C 7.652531 5.486614 5.287224 5.200078 5.508851 26 C 3.289616 2.527682 1.516853 2.516190 3.004267 27 C 4.022645 3.635847 2.525830 3.555054 3.567991 28 C 4.603162 4.771014 3.793503 4.696192 4.572105 29 C 4.614861 5.106159 4.334260 5.072568 5.081134 30 C 3.982043 4.384018 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702334 4.709074 5.898124 34 H 4.704605 2.636447 1.919520 2.479563 3.009417 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584714 5.821984 4.936895 5.688615 37 H 8.707589 6.489491 6.815484 6.306815 7.009140 38 H 10.311755 8.253914 8.534817 8.253652 8.805295 39 H 9.001705 7.131016 6.870031 7.025359 7.144837 40 H 7.110027 4.979893 4.552433 4.566403 4.737563 41 H 4.531181 3.894719 2.722396 3.780375 3.654315 42 H 5.438246 6.153162 5.413612 6.115855 6.037386 43 H 4.437423 5.042186 4.676268 5.095383 5.453637 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183625 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686169 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015041 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709139 1.398283 26 C 3.835225 6.192010 5.722790 10.258274 6.734839 27 C 4.828127 7.187932 6.530312 10.534414 7.363124 28 C 6.071582 8.466923 7.874919 11.877294 8.739323 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910538 12.682327 9.047121 31 C 4.500094 6.782019 6.560216 11.426455 7.714714 32 H 7.059182 8.501286 7.732628 10.104543 8.038565 33 H 5.474156 7.182695 7.017656 11.440431 8.010798 34 H 2.470419 4.214246 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691207 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102671 6.268742 9.801501 6.920578 42 H 7.580110 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684631 8.601611 13.555101 9.809005 44 H 3.044630 4.662568 4.599616 9.535437 5.744036 45 H 2.631744 3.929831 3.455192 7.854350 4.314529 46 H 2.745161 4.782410 4.140495 8.473137 5.014417 47 H 2.699093 4.526505 4.395804 9.382213 5.560868 48 H 3.427876 5.713617 5.374980 10.150563 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885100 6.674496 27 C 8.706683 9.619026 9.369454 8.139124 7.046833 28 C 10.083669 11.000511 10.733003 9.484331 8.412925 29 C 10.820415 11.834010 11.694286 10.505170 9.356470 30 C 10.279631 11.387082 11.407705 10.316560 9.085721 31 C 8.923641 10.050480 10.126519 9.085014 7.826031 32 H 8.965812 9.529489 9.243792 8.345739 7.704926 33 H 8.978235 10.028571 10.214756 9.380403 8.252649 34 H 5.149302 6.027674 5.844190 4.703431 3.517942 35 H 6.802468 8.064203 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286470 9.087152 8.705447 7.418698 6.423832 42 H 11.894976 12.899910 12.734422 11.525898 10.396911 43 H 10.990497 12.148160 12.253550 11.212366 9.951692 44 H 6.707975 7.877716 8.206669 7.445541 6.197709 45 H 5.310474 6.355997 6.568140 5.796695 4.630921 46 H 6.362750 7.338480 7.212643 6.061735 4.842028 47 H 6.749222 7.894672 8.044731 7.085121 5.784543 48 H 7.780709 8.868339 8.852762 7.736740 6.467196 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138757 5.137776 5.713062 6.259844 6.255404 33 H 3.393764 4.307303 4.736932 4.448321 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234995 8.256612 9.528870 9.938510 9.113510 37 H 8.326248 9.154267 10.513622 11.135753 10.472771 38 H 10.034517 10.646478 12.028871 12.830309 12.335242 39 H 8.101104 8.172870 9.469763 10.584741 10.536174 40 H 5.845685 6.097738 7.445943 8.444769 8.270230 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360042 3.611740 4.716631 5.485259 5.324348 47 H 3.995958 4.611079 5.522625 5.912999 5.448143 48 H 2.664145 3.038887 3.795298 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416209 5.388150 5.246156 0.000000 35 H 2.804244 7.004627 4.399276 3.488798 0.000000 36 H 7.763651 9.348698 8.016781 5.250618 5.199770 37 H 9.098695 9.414634 9.050809 5.696853 6.828819 38 H 10.984092 10.350809 10.832957 7.057682 8.936627 39 H 9.377384 8.350008 9.752876 4.963957 8.038071 40 H 7.067297 7.169672 7.724701 2.691076 5.585015 41 H 3.358320 5.064702 5.006577 3.154339 4.414026 42 H 3.376735 6.943443 5.222088 6.904326 5.947149 43 H 2.129379 6.934135 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533711 2.451207 45 H 4.131001 4.682231 3.705235 2.395413 3.255551 46 H 4.353275 7.438484 6.391895 2.552961 3.054030 47 H 4.500952 8.579710 6.691630 3.837354 2.508586 48 H 3.199572 7.595336 5.774863 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844829 10.138301 7.348472 5.422740 42 H 10.993714 12.213758 13.900982 11.566757 9.466288 43 H 9.610308 11.099072 13.062641 11.485735 9.182447 44 H 5.522586 6.719458 8.685149 7.983143 5.777208 45 H 4.826458 5.503100 7.206582 6.318499 4.272250 46 H 5.800028 6.802174 8.358542 6.287326 3.970830 47 H 5.429677 6.936638 8.818342 7.499740 5.133070 48 H 6.718205 8.072416 9.857031 7.990525 5.625123 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371526 6.436926 6.187928 4.651632 4.331888 47 H 4.720231 6.816441 6.074744 4.766736 4.906387 48 H 3.315816 5.104011 4.705296 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6467281019 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068760841 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000023 0.000006 -0.000009 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2382. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3435. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2414 2146. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000104 0.000005678 0.000002235 2 9 0.000002910 0.000004286 0.000002003 3 9 -0.000002742 -0.000002420 -0.000001266 4 8 -0.000001075 -0.000001339 -0.000000659 5 7 0.000004695 -0.000001465 0.000000172 6 7 0.000004475 -0.000003644 -0.000000909 7 7 0.000007655 -0.000003112 -0.000000241 8 7 -0.000001456 0.000001289 0.000000275 9 7 -0.000003670 -0.000007430 -0.000003349 10 6 0.000006210 -0.000004558 -0.000001150 11 6 0.000006453 -0.000000976 0.000000473 12 6 0.000003166 0.000000635 0.000000594 13 6 0.000000256 0.000000786 0.000000351 14 6 -0.000001143 0.000003175 0.000001071 15 6 -0.000004050 0.000003405 0.000000828 16 6 -0.000000849 0.000003138 0.000001135 17 6 -0.000000327 0.000004040 0.000001536 18 6 -0.000001106 0.000001732 0.000000467 19 6 -0.000003143 -0.000005948 -0.000002603 20 6 -0.000001606 -0.000000260 -0.000000276 21 6 -0.000000902 -0.000000036 -0.000000092 22 6 -0.000001395 -0.000001885 -0.000000890 23 6 -0.000002685 -0.000003981 -0.000001854 24 6 -0.000003437 -0.000004205 -0.000002061 25 6 -0.000002905 -0.000002345 -0.000001307 26 6 0.000000100 0.000000879 0.000000374 27 6 -0.000001251 -0.000000865 -0.000000499 28 6 -0.000001362 -0.000000720 -0.000000481 29 6 -0.000000074 0.000001029 0.000000398 30 6 0.000001388 0.000002726 0.000001226 31 6 0.000001443 0.000002624 0.000001187 32 1 0.000006551 -0.000006706 -0.000001785 33 1 0.000006784 0.000000905 0.000001151 34 1 -0.000001330 -0.000001187 -0.000000616 35 1 -0.000000112 0.000004761 0.000001821 36 1 0.000000133 0.000004851 0.000001880 37 1 0.000000158 0.000001563 0.000000619 38 1 -0.000000795 -0.000001712 -0.000000747 39 1 -0.000004423 -0.000005841 -0.000002800 40 1 -0.000003520 -0.000002516 -0.000001393 41 1 -0.000002285 -0.000002276 -0.000001143 42 1 -0.000000184 0.000001051 0.000000391 43 1 0.000002420 0.000004160 0.000001904 44 1 0.000004088 0.000002341 0.000001401 45 1 0.000003129 0.000000072 0.000000408 46 1 -0.000005052 0.000001762 0.000000065 47 1 -0.000004999 0.000005040 0.000001332 48 1 -0.000004239 0.000003500 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007655 RMS 0.000002795 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 0.000000026 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= -6.82D-12 DEPred=-4.57D-11 R= 1.49D-01 Trust test= 1.49D-01 RLast= 8.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-6.82883291D-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= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001143 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 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-0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.990623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103176 6.706960 2 9 0 -1.697967 11.030864 3.033320 3 9 0 2.321129 9.169668 -0.074246 4 8 0 1.177305 8.315302 4.492338 5 7 0 1.079658 11.286661 4.980769 6 7 0 2.365457 11.070307 5.325511 7 7 0 2.158606 13.025041 4.211873 8 7 0 -0.480507 7.326306 6.511777 9 7 0 3.577050 4.015030 12.028602 10 6 0 2.968324 12.140069 4.844116 11 6 0 0.977280 12.448351 4.315564 12 6 0 0.046920 10.313804 5.240855 13 6 0 0.063480 9.133610 4.239505 14 6 0 -1.258134 8.319266 4.395884 15 6 0 -1.262515 7.089592 3.487093 16 6 0 -1.427900 7.895383 5.824326 17 6 0 -2.170531 7.374850 8.072290 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820730 4.525170 11.313079 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209382 6.270709 10.078589 22 6 0 0.686354 5.659808 10.934070 23 6 0 1.889808 5.153213 10.432563 24 6 0 2.181379 5.264878 9.070393 25 6 0 1.275716 5.875521 8.223224 26 6 0 0.192751 9.629655 2.811894 27 6 0 1.221325 9.171600 1.995007 28 6 0 1.317693 9.627934 0.693626 29 6 0 0.424056 10.533387 0.153379 30 6 0 -0.604304 11.000360 0.960182 31 6 0 -0.697945 10.542414 2.259043 32 1 0 4.029019 12.289414 4.960288 33 1 0 0.037518 12.824261 3.946792 34 1 0 0.991854 7.854067 5.328288 35 1 0 -2.085137 8.975090 4.125317 36 1 0 -2.727363 7.232213 8.982016 37 1 0 -1.127599 6.672469 10.482506 38 1 0 0.464467 5.577888 11.988005 39 1 0 3.110696 4.872368 8.683994 40 1 0 1.494921 5.956744 7.169186 41 1 0 1.937664 8.464714 2.381696 42 1 0 0.534543 10.864825 -0.868155 43 1 0 -1.328847 11.713581 0.596338 44 1 0 -0.907546 10.831529 5.209444 45 1 0 0.199142 9.921038 6.243299 46 1 0 -0.412094 6.452179 3.721658 47 1 0 -2.178045 6.518128 3.627613 48 1 0 -1.197688 7.387421 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849547 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382622 3.401939 5.619260 3.012818 0.000000 6 N 6.201984 4.665524 5.724663 3.113829 1.348680 7 N 7.487718 4.498765 5.767246 4.819050 2.185702 8 N 2.551101 5.225478 7.390727 2.793669 4.523551 9 N 9.328374 12.568326 13.214634 9.002578 10.430031 10 C 7.364396 5.126752 5.782078 4.237964 2.077026 11 C 6.297041 3.287912 5.641465 4.141661 1.342573 12 C 3.966857 2.903794 5.893333 2.414965 1.442444 13 C 3.993458 2.856073 4.868955 1.405047 2.493535 14 C 2.844645 3.066398 5.789333 2.437351 3.822669 15 C 3.752964 3.991134 5.463732 2.909571 5.033113 16 C 1.731166 4.206411 7.104377 2.955946 4.301186 17 C 1.711870 6.243475 9.474304 4.990844 5.951765 18 C 2.538386 6.275028 8.760668 4.097474 5.467124 19 C 8.171589 11.458494 12.308214 7.974237 9.425882 20 C 3.975443 7.546962 9.488467 4.771023 6.242610 21 C 4.688198 8.631963 10.857602 6.108148 7.266992 22 C 6.059624 9.846577 11.669389 6.984884 8.201095 23 C 6.749037 10.107804 11.256597 6.767034 8.246065 24 C 6.283988 9.205551 9.944413 5.592123 7.362112 25 C 4.971897 7.896547 8.988454 4.458894 6.311291 26 C 5.204115 2.363733 3.615437 2.349629 2.869894 27 C 6.352221 3.613478 2.343370 2.640425 3.661738 28 C 7.503058 4.066521 1.344068 4.021557 4.603002 29 C 7.740925 3.611721 2.347430 4.930907 4.929597 30 C 6.833831 2.344127 3.602726 4.781191 4.368388 31 C 5.531212 1.355778 4.055056 3.669359 3.334901 32 H 8.283880 6.172157 6.164109 4.913738 3.115231 33 H 6.208978 2.657558 5.894037 4.682675 2.125883 34 H 4.138779 4.753321 5.717093 0.972596 3.451258 35 H 2.844880 2.359780 6.090105 3.348664 4.011370 36 H 2.442369 7.132769 10.547838 6.047870 6.851419 37 H 4.410473 8.649352 11.383090 6.625225 7.512115 38 H 6.753044 10.705020 12.721870 8.011654 9.059245 39 H 7.106787 9.642636 9.787593 5.758627 7.679984 40 H 4.915175 7.283311 7.966982 3.581787 5.776646 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889398 43 H 7.269896 2.557583 4.499277 5.745250 5.020596 44 H 3.696845 2.323794 6.411202 3.345480 2.051443 45 H 3.624962 3.890334 6.706620 2.569251 2.057722 46 H 4.223789 4.805376 5.409634 2.567365 5.213723 47 H 3.538322 4.576948 6.401328 3.903326 5.931490 48 H 4.648425 3.724846 4.678737 3.271841 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850184 6.688053 0.000000 9 N 9.806952 12.012224 7.606818 0.000000 10 C 1.318931 1.355931 6.152059 10.862948 0.000000 11 C 2.201372 1.318656 5.760542 11.720524 2.082946 12 C 2.440303 3.587315 3.289158 9.910090 3.468032 13 C 3.198328 4.419677 2.953894 9.960676 4.224034 14 C 4.643581 5.818272 2.463265 10.008188 5.715102 15 C 5.691050 6.889044 3.133095 10.287453 6.726725 16 C 4.971772 6.463468 1.301534 8.865647 6.189100 17 C 6.463466 8.097463 2.300813 7.744384 7.715974 18 C 5.740830 7.617399 1.376349 6.843739 7.045105 19 C 8.882401 11.095645 6.465062 1.159412 9.992795 20 C 6.220455 8.289003 2.455743 5.377784 7.515786 21 C 7.228948 9.254552 3.729604 4.819513 8.482153 22 C 7.971751 10.079787 4.867798 3.501345 9.180888 23 C 7.830723 10.036678 5.070828 2.586423 9.011664 24 C 6.910935 9.155646 4.228669 3.501574 8.108572 25 C 6.047320 8.245367 2.849237 4.820629 7.316273 26 C 3.621381 4.165714 4.409968 11.310402 4.258628 27 C 4.000797 4.543346 5.167451 11.524438 4.470037 28 C 4.963125 4.962412 6.510138 12.848777 5.124643 29 C 5.550520 5.068371 7.178636 13.908676 5.572947 30 C 5.280196 4.722976 6.658393 13.740032 5.398847 31 C 4.366501 4.258740 5.336326 12.503064 4.761998 32 H 2.094528 2.144695 6.882978 10.891775 1.077439 33 H 3.224364 2.146997 6.088925 12.467818 3.140531 34 H 3.497283 5.417256 1.961383 8.143442 4.744540 35 H 5.063417 5.866766 3.314893 10.914416 6.005933 36 H 7.351042 8.954542 3.340553 7.705684 8.581965 37 H 7.624764 9.511843 4.075895 5.620153 8.857916 38 H 8.841338 10.899469 5.825720 3.483151 10.018316 39 H 7.088670 9.347322 4.861798 3.484095 8.220974 40 H 5.505043 7.690709 2.492029 5.632001 6.768336 41 H 3.954512 4.918836 4.919461 10.749422 4.542467 42 H 6.461886 5.754198 8.247111 14.916531 6.338736 43 H 6.035458 5.191758 7.413519 14.629838 6.057325 44 H 3.283754 3.899735 3.763644 10.633775 4.107080 45 H 2.618411 4.195358 2.695669 8.930897 3.814470 46 H 5.622654 7.074696 2.924644 9.531961 6.711127 47 H 6.651963 7.841417 3.442846 10.486335 7.718239 48 H 5.879931 6.795549 4.132818 11.228168 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528898 1.560216 0.000000 15 C 5.866800 3.896902 2.549980 1.529058 0.000000 16 C 5.365704 2.892109 2.503813 1.499648 2.477763 17 C 7.054228 4.644520 4.772242 3.903890 4.682937 18 C 6.703047 4.263526 4.238406 3.656516 4.326019 19 C 10.730346 8.835961 8.881193 8.881434 9.192127 20 C 7.544414 5.242688 5.249835 4.912718 5.438196 21 C 8.531348 6.309990 6.508884 6.131036 6.725138 22 C 9.485441 7.381141 7.567858 7.321313 7.829421 23 C 9.563965 7.548627 7.585051 7.508323 7.869324 24 C 8.698307 6.686772 6.541411 6.558244 6.809055 25 C 7.652514 5.486604 5.287219 5.200078 5.508858 26 C 3.289614 2.527682 1.516853 2.516189 3.004266 27 C 4.022641 3.635847 2.525830 3.555053 3.567989 28 C 4.603158 4.771014 3.793503 4.696192 4.572102 29 C 4.614860 5.106159 4.334260 5.072568 5.081131 30 C 3.982044 4.384018 3.832055 4.406791 4.702406 31 C 3.266229 3.081930 2.546905 3.134053 3.707941 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702332 4.709074 5.898122 34 H 4.704601 2.636446 1.919520 2.479563 3.009419 35 H 4.634451 2.753588 2.157481 1.089609 2.153866 36 H 7.918854 5.584723 5.821987 4.936894 5.688611 37 H 8.707612 6.489508 6.815493 6.306817 7.009137 38 H 10.311770 8.253925 8.534823 8.253654 8.805295 39 H 9.001676 7.131000 6.870022 7.025359 7.144847 40 H 7.109999 4.979874 4.552421 4.566402 4.737574 41 H 4.531175 3.894719 2.722396 3.780375 3.654314 42 H 5.438245 6.153162 5.413612 6.115854 6.037383 43 H 4.437426 5.042187 4.676268 5.095382 5.453635 44 H 2.639262 1.086292 2.183255 2.663880 4.134560 45 H 3.272457 1.087350 2.157229 2.846448 4.213098 46 H 6.183621 4.175021 2.772077 2.157864 1.088362 47 H 6.752548 4.686169 3.498513 2.163464 1.088353 48 H 5.818358 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496366 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722791 10.258273 6.734840 27 C 4.828127 7.187933 6.530312 10.534413 7.363124 28 C 6.071581 8.466923 7.874919 11.877294 8.739323 29 C 6.522917 8.911644 8.507866 12.898900 9.517924 30 C 5.829158 8.135077 7.910539 12.682327 9.047121 31 C 4.500095 6.782022 6.560218 11.426454 7.714715 32 H 7.059181 8.501290 7.732625 10.104524 8.038557 33 H 5.474160 7.182709 7.017662 11.440427 8.010801 34 H 2.470419 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667716 3.397224 40 H 3.756309 4.032638 2.677027 4.580286 2.144395 41 H 4.847975 7.102671 6.268741 9.801500 6.920578 42 H 7.580110 9.971405 9.579874 13.921219 10.586379 43 H 6.474589 8.684635 8.601612 13.555101 9.809006 44 H 3.044634 4.662580 4.599622 9.535436 5.744040 45 H 2.631745 3.929839 3.455194 7.854348 4.314529 46 H 2.745162 4.782408 4.140497 8.473145 5.014421 47 H 2.699092 4.526498 4.395802 9.382218 5.560869 48 H 3.427876 5.713614 5.374981 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015553 9.053898 8.999618 7.885095 6.674490 27 C 8.706687 9.619030 9.369453 8.139120 7.046828 28 C 10.083673 11.000515 10.733003 9.484326 8.412920 29 C 10.820419 11.834013 11.694286 10.505166 9.356465 30 C 10.279636 11.387086 11.407705 10.316555 9.085716 31 C 8.923646 10.050484 10.126519 9.085009 7.826026 32 H 8.965817 9.529489 9.243776 8.345708 7.704898 33 H 8.978249 10.028581 10.214753 9.380389 8.252636 34 H 5.149306 6.027677 5.844190 4.703426 3.517936 35 H 6.802469 8.064204 8.377845 7.511499 6.139667 36 H 2.909843 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087155 8.705446 7.418694 6.423827 42 H 11.894980 12.899914 12.734421 11.525893 10.396907 43 H 10.990502 12.148164 12.253550 11.212362 9.951687 44 H 6.707986 7.877725 8.206670 7.445534 6.197702 45 H 5.310484 6.356004 6.568138 5.796684 4.630910 46 H 6.362751 7.338483 7.212650 6.061745 4.842038 47 H 6.749218 7.894670 8.044735 7.085130 5.784553 48 H 7.780710 8.868340 8.852767 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138761 5.137781 5.713070 6.259854 6.255413 33 H 3.393759 4.307295 4.736923 4.448314 3.557863 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949811 4.038893 36 H 7.234998 8.256613 9.528871 9.938512 9.113514 37 H 8.326257 9.154275 10.513630 11.135761 10.472780 38 H 10.034523 10.646484 12.028877 12.830315 12.335248 39 H 8.101095 8.172862 9.469755 10.584733 10.536166 40 H 5.845675 6.097728 7.445934 8.444759 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236970 4.263413 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360039 3.611736 4.716626 5.485254 5.324344 47 H 3.995957 4.611078 5.522623 5.912997 5.448142 48 H 2.664144 3.038887 3.795297 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717772 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416208 5.388144 5.246153 0.000000 35 H 2.804244 7.004629 4.399279 3.488798 0.000000 36 H 7.763655 9.348705 8.016798 5.250620 5.199770 37 H 9.098705 9.414652 9.050834 5.696860 6.828821 38 H 10.984099 10.350817 10.832974 7.057688 8.936629 39 H 9.377376 8.349963 9.752852 4.963949 8.038069 40 H 7.067287 7.169630 7.724678 2.691063 5.585013 41 H 3.358320 5.064705 5.006569 3.154339 4.414026 42 H 3.376735 6.943455 5.222081 6.904325 5.947149 43 H 2.129379 6.934145 3.784984 6.532446 4.530452 44 H 2.971934 5.153366 2.541342 3.533712 2.451207 45 H 4.131001 4.682231 3.705236 2.395413 3.255548 46 H 4.353272 7.438481 6.391891 2.552964 3.054030 47 H 4.500951 8.579710 6.691630 3.837355 2.508587 48 H 3.199569 7.595339 5.774859 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844835 10.138306 7.348464 5.422730 42 H 10.993715 12.213766 13.900988 11.566748 9.466279 43 H 9.610312 11.099082 13.062648 11.485726 9.182438 44 H 5.522599 6.719477 8.685162 7.983130 5.777193 45 H 4.826467 5.503119 7.206594 6.318482 4.272229 46 H 5.800025 6.802172 8.358543 6.287339 3.970846 47 H 5.429669 6.936629 8.818338 7.499753 5.133086 48 H 6.718201 8.072414 9.857032 7.990535 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246434 4.715534 0.000000 45 H 4.478316 7.181643 6.118507 1.767090 0.000000 46 H 3.371522 6.436921 6.187924 4.651633 4.331889 47 H 4.720230 6.816439 6.074742 4.766738 4.906386 48 H 3.315817 5.104008 4.705292 4.427656 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6465915947 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067395812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 996. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3091 1659. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000137 0.000005696 0.000002184 2 9 0.000002881 0.000004312 0.000002008 3 9 -0.000002740 -0.000002413 -0.000001277 4 8 -0.000001109 -0.000001314 -0.000000620 5 7 0.000004839 -0.000001097 -0.000000049 6 7 0.000004772 -0.000003792 -0.000000781 7 7 0.000007171 -0.000003154 -0.000000285 8 7 -0.000001456 0.000001226 0.000000378 9 7 -0.000003651 -0.000007452 -0.000003321 10 6 0.000006237 -0.000004830 -0.000001027 11 6 0.000006363 -0.000000726 0.000000395 12 6 0.000003064 0.000000475 0.000000593 13 6 0.000000358 0.000000754 0.000000314 14 6 -0.000001159 0.000003151 0.000001114 15 6 -0.000004040 0.000003400 0.000000824 16 6 -0.000000979 0.000003197 0.000001055 17 6 -0.000000207 0.000004030 0.000001505 18 6 -0.000001085 0.000001675 0.000000584 19 6 -0.000003132 -0.000005946 -0.000002605 20 6 -0.000001652 -0.000000226 -0.000000271 21 6 -0.000000856 -0.000000020 -0.000000187 22 6 -0.000001441 -0.000001830 -0.000000894 23 6 -0.000002722 -0.000003958 -0.000001894 24 6 -0.000003449 -0.000004219 -0.000002128 25 6 -0.000002938 -0.000002364 -0.000001234 26 6 0.000000178 0.000000863 0.000000321 27 6 -0.000001260 -0.000000854 -0.000000498 28 6 -0.000001352 -0.000000775 -0.000000377 29 6 -0.000000071 0.000001047 0.000000363 30 6 0.000001368 0.000002752 0.000001199 31 6 0.000001448 0.000002610 0.000001210 32 1 0.000006616 -0.000006693 -0.000001776 33 1 0.000006907 0.000000841 0.000001214 34 1 -0.000001327 -0.000001166 -0.000000634 35 1 -0.000000125 0.000004764 0.000001825 36 1 0.000000132 0.000004852 0.000001894 37 1 0.000000176 0.000001583 0.000000630 38 1 -0.000000777 -0.000001698 -0.000000736 39 1 -0.000004436 -0.000005862 -0.000002791 40 1 -0.000003517 -0.000002542 -0.000001402 41 1 -0.000002315 -0.000002243 -0.000001163 42 1 -0.000000184 0.000001058 0.000000379 43 1 0.000002415 0.000004162 0.000001903 44 1 0.000004062 0.000002348 0.000001396 45 1 0.000003150 0.000000076 0.000000432 46 1 -0.000005059 0.000001765 0.000000064 47 1 -0.000005000 0.000005042 0.000001333 48 1 -0.000004237 0.000003498 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007452 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000041 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= 7.28D-12 DEPred=-1.99D-12 R=-3.66D+00 Trust test=-3.66D+00 RLast= 3.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.03440706D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00000 0.00000 1.24371 D6 -0.85111 0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79712 0.00000 0.00000 0.00001 0.00001 2.79713 D16 0.75014 0.00000 0.00000 0.00001 0.00001 0.75016 D17 1.70790 0.00000 0.00000 0.00001 0.00001 1.70792 D18 -0.43069 0.00000 0.00000 0.00001 0.00001 -0.43067 D19 -2.47766 0.00000 0.00000 0.00001 0.00001 -2.47765 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00588 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 0.00000 -0.00000 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3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D94 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.271889D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103194 6.706962 2 9 0 -1.697968 11.030855 3.033319 3 9 0 2.321146 9.169684 -0.074240 4 8 0 1.177311 8.315301 4.492339 5 7 0 1.079645 11.286666 4.980768 6 7 0 2.365450 11.070319 5.325495 7 7 0 2.158569 13.025062 4.211879 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577038 4.015008 12.028599 10 6 0 2.968302 12.140090 4.844104 11 6 0 0.977249 12.448362 4.315577 12 6 0 0.046917 10.313798 5.240856 13 6 0 0.063485 9.133606 4.239504 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262501 7.089581 3.487092 16 6 0 -1.427897 7.895378 5.824322 17 6 0 -2.170522 7.374869 8.072294 18 6 0 -0.877202 7.027844 7.795476 19 6 0 2.820721 4.525153 11.313076 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209362 6.270750 10.078596 22 6 0 0.686371 5.659845 10.934077 23 6 0 1.889802 5.153201 10.432561 24 6 0 2.181353 5.264825 9.070383 25 6 0 1.275694 5.875473 8.223214 26 6 0 0.192757 9.629653 2.811895 27 6 0 1.221336 9.171606 1.995010 28 6 0 1.317705 9.627944 0.693630 29 6 0 0.424066 10.533394 0.153383 30 6 0 -0.604298 11.000361 0.960184 31 6 0 -0.697941 10.542411 2.259044 32 1 0 4.028997 12.289444 4.960265 33 1 0 0.037480 12.824267 3.946818 34 1 0 0.991859 7.854062 5.328287 35 1 0 -2.085133 8.975078 4.125308 36 1 0 -2.727351 7.232243 8.982024 37 1 0 -1.127559 6.672550 10.482518 38 1 0 0.464501 5.577958 11.988018 39 1 0 3.110652 4.872277 8.683978 40 1 0 1.494882 5.956664 7.169171 41 1 0 1.937676 8.464721 2.381699 42 1 0 0.534556 10.864837 -0.868150 43 1 0 -1.328842 11.713580 0.596341 44 1 0 -0.907554 10.831514 5.209450 45 1 0 0.199146 9.921031 6.243299 46 1 0 -0.412081 6.452169 3.721665 47 1 0 -2.178031 6.518116 3.627605 48 1 0 -1.197665 7.387407 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647048 4.215471 4.784556 0.000000 5 N 5.382598 3.401930 5.619257 3.012824 0.000000 6 N 6.201970 4.665510 5.724641 3.113831 1.348680 7 N 7.487688 4.498749 5.767251 4.819064 2.185701 8 N 2.551101 5.225477 7.390731 2.793672 4.523558 9 N 9.328373 12.568327 13.214638 9.002579 10.430048 10 C 7.364376 5.126735 5.782061 4.237971 2.077026 11 C 6.297006 3.287901 5.641479 4.141674 1.342573 12 C 3.966834 2.903793 5.893332 2.414965 1.442444 13 C 3.993450 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752977 3.991138 5.463739 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301184 17 C 1.711870 6.243461 9.474306 4.990839 5.951745 18 C 2.538386 6.275021 8.760670 4.097473 5.467119 19 C 8.171588 11.458494 12.308217 7.974238 9.425897 20 C 3.975442 7.546957 9.488469 4.771023 6.242613 21 C 4.688198 8.631945 10.857595 6.108135 7.266966 22 C 6.059623 9.846563 11.669383 6.984873 8.201077 23 C 6.749035 10.107803 11.256601 6.767034 8.246077 24 C 6.283986 9.205562 9.944426 5.592137 7.362152 25 C 4.971895 7.896559 8.988468 4.458910 6.311332 26 C 5.204108 2.363733 3.615437 2.349630 2.869890 27 C 6.352219 3.613479 2.343370 2.640426 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602997 29 C 7.740921 3.611721 2.347430 4.930908 4.929589 30 C 6.833823 2.344127 3.602726 4.781191 4.368378 31 C 5.531202 1.355778 4.055056 3.669359 3.334893 32 H 8.283864 6.172138 6.164082 4.913744 3.115231 33 H 6.208936 2.657553 5.894067 4.682690 2.125883 34 H 4.138776 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132753 10.547839 6.047865 6.851394 37 H 4.410473 8.649321 11.383075 6.625202 7.512062 38 H 6.753044 10.704998 12.721859 8.011638 9.059210 39 H 7.106785 9.642658 9.787615 5.758651 7.680048 40 H 4.915172 7.283335 7.967008 3.581822 5.776716 41 H 6.501284 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889389 43 H 7.269885 2.557583 4.499277 5.745251 5.020585 44 H 3.696810 2.323797 6.411205 3.345479 2.051442 45 H 3.624945 3.890336 6.706616 2.569248 2.057722 46 H 4.223799 4.805382 5.409650 2.567366 5.213727 47 H 3.538345 4.576948 6.401333 3.903326 5.931490 48 H 4.648437 3.724854 4.678740 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688062 0.000000 9 N 9.806985 12.012254 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862987 0.000000 11 C 2.201372 1.318656 5.760546 11.720541 2.082946 12 C 2.440303 3.587314 3.289160 9.910093 3.468032 13 C 3.198324 4.419681 2.953896 9.960678 4.224033 14 C 4.643580 5.818271 2.463264 10.008186 5.715101 15 C 5.691048 6.889047 3.133088 10.287443 6.726724 16 C 4.971776 6.463464 1.301534 8.865646 6.189101 17 C 6.463459 8.097439 2.300813 7.744383 7.715961 18 C 5.740836 7.617395 1.376349 6.843739 7.045109 19 C 8.882432 11.095670 6.465061 1.159412 9.992830 20 C 6.220470 8.289008 2.455742 5.377784 7.515800 21 C 7.228934 9.254523 3.729601 4.819513 8.482134 22 C 7.971745 10.079769 4.867796 3.501345 9.180880 23 C 7.830750 10.036698 5.070827 2.586423 9.011694 24 C 6.910994 9.155702 4.228670 3.501574 8.108638 25 C 6.047377 8.245418 2.849238 4.820629 7.316334 26 C 3.621366 4.165714 4.409970 11.310404 4.258616 27 C 4.000780 4.543351 5.167454 11.524441 4.470026 28 C 4.963102 4.962413 6.510141 12.848780 5.124625 29 C 5.550495 5.068362 7.178639 13.908679 5.572923 30 C 5.280173 4.722962 6.658394 13.740034 5.398822 31 C 4.366482 4.258729 5.336327 12.503066 4.761979 32 H 2.094528 2.144695 6.882996 10.891827 1.077439 33 H 3.224365 2.146997 6.088924 12.467826 3.140531 34 H 3.497294 5.417271 1.961386 8.143443 4.744555 35 H 5.063414 5.866760 3.314894 10.914416 6.005928 36 H 7.351030 8.954510 3.340553 7.705682 8.581946 37 H 7.624721 9.511781 4.075890 5.620153 8.857866 38 H 8.841315 10.899430 5.825718 3.483151 10.018289 39 H 7.088756 9.347408 4.861801 3.484095 8.221071 40 H 5.505133 7.690794 2.492032 5.632002 6.768431 41 H 3.954499 4.918848 4.919464 10.749425 4.542463 42 H 6.461859 5.754188 8.247113 14.916534 6.338709 43 H 6.035435 5.191738 7.413520 14.629840 6.057297 44 H 3.283755 3.899732 3.763638 10.633772 4.107080 45 H 2.618415 4.195357 2.695674 8.930899 3.814472 46 H 5.622656 7.074707 2.924633 9.531945 6.711133 47 H 6.651962 7.841417 3.442842 10.486328 7.718239 48 H 5.879921 6.795551 4.132811 11.228155 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054199 4.644500 4.772235 3.903890 4.682945 18 C 6.703037 4.263516 4.238403 3.656516 4.326019 19 C 10.730360 8.835963 8.881194 8.881432 9.192117 20 C 7.544412 5.242683 5.249833 4.912717 5.438192 21 C 8.531314 6.309963 6.508869 6.131032 6.725140 22 C 9.485416 7.381120 7.567847 7.321309 7.829421 23 C 9.563975 7.548627 7.585051 7.508321 7.869315 24 C 8.698348 6.686794 6.541424 6.558244 6.809038 25 C 7.652554 5.486627 5.287233 5.200079 5.508843 26 C 3.289621 2.527682 1.516853 2.516190 3.004269 27 C 4.022654 3.635847 2.525830 3.555055 3.567994 28 C 4.603170 4.771013 3.793503 4.696193 4.572109 29 C 4.614864 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702414 31 C 3.266227 3.081929 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118994 6.635858 7.563648 33 H 1.077243 2.824373 3.702340 4.709074 5.898129 34 H 4.704614 2.636448 1.919520 2.479562 3.009413 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918818 5.584700 5.821979 4.936895 5.688622 37 H 8.707548 6.489461 6.815468 6.306811 7.009145 38 H 10.311727 8.253892 8.534806 8.253649 8.805298 39 H 9.001745 7.131038 6.870044 7.025361 7.144825 40 H 7.110070 4.979921 4.552450 4.566405 4.737549 41 H 4.531192 3.894719 2.722396 3.780377 3.654318 42 H 5.438249 6.153161 5.413612 6.115856 6.037392 43 H 4.437418 5.042185 4.676268 5.095383 5.453642 44 H 2.639259 1.086292 2.183255 2.663875 4.134557 45 H 3.272455 1.087350 2.157229 2.846451 4.213098 46 H 6.183632 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192006 5.722788 10.258275 6.734839 27 C 4.828128 7.187931 6.530313 10.534416 7.363125 28 C 6.071583 8.466922 7.874919 11.877296 8.739324 29 C 6.522917 8.911640 8.507865 12.898902 9.517924 30 C 5.829157 8.135070 7.910536 12.682328 9.047119 31 C 4.500093 6.782013 6.560214 11.426455 7.714712 32 H 7.059185 8.501283 7.732635 10.104571 8.038579 33 H 5.474148 7.182671 7.017645 11.440432 8.010790 34 H 2.470420 4.214244 3.203599 7.088305 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157532 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847978 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971402 9.579874 13.921221 10.586379 43 H 6.474587 8.684626 8.601608 13.555101 9.809003 44 H 3.044621 4.662549 4.599604 9.535432 5.744027 45 H 2.631744 3.929821 3.455186 7.854349 4.314524 46 H 2.745160 4.782413 4.140492 8.473129 5.014412 47 H 2.699096 4.526516 4.395808 9.382211 5.560870 48 H 3.427877 5.713622 5.374980 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999618 7.885107 6.674504 27 C 8.706677 9.619021 9.369455 8.139133 7.046842 28 C 10.083664 11.000507 10.733005 9.484339 8.412933 29 C 10.820408 11.834004 11.694287 10.505178 9.356478 30 C 10.279622 11.387075 11.407705 10.316567 9.085728 31 C 8.923631 10.050471 10.126519 9.085021 7.826039 32 H 8.965805 9.529488 9.243816 8.345785 7.704969 33 H 8.978208 10.028549 10.214754 9.380420 8.252665 34 H 5.149295 6.027669 5.844190 4.703438 3.517951 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909847 4.235144 5.267312 5.289037 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087148 8.705449 7.418707 6.423841 42 H 11.894969 12.899904 12.734423 11.525906 10.396920 43 H 10.990487 12.148152 12.253549 11.212373 9.951699 44 H 6.707952 7.877697 8.206663 7.445548 6.197716 45 H 5.310455 6.355981 6.568138 5.796707 4.630935 46 H 6.362750 7.338478 7.212635 6.061722 4.842015 47 H 6.749232 7.894679 8.044730 7.085111 5.784534 48 H 7.780710 8.868337 8.852756 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138747 5.137764 5.713043 6.259821 6.255382 33 H 3.393777 4.307320 4.736950 4.448337 3.557878 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234991 8.256611 9.528869 9.938507 9.113505 37 H 8.326233 9.154255 10.513611 11.135740 10.472755 38 H 10.034506 10.646469 12.028863 12.830299 12.335230 39 H 8.101117 8.172885 9.469778 10.584755 10.536188 40 H 5.845702 6.097755 7.445960 8.444784 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433336 5.668854 6.124757 5.451768 46 H 3.360048 3.611748 4.716641 5.485269 5.324357 47 H 3.995959 4.611081 5.522628 5.913002 5.448146 48 H 2.664146 3.038887 3.795301 4.214921 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717750 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416209 5.388159 5.246164 0.000000 35 H 2.804243 7.004624 4.399273 3.488798 0.000000 36 H 7.763645 9.348693 8.016752 5.250616 5.199770 37 H 9.098678 9.414608 9.050763 5.696841 6.828814 38 H 10.984080 10.350796 10.832924 7.057674 8.936625 39 H 9.377398 8.350075 9.752908 4.963969 8.038073 40 H 7.067312 7.169735 7.724736 2.691097 5.585018 41 H 3.358320 5.064695 5.006594 3.154340 4.414026 42 H 3.376735 6.943418 5.222104 6.904326 5.947148 43 H 2.129379 6.934111 3.784992 6.532446 4.530450 44 H 2.971938 5.153367 2.541337 3.533710 2.451206 45 H 4.131001 4.682234 3.705231 2.395412 3.255555 46 H 4.353282 7.438487 6.391904 2.552957 3.054030 47 H 4.500953 8.579709 6.691632 3.837352 2.508585 48 H 3.199577 7.595329 5.774872 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175926 8.844819 10.138294 7.348487 5.422758 42 H 10.993711 12.213745 13.900972 11.566771 9.466304 43 H 9.610301 11.099055 13.062628 11.485749 9.182462 44 H 5.522565 6.719422 8.685123 7.983159 5.777228 45 H 4.826445 5.503068 7.206559 6.318520 4.272280 46 H 5.800032 6.802177 8.358542 6.287309 3.970810 47 H 5.429690 6.936654 8.818354 7.499724 5.133050 48 H 6.718212 8.072419 9.857032 7.990512 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478312 7.181641 6.118506 1.767090 0.000000 46 H 3.371533 6.436937 6.187936 4.651630 4.331887 47 H 4.720233 6.816445 6.074746 4.766733 4.906389 48 H 3.315813 5.104017 4.705303 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6469896511 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071376268 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000016 0.000009 -0.000011 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2874 2715. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000003 0.000005689 0.000002228 2 9 0.000002928 0.000004246 0.000002009 3 9 -0.000002746 -0.000002430 -0.000001259 4 8 -0.000001012 -0.000001359 -0.000000720 5 7 0.000004693 -0.000001389 0.000000299 6 7 0.000004265 -0.000003642 -0.000001064 7 7 0.000007657 -0.000002899 -0.000000313 8 7 -0.000001501 0.000001290 0.000000327 9 7 -0.000003658 -0.000007434 -0.000003351 10 6 0.000006279 -0.000004617 -0.000001029 11 6 0.000006440 -0.000001341 0.000000445 12 6 0.000003286 0.000000794 0.000000651 13 6 0.000000093 0.000000801 0.000000345 14 6 -0.000001084 0.000003218 0.000000998 15 6 -0.000004054 0.000003350 0.000000771 16 6 -0.000000734 0.000003140 0.000001240 17 6 -0.000000252 0.000004004 0.000001546 18 6 -0.000001034 0.000001770 0.000000377 19 6 -0.000003087 -0.000005988 -0.000002526 20 6 -0.000001627 -0.000000256 -0.000000333 21 6 -0.000000881 -0.000000039 -0.000000125 22 6 -0.000001489 -0.000001881 -0.000000827 23 6 -0.000002693 -0.000003964 -0.000001924 24 6 -0.000003392 -0.000004181 -0.000002117 25 6 -0.000002985 -0.000002305 -0.000001281 26 6 0.000000127 0.000000835 0.000000374 27 6 -0.000001327 -0.000000844 -0.000000427 28 6 -0.000001325 -0.000000713 -0.000000548 29 6 -0.000000090 0.000001011 0.000000425 30 6 0.000001338 0.000002742 0.000001280 31 6 0.000001465 0.000002625 0.000001173 32 1 0.000006590 -0.000006699 -0.000001782 33 1 0.000006825 0.000000958 0.000001146 34 1 -0.000001334 -0.000001219 -0.000000572 35 1 -0.000000106 0.000004760 0.000001818 36 1 0.000000095 0.000004852 0.000001871 37 1 0.000000149 0.000001514 0.000000619 38 1 -0.000000789 -0.000001741 -0.000000757 39 1 -0.000004416 -0.000005823 -0.000002778 40 1 -0.000003504 -0.000002499 -0.000001385 41 1 -0.000002274 -0.000002295 -0.000001142 42 1 -0.000000179 0.000001052 0.000000379 43 1 0.000002439 0.000004156 0.000001894 44 1 0.000004108 0.000002348 0.000001420 45 1 0.000003093 0.000000065 0.000000365 46 1 -0.000005048 0.000001776 0.000000069 47 1 -0.000005006 0.000005048 0.000001347 48 1 -0.000004247 0.000003514 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007657 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000068 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= -6.82D-12 DEPred=-1.27D-11 R= 5.36D-01 Trust test= 5.36D-01 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-9.65329244D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005363 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-4.178880D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103157 6.706955 2 9 0 -1.697964 11.030873 3.033325 3 9 0 2.321113 9.169656 -0.074253 4 8 0 1.177300 8.315299 4.492334 5 7 0 1.079671 11.286656 4.980768 6 7 0 2.365469 11.070293 5.325512 7 7 0 2.158633 13.025025 4.211869 8 7 0 -0.480507 7.326315 6.511780 9 7 0 3.577059 4.015054 12.028610 10 6 0 2.968344 12.140049 4.844116 11 6 0 0.977303 12.448344 4.315558 12 6 0 0.046927 10.313806 5.240855 13 6 0 0.063478 9.133612 4.239505 14 6 0 -1.258138 8.319273 4.395887 15 6 0 -1.262529 7.089601 3.487093 16 6 0 -1.427902 7.895386 5.824328 17 6 0 -2.170540 7.374829 8.072285 18 6 0 -0.877209 7.027837 7.795476 19 6 0 2.820736 4.525188 11.313085 20 6 0 0.069097 6.385314 8.712490 21 6 0 -0.209403 6.270673 10.078583 22 6 0 0.686336 5.659778 10.934066 23 6 0 1.889812 5.153225 10.432567 24 6 0 2.181401 5.264927 9.070404 25 6 0 1.275736 5.875563 8.223233 26 6 0 0.192747 9.629655 2.811894 27 6 0 1.221316 9.171595 1.995004 28 6 0 1.317682 9.627928 0.693621 29 6 0 0.424047 10.533384 0.153377 30 6 0 -0.604308 11.000363 0.960183 31 6 0 -0.697946 10.542418 2.259045 32 1 0 4.029040 12.289388 4.960290 33 1 0 0.037544 12.824260 3.946784 34 1 0 0.991852 7.854068 5.328287 35 1 0 -2.085140 8.975101 4.125324 36 1 0 -2.727376 7.232183 8.982007 37 1 0 -1.127637 6.672399 10.482494 38 1 0 0.464434 5.577829 11.987995 39 1 0 3.110735 4.872449 8.684012 40 1 0 1.494956 5.956813 7.169201 41 1 0 1.937653 8.464706 2.381690 42 1 0 0.534533 10.864821 -0.868158 43 1 0 -1.328848 11.713586 0.596341 44 1 0 -0.907536 10.831537 5.209444 45 1 0 0.199146 9.921039 6.243299 46 1 0 -0.412107 6.452186 3.721650 47 1 0 -2.178059 6.518139 3.627618 48 1 0 -1.197708 7.387433 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849560 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647058 4.215471 4.784553 0.000000 5 N 5.382646 3.401943 5.619262 3.012815 0.000000 6 N 6.202002 4.665529 5.724671 3.113827 1.348680 7 N 7.487745 4.498772 5.767245 4.819045 2.185702 8 N 2.551101 5.225476 7.390725 2.793668 4.523544 9 N 9.328375 12.568323 13.214637 9.002578 10.430015 10 C 7.364418 5.126759 5.782085 4.237959 2.077026 11 C 6.297069 3.287917 5.641460 4.141655 1.342573 12 C 3.966879 2.903793 5.893333 2.414965 1.442444 13 C 3.993467 2.856072 4.868955 1.405047 2.493535 14 C 2.844644 3.066398 5.789330 2.437351 3.822669 15 C 3.752952 3.991132 5.463726 2.909572 5.033113 16 C 1.731166 4.206413 7.104375 2.955946 4.301189 17 C 1.711870 6.243485 9.474304 4.990849 5.951784 18 C 2.538386 6.275032 8.760667 4.097477 5.467129 19 C 8.171590 11.458491 12.308216 7.974238 9.425868 20 C 3.975443 7.546963 9.488467 4.771025 6.242609 21 C 4.688197 8.631975 10.857610 6.108161 7.267016 22 C 6.059623 9.846586 11.669397 6.984895 8.201111 23 C 6.749037 10.107802 11.256599 6.767035 8.246055 24 C 6.283989 9.205539 9.944405 5.592112 7.362075 25 C 4.971898 7.896535 8.988446 4.458881 6.311256 26 C 5.204121 2.363733 3.615437 2.349629 2.869895 27 C 6.352224 3.613478 2.343370 2.640424 3.661739 28 C 7.503059 4.066521 1.344068 4.021556 4.603004 29 C 7.740929 3.611721 2.347430 4.930906 4.929601 30 C 6.833838 2.344127 3.602726 4.781190 4.368392 31 C 5.531221 1.355778 4.055056 3.669358 3.334905 32 H 8.283900 6.172165 6.164119 4.913734 3.115231 33 H 6.209010 2.657561 5.894027 4.682670 2.125883 34 H 4.138784 4.753320 5.717093 0.972596 3.451252 35 H 2.844881 2.359781 6.090104 3.348664 4.011371 36 H 2.442368 7.132780 10.547838 6.047876 6.851443 37 H 4.410472 8.649375 11.383106 6.625246 7.512161 38 H 6.753043 10.705035 12.721884 8.011670 9.059274 39 H 7.106788 9.642616 9.787579 5.758607 7.679927 40 H 4.915178 7.283289 7.966965 3.581757 5.776584 41 H 6.501284 4.497505 2.583729 2.248394 3.931251 42 H 8.764874 4.498131 2.587613 5.970601 5.889401 43 H 7.269904 2.557584 4.499277 5.745250 5.020601 44 H 3.696874 2.323791 6.411200 3.345481 2.051443 45 H 3.624983 3.890333 6.706622 2.569254 2.057722 46 H 4.223780 4.805372 5.409623 2.567365 5.213720 47 H 3.538300 4.576948 6.401323 3.903326 5.931490 48 H 4.648412 3.724841 4.678735 3.271846 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850173 6.688045 0.000000 9 N 9.806929 12.012200 7.606819 0.000000 10 C 1.318931 1.355931 6.152049 10.862920 0.000000 11 C 2.201372 1.318656 5.760536 11.720507 2.082946 12 C 2.440303 3.587315 3.289155 9.910082 3.468032 13 C 3.198328 4.419676 2.953892 9.960675 4.224034 14 C 4.643580 5.818272 2.463266 10.008191 5.715102 15 C 5.691050 6.889042 3.133102 10.287466 6.726724 16 C 4.971772 6.463471 1.301534 8.865648 6.189100 17 C 6.463481 8.097485 2.300813 7.744385 7.715991 18 C 5.740830 7.617404 1.376349 6.843740 7.045106 19 C 8.882381 11.095624 6.465063 1.159412 9.992770 20 C 6.220448 8.289000 2.455743 5.377785 7.515779 21 C 7.228969 9.254577 3.729606 4.819514 8.482175 22 C 7.971765 10.079804 4.867800 3.501346 9.180902 23 C 7.830706 10.036662 5.070829 2.586424 9.011644 24 C 6.910888 9.155600 4.228668 3.501574 8.108520 25 C 6.047274 8.245324 2.849236 4.820630 7.316225 26 C 3.621386 4.165714 4.409967 11.310401 4.258632 27 C 4.000803 4.543344 5.167450 11.524439 4.470041 28 C 4.963133 4.962412 6.510137 12.848778 5.124651 29 C 5.550529 5.068375 7.178635 13.908676 5.572958 30 C 5.280205 4.722982 6.658392 13.740030 5.398857 31 C 4.366507 4.258744 5.336325 12.503062 4.762006 32 H 2.094528 2.144695 6.882966 10.891742 1.077439 33 H 3.224364 2.146997 6.088923 12.467806 3.140531 34 H 3.497275 5.417247 1.961382 8.143442 4.744531 35 H 5.063417 5.866769 3.314893 10.914416 6.005935 36 H 7.351061 8.954570 3.340553 7.705686 8.581988 37 H 7.624810 9.511897 4.075899 5.620153 8.857966 38 H 8.841367 10.899504 5.825723 3.483152 10.018349 39 H 7.088597 9.347249 4.861797 3.484095 8.220894 40 H 5.504966 7.690637 2.492026 5.632001 6.768257 41 H 3.954516 4.918831 4.919459 10.749424 4.542468 42 H 6.461895 5.754203 8.247110 14.916531 6.338747 43 H 6.035467 5.191766 7.413518 14.629836 6.057336 44 H 3.283753 3.899736 3.763644 10.633769 4.107080 45 H 2.618410 4.195358 2.695663 8.930889 3.814469 46 H 5.622652 7.074690 2.924655 9.531979 6.711123 47 H 6.651962 7.841417 3.442851 10.486347 7.718239 48 H 5.879935 6.795549 4.132825 11.228183 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866798 3.896902 2.549980 1.529058 0.000000 16 C 5.365708 2.892113 2.503814 1.499648 2.477762 17 C 7.054251 4.644538 4.772249 3.903889 4.682929 18 C 6.703054 4.263533 4.238409 3.656517 4.326020 19 C 10.730332 8.835954 8.881192 8.881437 9.192139 20 C 7.544414 5.242690 5.249836 4.912720 5.438201 21 C 8.531374 6.310011 6.508896 6.131039 6.725137 22 C 9.485459 7.381156 7.567868 7.321316 7.829424 23 C 9.563955 7.548622 7.585051 7.508326 7.869334 24 C 8.698270 6.686749 6.541400 6.558245 6.809072 25 C 7.652479 5.486580 5.287206 5.200078 5.508875 26 C 3.289611 2.527682 1.516853 2.516188 3.004263 27 C 4.022636 3.635848 2.525830 3.555051 3.567985 28 C 4.603155 4.771015 3.793503 4.696190 4.572097 29 C 4.614859 5.106160 4.334260 5.072566 5.081126 30 C 3.982045 4.384018 3.832055 4.406790 4.702402 31 C 3.266230 3.081930 2.546905 3.134053 3.707938 32 H 3.123147 4.454084 5.118997 6.635858 7.563649 33 H 1.077243 2.824374 3.702329 4.709076 5.898120 34 H 4.704594 2.636444 1.919520 2.479564 3.009425 35 H 4.634453 2.753588 2.157481 1.089609 2.153866 36 H 7.918884 5.584745 5.821995 4.936893 5.688601 37 H 8.707664 6.489548 6.815515 6.306823 7.009129 38 H 10.311804 8.253950 8.534838 8.253658 8.805294 39 H 9.001617 7.130962 6.870002 7.025358 7.144870 40 H 7.109938 4.979829 4.552395 4.566400 4.737600 41 H 4.531169 3.894719 2.722396 3.780373 3.654311 42 H 5.438244 6.153163 5.413612 6.115852 6.037377 43 H 4.437429 5.042187 4.676268 5.095382 5.453630 44 H 2.639263 1.086292 2.183255 2.663882 4.134562 45 H 3.272458 1.087350 2.157229 2.846447 4.213099 46 H 6.183615 4.175021 2.772075 2.157864 1.088362 47 H 6.752548 4.686169 3.498513 2.163464 1.088353 48 H 5.818356 4.236235 2.805409 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598188 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714140 3.015038 2.496366 3.708430 1.398898 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195471 4.257326 1.427011 2.791363 24 C 5.521177 4.938353 3.753450 2.446544 2.417685 25 C 4.140542 3.761304 2.479089 3.709140 1.398283 26 C 3.835226 6.192017 5.722793 10.258273 6.734841 27 C 4.828126 7.187935 6.530313 10.534414 7.363125 28 C 6.071580 8.466925 7.874920 11.877295 8.739323 29 C 6.522916 8.911647 8.507867 12.898900 9.517925 30 C 5.829159 8.135082 7.910541 12.682326 9.047122 31 C 4.500096 6.782029 6.560220 11.426453 7.714716 32 H 7.059181 8.501305 7.732624 10.104494 8.038547 33 H 5.474167 7.182735 7.017672 11.440417 8.010804 34 H 2.470420 4.214252 3.203602 7.088305 3.802834 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598734 2.934295 37 H 4.825388 2.718486 2.721970 4.570563 2.155807 38 H 6.851482 5.050256 4.634625 2.667530 3.396653 39 H 6.157529 5.876052 4.619404 2.667717 3.397224 40 H 3.756308 4.032641 2.677028 4.580286 2.144395 41 H 4.847973 7.102672 6.268741 9.801502 6.920578 42 H 7.580110 9.971408 9.579875 13.921219 10.586380 43 H 6.474590 8.684641 8.601614 13.555099 9.809007 44 H 3.044643 4.662603 4.599632 9.535433 5.744044 45 H 2.631747 3.929858 3.455201 7.854341 4.314530 46 H 2.745163 4.782403 4.140501 8.473162 5.014431 47 H 2.699089 4.526482 4.395799 9.382228 5.560871 48 H 3.427876 5.713607 5.374983 10.150583 6.475073 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015564 9.053907 8.999618 7.885084 6.674479 27 C 8.706697 9.619038 9.369454 8.139110 7.046818 28 C 10.083683 11.000523 10.733004 9.484318 8.412910 29 C 10.820429 11.834022 11.694286 10.505156 9.356455 30 C 10.279647 11.387095 11.407704 10.316544 9.085705 31 C 8.923658 10.050493 10.126518 9.084998 7.826015 32 H 8.965838 9.529501 9.243751 8.345649 7.704845 33 H 8.978276 10.028601 10.214747 9.380358 8.252607 34 H 5.149317 6.027686 5.844190 4.703416 3.517924 35 H 6.802471 8.064205 8.377845 7.511497 6.139665 36 H 2.909840 4.235141 5.267315 5.289045 4.294305 37 H 1.080593 2.125985 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286482 9.087164 8.705447 7.418685 6.423817 42 H 11.894989 12.899922 12.734422 11.525884 10.396897 43 H 10.990513 12.148173 12.253549 11.212351 9.951676 44 H 6.708009 7.877742 8.206668 7.445515 6.197684 45 H 5.310508 6.356020 6.568133 5.796658 4.630882 46 H 6.362754 7.338490 7.212665 6.061769 4.842061 47 H 6.749208 7.894664 8.044744 7.085150 5.784573 48 H 7.780711 8.868345 8.852779 7.736766 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138767 5.137788 5.713081 6.259867 6.255426 33 H 3.393754 4.307287 4.736914 4.448307 3.557859 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709670 3.938214 4.876676 4.949811 4.038894 36 H 7.235004 8.256616 9.528873 9.938516 9.113520 37 H 8.326277 9.154292 10.513647 11.135780 10.472801 38 H 10.034538 10.646498 12.028891 12.830329 12.335263 39 H 8.101076 8.172845 9.469739 10.584716 10.536147 40 H 5.845652 6.097706 7.445914 8.444740 8.270200 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898860 4.197624 5.176189 5.236967 4.263410 45 H 3.443760 4.433341 5.668858 6.124761 5.451769 46 H 3.360032 3.611727 4.716616 5.485244 5.324336 47 H 3.995956 4.611075 5.522619 5.912994 5.448140 48 H 2.664143 3.038886 3.795294 4.214908 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717781 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416208 5.388134 5.246147 0.000000 35 H 2.804245 7.004631 4.399282 3.488798 0.000000 36 H 7.763663 9.348726 8.016831 5.250625 5.199769 37 H 9.098726 9.414702 9.050887 5.696879 6.828826 38 H 10.984114 10.350849 10.833008 7.057701 8.936631 39 H 9.377356 8.349872 9.752801 4.963931 8.038066 40 H 7.067265 7.169545 7.724626 2.691032 5.585010 41 H 3.358320 5.064708 5.006560 3.154338 4.414026 42 H 3.376735 6.943470 5.222074 6.904325 5.947150 43 H 2.129379 6.934159 3.784982 6.532445 4.530453 44 H 2.971931 5.153366 2.541344 3.533712 2.451208 45 H 4.131001 4.682230 3.705238 2.395412 3.255545 46 H 4.353266 7.438477 6.391885 2.552970 3.054029 47 H 4.500950 8.579709 6.691631 3.837358 2.508588 48 H 3.199565 7.595343 5.774855 3.652653 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304021 4.943496 4.291477 0.000000 40 H 4.768744 4.285787 4.942306 2.466017 0.000000 41 H 8.175927 8.844851 10.138320 7.348448 5.422708 42 H 10.993718 12.213784 13.901002 11.566732 9.466261 43 H 9.610320 11.099103 13.062663 11.485708 9.182418 44 H 5.522626 6.719519 8.685189 7.983098 5.777158 45 H 4.826489 5.503162 7.206621 6.318441 4.272178 46 H 5.800019 6.802168 8.358546 6.287370 3.970880 47 H 5.429649 6.936607 8.818326 7.499784 5.133121 48 H 6.718191 8.072409 9.857033 7.990559 5.625158 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246432 4.715531 0.000000 45 H 4.478318 7.181645 6.118506 1.767090 0.000000 46 H 3.371513 6.436910 6.187916 4.651634 4.331891 47 H 4.720226 6.816436 6.074741 4.766740 4.906385 48 H 3.315819 5.104002 4.705285 4.427656 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389092 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6463099717 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6064579653 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000026 -0.000017 0.000022 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000230 0.000005696 0.000002165 2 9 0.000002845 0.000004378 0.000002009 3 9 -0.000002744 -0.000002397 -0.000001286 4 8 -0.000001192 -0.000001298 -0.000000494 5 7 0.000004913 -0.000001081 -0.000000268 6 7 0.000005027 -0.000003773 -0.000000562 7 7 0.000006983 -0.000003263 -0.000000325 8 7 -0.000001456 0.000001246 0.000000366 9 7 -0.000003696 -0.000007431 -0.000003345 10 6 0.000006187 -0.000004995 -0.000001051 11 6 0.000006385 -0.000000348 0.000000474 12 6 0.000002950 0.000000255 0.000000543 13 6 0.000000541 0.000000775 0.000000298 14 6 -0.000001212 0.000003112 0.000001209 15 6 -0.000004023 0.000003441 0.000000880 16 6 -0.000001097 0.000003167 0.000000924 17 6 -0.000000230 0.000004053 0.000001537 18 6 -0.000001135 0.000001601 0.000000643 19 6 -0.000003080 -0.000005975 -0.000002588 20 6 -0.000001652 -0.000000217 -0.000000203 21 6 -0.000000841 -0.000000023 -0.000000211 22 6 -0.000001413 -0.000001802 -0.000000931 23 6 -0.000002787 -0.000003928 -0.000001890 24 6 -0.000003489 -0.000004237 -0.000002153 25 6 -0.000002881 -0.000002400 -0.000001215 26 6 0.000000204 0.000000885 0.000000297 27 6 -0.000001198 -0.000000870 -0.000000563 28 6 -0.000001389 -0.000000798 -0.000000298 29 6 -0.000000041 0.000001065 0.000000323 30 6 0.000001399 0.000002748 0.000001143 31 6 0.000001435 0.000002591 0.000001212 32 1 0.000006591 -0.000006678 -0.000001785 33 1 0.000006905 0.000000783 0.000001220 34 1 -0.000001314 -0.000001117 -0.000000707 35 1 -0.000000141 0.000004761 0.000001831 36 1 0.000000160 0.000004851 0.000001911 37 1 0.000000183 0.000001630 0.000000640 38 1 -0.000000769 -0.000001684 -0.000000719 39 1 -0.000004431 -0.000005883 -0.000002794 40 1 -0.000003522 -0.000002560 -0.000001403 41 1 -0.000002336 -0.000002208 -0.000001175 42 1 -0.000000188 0.000001057 0.000000390 43 1 0.000002397 0.000004170 0.000001908 44 1 0.000004029 0.000002334 0.000001382 45 1 0.000003192 0.000000087 0.000000461 46 1 -0.000005075 0.000001759 0.000000058 47 1 -0.000004996 0.000005036 0.000001321 48 1 -0.000004229 0.000003485 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007431 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000413 RMS 0.000000092 Search for a local minimum. Step number 132 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 132 DE= 4.55D-13 DEPred=-4.18D-11 R=-1.09D-02 Trust test=-1.09D-02 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-1.67399339D-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: 0.43670 0.56330 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002990 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54863 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 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-0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 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=-4.759410D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103177 6.706959 2 9 0 -1.697965 11.030864 3.033323 3 9 0 2.321131 9.169672 -0.074247 4 8 0 1.177306 8.315300 4.492336 5 7 0 1.079657 11.286661 4.980768 6 7 0 2.365459 11.070307 5.325501 7 7 0 2.158597 13.025046 4.211874 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577046 4.015029 12.028605 10 6 0 2.968320 12.140072 4.844108 11 6 0 0.977272 12.448354 4.315570 12 6 0 0.046922 10.313800 5.240856 13 6 0 0.063482 9.133608 4.239504 14 6 0 -1.258132 8.319264 4.395883 15 6 0 -1.262513 7.089590 3.487092 16 6 0 -1.427899 7.895381 5.824325 17 6 0 -2.170530 7.374851 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820727 4.525169 11.313081 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209380 6.270716 10.078590 22 6 0 0.686355 5.659816 10.934072 23 6 0 1.889806 5.153212 10.432564 24 6 0 2.181374 5.264870 9.070393 25 6 0 1.275712 5.875513 8.223223 26 6 0 0.192753 9.629654 2.811894 27 6 0 1.221327 9.171601 1.995006 28 6 0 1.317695 9.627937 0.693626 29 6 0 0.424057 10.533390 0.153380 30 6 0 -0.604302 11.000363 0.960184 31 6 0 -0.697943 10.542415 2.259044 32 1 0 4.029016 12.289419 4.960274 33 1 0 0.037508 12.824264 3.946806 34 1 0 0.991856 7.854064 5.328287 35 1 0 -2.085135 8.975088 4.125315 36 1 0 -2.727362 7.232216 8.982016 37 1 0 -1.127594 6.672483 10.482507 38 1 0 0.464471 5.577901 11.988008 39 1 0 3.110689 4.872353 8.683994 40 1 0 1.494915 5.956730 7.169184 41 1 0 1.937665 8.464714 2.381694 42 1 0 0.534545 10.864831 -0.868153 43 1 0 -1.328845 11.713584 0.596342 44 1 0 -0.907545 10.831523 5.209448 45 1 0 0.199147 9.921033 6.243299 46 1 0 -0.412093 6.452176 3.721658 47 1 0 -2.178044 6.518126 3.627610 48 1 0 -1.197684 7.387418 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382619 3.401935 5.619259 3.012821 0.000000 6 N 6.201985 4.665517 5.724653 3.113829 1.348680 7 N 7.487713 4.498757 5.767249 4.819056 2.185702 8 N 2.551101 5.225477 7.390729 2.793670 4.523552 9 N 9.328374 12.568325 13.214639 9.002579 10.430033 10 C 7.364395 5.126744 5.782071 4.237966 2.077026 11 C 6.297034 3.287907 5.641472 4.141667 1.342573 12 C 3.966854 2.903793 5.893333 2.414965 1.442444 13 C 3.993457 2.856073 4.868955 1.405047 2.493535 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752966 3.991136 5.463733 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301186 17 C 1.711870 6.243471 9.474305 4.990844 5.951763 18 C 2.538386 6.275026 8.760669 4.097475 5.467124 19 C 8.171589 11.458492 12.308218 7.974239 9.425884 20 C 3.975443 7.546959 9.488469 4.771024 6.242611 21 C 4.688197 8.631957 10.857603 6.108147 7.266988 22 C 6.059623 9.846572 11.669390 6.984883 8.201092 23 C 6.749036 10.107802 11.256601 6.767035 8.246067 24 C 6.283988 9.205552 9.944418 5.592127 7.362118 25 C 4.971897 7.896548 8.988459 4.458897 6.311298 26 C 5.204114 2.363733 3.615437 2.349629 2.869892 27 C 6.352221 3.613478 2.343370 2.640425 3.661737 28 C 7.503057 4.066521 1.344068 4.021558 4.603001 29 C 7.740924 3.611721 2.347430 4.930907 4.929594 30 C 6.833829 2.344127 3.602726 4.781191 4.368384 31 C 5.531210 1.355778 4.055056 3.669359 3.334897 32 H 8.283881 6.172148 6.164097 4.913740 3.115231 33 H 6.208968 2.657556 5.894052 4.682682 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132765 10.547839 6.047870 6.851416 37 H 4.410472 8.649344 11.383089 6.625222 7.512106 38 H 6.753044 10.705014 12.721871 8.011653 9.059239 39 H 7.106786 9.642639 9.787601 5.758632 7.679995 40 H 4.915175 7.283315 7.966990 3.581793 5.776657 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889394 43 H 7.269893 2.557583 4.499277 5.745250 5.020591 44 H 3.696838 2.323795 6.411204 3.345480 2.051443 45 H 3.624963 3.890335 6.706619 2.569250 2.057722 46 H 4.223790 4.805378 5.409639 2.567365 5.213724 47 H 3.538325 4.576948 6.401329 3.903326 5.931490 48 H 4.648426 3.724849 4.678737 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688055 0.000000 9 N 9.806962 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152064 10.862959 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289157 9.910088 3.468032 13 C 3.198326 4.419679 2.953894 9.960677 4.224033 14 C 4.643580 5.818272 2.463265 10.008189 5.715101 15 C 5.691049 6.889045 3.133094 10.287454 6.726724 16 C 4.971774 6.463467 1.301534 8.865648 6.189101 17 C 6.463470 8.097460 2.300813 7.744383 7.715975 18 C 5.740834 7.617399 1.376349 6.843740 7.045109 19 C 8.882410 11.095650 6.465062 1.159412 9.992805 20 C 6.220461 8.289005 2.455742 5.377785 7.515792 21 C 7.228950 9.254547 3.729603 4.819513 8.482153 22 C 7.971755 10.079785 4.867798 3.501346 9.180891 23 C 7.830731 10.036683 5.070828 2.586424 9.011673 24 C 6.910948 9.155657 4.228669 3.501574 8.108587 25 C 6.047332 8.245377 2.849237 4.820630 7.316287 26 C 3.621374 4.165714 4.409969 11.310403 4.258622 27 C 4.000789 4.543349 5.167453 11.524442 4.470032 28 C 4.963115 4.962413 6.510139 12.848781 5.124636 29 C 5.550509 5.068368 7.178637 13.908679 5.572937 30 C 5.280186 4.722970 6.658393 13.740033 5.398836 31 C 4.366492 4.258735 5.336326 12.503064 4.761990 32 H 2.094528 2.144695 6.882984 10.891791 1.077439 33 H 3.224364 2.146997 6.088923 12.467816 3.140531 34 H 3.497286 5.417261 1.961384 8.143443 4.744545 35 H 5.063415 5.866764 3.314893 10.914416 6.005931 36 H 7.351045 8.954536 3.340553 7.705684 8.581966 37 H 7.624761 9.511832 4.075894 5.620153 8.857911 38 H 8.841339 10.899462 5.825720 3.483152 10.018316 39 H 7.088686 9.347338 4.861799 3.484095 8.220993 40 H 5.505060 7.690725 2.492030 5.632002 6.768355 41 H 3.954506 4.918841 4.919462 10.749426 4.542465 42 H 6.461874 5.754194 8.247112 14.916533 6.338724 43 H 6.035448 5.191749 7.413519 14.629838 6.057313 44 H 3.283754 3.899734 3.763639 10.633770 4.107080 45 H 2.618413 4.195357 2.695669 8.930894 3.814471 46 H 5.622654 7.074700 2.924643 9.531961 6.711129 47 H 6.651962 7.841417 3.442847 10.486338 7.718238 48 H 5.879927 6.795550 4.132817 11.228168 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054221 4.644517 4.772241 3.903890 4.682938 18 C 6.703044 4.263523 4.238406 3.656516 4.326020 19 C 10.730347 8.835959 8.881193 8.881434 9.192128 20 C 7.544412 5.242685 5.249834 4.912718 5.438196 21 C 8.531340 6.309984 6.508881 6.131035 6.725139 22 C 9.485434 7.381136 7.567856 7.321312 7.829422 23 C 9.563966 7.548624 7.585051 7.508323 7.869324 24 C 8.698313 6.686773 6.541413 6.558245 6.809054 25 C 7.652521 5.486605 5.287221 5.200079 5.508857 26 C 3.289617 2.527682 1.516853 2.516190 3.004267 27 C 4.022647 3.635847 2.525830 3.555053 3.567990 28 C 4.603164 4.771014 3.793503 4.696192 4.572104 29 C 4.614862 5.106159 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702336 4.709075 5.898125 34 H 4.704605 2.636446 1.919520 2.479563 3.009418 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918847 5.584720 5.821986 4.936894 5.688612 37 H 8.707598 6.489499 6.815489 6.306816 7.009138 38 H 10.311760 8.253917 8.534820 8.253653 8.805297 39 H 9.001688 7.131004 6.870025 7.025360 7.144846 40 H 7.110011 4.979879 4.552426 4.566403 4.737572 41 H 4.531183 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153162 5.413612 6.115855 6.037385 43 H 4.437423 5.042186 4.676268 5.095383 5.453637 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183626 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258274 6.734840 27 C 4.828127 7.187933 6.530313 10.534416 7.363125 28 C 6.071582 8.466923 7.874920 11.877297 8.739324 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135075 7.910538 12.682327 9.047121 31 C 4.500094 6.782020 6.560217 11.426454 7.714714 32 H 7.059184 8.501294 7.732631 10.104538 8.038566 33 H 5.474156 7.182698 7.017656 11.440424 8.010795 34 H 2.470420 4.214248 3.203601 7.088305 3.802833 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825384 2.718490 2.721969 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801504 6.920580 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684632 8.601611 13.555101 9.809005 44 H 3.044630 4.662572 4.599615 9.535431 5.744033 45 H 2.631746 3.929838 3.455192 7.854344 4.314526 46 H 2.745161 4.782408 4.140496 8.473145 5.014421 47 H 2.699093 4.526501 4.395804 9.382220 5.560871 48 H 3.427876 5.713615 5.374981 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015550 9.053896 8.999618 7.885097 6.674493 27 C 8.706686 9.619030 9.369455 8.139124 7.046832 28 C 10.083672 11.000515 10.733005 9.484331 8.412924 29 C 10.820417 11.834012 11.694287 10.505169 9.356469 30 C 10.279632 11.387084 11.407705 10.316557 9.085718 31 C 8.923643 10.050481 10.126518 9.085011 7.826028 32 H 8.965821 9.529496 9.243789 8.345726 7.704915 33 H 8.978236 10.028570 10.214750 9.380392 8.252639 34 H 5.149305 6.027677 5.844191 4.703429 3.517940 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705449 7.418699 6.423831 42 H 11.894978 12.899913 12.734423 11.525897 10.396910 43 H 10.990498 12.148161 12.253549 11.212364 9.951689 44 H 6.707976 7.877715 8.206664 7.445532 6.197701 45 H 5.310477 6.355997 6.568135 5.796684 4.630910 46 H 6.362752 7.338484 7.212649 6.061743 4.842036 47 H 6.749222 7.894673 8.044737 7.085130 5.784552 48 H 7.780710 8.868341 8.852766 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138755 5.137773 5.713058 6.259839 6.255399 33 H 3.393768 4.307307 4.736936 4.448325 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256613 9.528871 9.938511 9.113512 37 H 8.326253 9.154272 10.513627 11.135757 10.472775 38 H 10.034520 10.646483 12.028876 12.830312 12.335244 39 H 8.101100 8.172868 9.469762 10.584739 10.536171 40 H 5.845680 6.097734 7.445941 8.444766 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433338 5.668856 6.124759 5.451768 46 H 3.360041 3.611739 4.716631 5.485259 5.324348 47 H 3.995957 4.611078 5.522624 5.912998 5.448143 48 H 2.664145 3.038887 3.795298 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717762 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416208 5.388149 5.246157 0.000000 35 H 2.804244 7.004627 4.399277 3.488798 0.000000 36 H 7.763653 9.348709 8.016786 5.250620 5.199769 37 H 9.098699 9.414651 9.050816 5.696858 6.828819 38 H 10.984095 10.350821 10.832959 7.057687 8.936627 39 H 9.377380 8.349987 9.752860 4.963952 8.038070 40 H 7.067291 7.169652 7.724687 2.691069 5.585015 41 H 3.358320 5.064700 5.006581 3.154340 4.414026 42 H 3.376735 6.943438 5.222093 6.904326 5.947149 43 H 2.129379 6.934130 3.784988 6.532446 4.530451 44 H 2.971935 5.153366 2.541340 3.533710 2.451207 45 H 4.131001 4.682232 3.705234 2.395411 3.255551 46 H 4.353275 7.438483 6.391897 2.552963 3.054030 47 H 4.500952 8.579709 6.691631 3.837355 2.508586 48 H 3.199572 7.595334 5.774865 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844834 10.138307 7.348471 5.422737 42 H 10.993714 12.213762 13.900986 11.566755 9.466285 43 H 9.610309 11.099075 13.062643 11.485731 9.182443 44 H 5.522591 6.719463 8.685151 7.983131 5.777196 45 H 4.826465 5.503109 7.206586 6.318484 4.272234 46 H 5.800026 6.802173 8.358544 6.287337 3.970842 47 H 5.429672 6.936634 8.818342 7.499752 5.133083 48 H 6.718203 8.072415 9.857033 7.990533 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371525 6.436926 6.187928 4.651632 4.331889 47 H 4.720230 6.816441 6.074743 4.766736 4.906388 48 H 3.315815 5.104010 4.705296 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6466723359 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068203197 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000015 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000131 0.000005669 0.000002237 2 9 0.000002902 0.000004287 0.000002008 3 9 -0.000002753 -0.000002415 -0.000001257 4 8 -0.000001058 -0.000001337 -0.000000656 5 7 0.000004710 -0.000001421 0.000000164 6 7 0.000004537 -0.000003679 -0.000000897 7 7 0.000007593 -0.000003139 -0.000000227 8 7 -0.000001431 0.000001285 0.000000246 9 7 -0.000003647 -0.000007445 -0.000003327 10 6 0.000006191 -0.000004571 -0.000001146 11 6 0.000006459 -0.000000924 0.000000437 12 6 0.000003174 0.000000622 0.000000599 13 6 0.000000235 0.000000757 0.000000350 14 6 -0.000001139 0.000003179 0.000001084 15 6 -0.000004053 0.000003400 0.000000823 16 6 -0.000000889 0.000003160 0.000001117 17 6 -0.000000341 0.000004051 0.000001531 18 6 -0.000001129 0.000001731 0.000000500 19 6 -0.000003254 -0.000005872 -0.000002706 20 6 -0.000001600 -0.000000265 -0.000000264 21 6 -0.000000885 -0.000000044 -0.000000077 22 6 -0.000001344 -0.000001908 -0.000000902 23 6 -0.000002658 -0.000003997 -0.000001848 24 6 -0.000003433 -0.000004222 -0.000001988 25 6 -0.000002886 -0.000002359 -0.000001287 26 6 0.000000130 0.000000863 0.000000373 27 6 -0.000001245 -0.000000870 -0.000000504 28 6 -0.000001345 -0.000000732 -0.000000486 29 6 -0.000000078 0.000001029 0.000000403 30 6 0.000001379 0.000002734 0.000001222 31 6 0.000001422 0.000002650 0.000001172 32 1 0.000006551 -0.000006713 -0.000001781 33 1 0.000006788 0.000000907 0.000001156 34 1 -0.000001333 -0.000001187 -0.000000614 35 1 -0.000000111 0.000004759 0.000001821 36 1 0.000000132 0.000004850 0.000001878 37 1 0.000000156 0.000001564 0.000000619 38 1 -0.000000792 -0.000001709 -0.000000761 39 1 -0.000004442 -0.000005835 -0.000002795 40 1 -0.000003519 -0.000002516 -0.000001408 41 1 -0.000002289 -0.000002273 -0.000001144 42 1 -0.000000182 0.000001052 0.000000389 43 1 0.000002426 0.000004157 0.000001904 44 1 0.000004071 0.000002350 0.000001402 45 1 0.000003131 0.000000067 0.000000414 46 1 -0.000005048 0.000001760 0.000000066 47 1 -0.000004997 0.000005044 0.000001334 48 1 -0.000004239 0.000003503 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007593 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000021 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= 4.55D-12 DEPred=-4.76D-11 R=-9.55D-02 Trust test=-9.55D-02 RLast= 8.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-4.45591199D-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= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000933 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12098 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D6 -0.85111 -0.00000 0.00000 -0.00000 -0.00000 -0.85111 D7 -2.93437 0.00000 0.00000 -0.00000 -0.00000 -2.93437 D8 0.00645 -0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.244374D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103170 6.706957 2 9 0 -1.697964 11.030867 3.033325 3 9 0 2.321125 9.169668 -0.074249 4 8 0 1.177304 8.315297 4.492334 5 7 0 1.079662 11.286658 4.980768 6 7 0 2.365463 11.070300 5.325501 7 7 0 2.158607 13.025040 4.211874 8 7 0 -0.480507 7.326307 6.511777 9 7 0 3.577051 4.015040 12.028608 10 6 0 2.968328 12.140064 4.844107 11 6 0 0.977280 12.448351 4.315569 12 6 0 0.046924 10.313800 5.240856 13 6 0 0.063481 9.133608 4.239504 14 6 0 -1.258134 8.319266 4.395884 15 6 0 -1.262519 7.089593 3.487091 16 6 0 -1.427901 7.895382 5.824325 17 6 0 -2.170534 7.374843 8.072288 18 6 0 -0.877207 7.027838 7.795475 19 6 0 2.820731 4.525178 11.313083 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209387 6.270704 10.078588 22 6 0 0.686349 5.659806 10.934071 23 6 0 1.889808 5.153218 10.432566 24 6 0 2.181383 5.264888 9.070397 25 6 0 1.275719 5.875528 8.223227 26 6 0 0.192751 9.629654 2.811894 27 6 0 1.221324 9.171599 1.995005 28 6 0 1.317691 9.627935 0.693624 29 6 0 0.424055 10.533390 0.153380 30 6 0 -0.604303 11.000364 0.960185 31 6 0 -0.697943 10.542417 2.259045 32 1 0 4.029024 12.289407 4.960273 33 1 0 0.037517 12.824264 3.946805 34 1 0 0.991854 7.854063 5.328286 35 1 0 -2.085137 8.975092 4.125318 36 1 0 -2.727367 7.232205 8.982013 37 1 0 -1.127608 6.672458 10.482503 38 1 0 0.464460 5.577881 11.988005 39 1 0 3.110704 4.872384 8.684000 40 1 0 1.494928 5.956755 7.169190 41 1 0 1.937661 8.464711 2.381692 42 1 0 0.534542 10.864831 -0.868153 43 1 0 -1.328844 11.713587 0.596343 44 1 0 -0.907542 10.831525 5.209449 45 1 0 0.199149 9.921033 6.243299 46 1 0 -0.412099 6.452178 3.721655 47 1 0 -2.178050 6.518130 3.627611 48 1 0 -1.197691 7.387423 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849548 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382628 3.401936 5.619259 3.012820 0.000000 6 N 6.201992 4.665519 5.724654 3.113828 1.348680 7 N 7.487723 4.498760 5.767248 4.819054 2.185702 8 N 2.551101 5.225476 7.390728 2.793669 4.523549 9 N 9.328374 12.568322 13.214639 9.002578 10.430025 10 C 7.364404 5.126746 5.782072 4.237965 2.077026 11 C 6.297044 3.287909 5.641470 4.141665 1.342573 12 C 3.966862 2.903793 5.893333 2.414965 1.442444 13 C 3.993460 2.856073 4.868955 1.405047 2.493535 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752961 3.991135 5.463732 2.909571 5.033113 16 C 1.731166 4.206410 7.104378 2.955947 4.301187 17 C 1.711870 6.243475 9.474305 4.990846 5.951769 18 C 2.538386 6.275027 8.760669 4.097476 5.467125 19 C 8.171589 11.458490 12.308218 7.974238 9.425877 20 C 3.975443 7.546959 9.488469 4.771024 6.242609 21 C 4.688197 8.631961 10.857606 6.108151 7.266995 22 C 6.059623 9.846575 11.669393 6.984886 8.201096 23 C 6.749037 10.107801 11.256601 6.767035 8.246061 24 C 6.283988 9.205546 9.944415 5.592122 7.362103 25 C 4.971897 7.896543 8.988456 4.458892 6.311284 26 C 5.204116 2.363733 3.615437 2.349629 2.869892 27 C 6.352222 3.613478 2.343370 2.640425 3.661737 28 C 7.503058 4.066521 1.344068 4.021557 4.603001 29 C 7.740926 3.611721 2.347430 4.930907 4.929595 30 C 6.833832 2.344127 3.602726 4.781191 4.368385 31 C 5.531214 1.355778 4.055056 3.669359 3.334898 32 H 8.283889 6.172150 6.164098 4.913738 3.115231 33 H 6.208979 2.657557 5.894049 4.682681 2.125883 34 H 4.138782 4.753320 5.717094 0.972596 3.451258 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442368 7.132769 10.547839 6.047872 6.851424 37 H 4.410472 8.649353 11.383094 6.625229 7.512122 38 H 6.753044 10.705019 12.721875 8.011658 9.059248 39 H 7.106787 9.642631 9.787595 5.758624 7.679972 40 H 4.915176 7.283306 7.966983 3.581782 5.776634 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889395 43 H 7.269897 2.557583 4.499277 5.745250 5.020592 44 H 3.696848 2.323794 6.411203 3.345480 2.051443 45 H 3.624970 3.890335 6.706620 2.569251 2.057722 46 H 4.223786 4.805377 5.409635 2.567365 5.213723 47 H 3.538317 4.576948 6.401328 3.903326 5.931490 48 H 4.648422 3.724847 4.678737 3.271840 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850184 6.688052 0.000000 9 N 9.806951 12.012219 7.606819 0.000000 10 C 1.318931 1.355931 6.152060 10.862946 0.000000 11 C 2.201372 1.318656 5.760539 11.720517 2.082946 12 C 2.440303 3.587315 3.289155 9.910083 3.468032 13 C 3.198326 4.419678 2.953893 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008189 5.715101 15 C 5.691048 6.889045 3.133097 10.287459 6.726724 16 C 4.971775 6.463469 1.301534 8.865648 6.189102 17 C 6.463475 8.097467 2.300813 7.744384 7.715982 18 C 5.740835 7.617401 1.376349 6.843740 7.045109 19 C 8.882401 11.095640 6.465063 1.159412 9.992794 20 C 6.220458 8.289003 2.455743 5.377785 7.515789 21 C 7.228957 9.254555 3.729604 4.819513 8.482161 22 C 7.971758 10.079789 4.867799 3.501346 9.180895 23 C 7.830723 10.036675 5.070828 2.586424 9.011664 24 C 6.910929 9.155639 4.228669 3.501574 8.108566 25 C 6.047315 8.245360 2.849237 4.820629 7.316268 26 C 3.621375 4.165714 4.409968 11.310402 4.258623 27 C 4.000790 4.543348 5.167452 11.524441 4.470032 28 C 4.963116 4.962412 6.510139 12.848780 5.124636 29 C 5.550511 5.068368 7.178637 13.908677 5.572939 30 C 5.280188 4.722971 6.658393 13.740031 5.398838 31 C 4.366494 4.258736 5.336325 12.503062 4.761991 32 H 2.094528 2.144695 6.882979 10.891776 1.077439 33 H 3.224364 2.146997 6.088922 12.467809 3.140531 34 H 3.497283 5.417258 1.961384 8.143442 4.744542 35 H 5.063415 5.866765 3.314893 10.914416 6.005931 36 H 7.351052 8.954546 3.340553 7.705684 8.581974 37 H 7.624778 9.511850 4.075896 5.620153 8.857929 38 H 8.841348 10.899473 5.825721 3.483152 10.018327 39 H 7.088658 9.347310 4.861799 3.484095 8.220962 40 H 5.505031 7.690698 2.492029 5.632001 6.768325 41 H 3.954506 4.918840 4.919462 10.749426 4.542464 42 H 6.461876 5.754195 8.247111 14.916532 6.338726 43 H 6.035450 5.191751 7.413519 14.629836 6.057315 44 H 3.283754 3.899734 3.763639 10.633766 4.107080 45 H 2.618413 4.195358 2.695666 8.930889 3.814471 46 H 5.622653 7.074698 2.924647 9.531968 6.711127 47 H 6.651961 7.841417 3.442849 10.486343 7.718238 48 H 5.879927 6.795549 4.132820 11.228174 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892109 2.503813 1.499648 2.477763 17 C 7.054229 4.644523 4.772243 3.903889 4.682935 18 C 6.703046 4.263525 4.238407 3.656517 4.326020 19 C 10.730340 8.835955 8.881192 8.881435 9.192132 20 C 7.544411 5.242685 5.249834 4.912719 5.438198 21 C 8.531348 6.309990 6.508885 6.131036 6.725139 22 C 9.485439 7.381140 7.567859 7.321314 7.829424 23 C 9.563960 7.548621 7.585050 7.508324 7.869328 24 C 8.698298 6.686764 6.541408 6.558245 6.809061 25 C 7.652507 5.486596 5.287216 5.200079 5.508864 26 C 3.289617 2.527682 1.516853 2.516189 3.004266 27 C 4.022646 3.635847 2.525830 3.555053 3.567989 28 C 4.603163 4.771014 3.793503 4.696191 4.572103 29 C 4.614862 5.106159 4.334260 5.072568 5.081132 30 C 3.982044 4.384017 3.832055 4.406791 4.702407 31 C 3.266229 3.081929 2.546905 3.134054 3.707942 32 H 3.123147 4.454084 5.118995 6.635857 7.563647 33 H 1.077243 2.824373 3.702336 4.709075 5.898125 34 H 4.704603 2.636445 1.919520 2.479564 3.009420 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918857 5.584727 5.821989 4.936894 5.688609 37 H 8.707616 6.489512 6.815496 6.306818 7.009136 38 H 10.311770 8.253925 8.534825 8.253655 8.805297 39 H 9.001665 7.130988 6.870017 7.025360 7.144855 40 H 7.109988 4.979862 4.552416 4.566403 4.737582 41 H 4.531181 3.894719 2.722396 3.780374 3.654314 42 H 5.438247 6.153162 5.413612 6.115854 6.037384 43 H 4.437424 5.042186 4.676268 5.095383 5.453636 44 H 2.639261 1.086292 2.183255 2.663879 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213099 46 H 6.183624 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258273 6.734840 27 C 4.828127 7.187934 6.530314 10.534415 7.363125 28 C 6.071582 8.466924 7.874920 11.877296 8.739324 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135077 7.910539 12.682326 9.047121 31 C 4.500095 6.782023 6.560217 11.426453 7.714714 32 H 7.059184 8.501300 7.732631 10.104525 8.038562 33 H 5.474159 7.182707 7.017659 11.440418 8.010795 34 H 2.470420 4.214249 3.203601 7.088305 3.802834 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756309 4.032638 2.677027 4.580286 2.144395 41 H 4.847975 7.102673 6.268743 9.801504 6.920580 42 H 7.580111 9.971406 9.579875 13.921220 10.586380 43 H 6.474589 8.684635 8.601611 13.555099 9.809005 44 H 3.044633 4.662580 4.599618 9.535428 5.744034 45 H 2.631747 3.929844 3.455194 7.854340 4.314526 46 H 2.745162 4.782407 4.140498 8.473152 5.014425 47 H 2.699092 4.526496 4.395804 9.382225 5.560873 48 H 3.427876 5.713613 5.374982 10.150574 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015554 9.053899 8.999618 7.885093 6.674489 27 C 8.706690 9.619032 9.369455 8.139120 7.046828 28 C 10.083676 11.000517 10.733005 9.484327 8.412920 29 C 10.820421 11.834015 11.694287 10.505166 9.356465 30 C 10.279636 11.387087 11.407704 10.316553 9.085714 31 C 8.923647 10.050484 10.126517 9.085006 7.826024 32 H 8.965828 9.529499 9.243778 8.345703 7.704894 33 H 8.978245 10.028576 10.214746 9.380379 8.252627 34 H 5.149309 6.027680 5.844190 4.703424 3.517934 35 H 6.802469 8.064203 8.377845 7.511498 6.139667 36 H 2.909842 4.235142 5.267314 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286477 9.087159 8.705449 7.418695 6.423828 42 H 11.894981 12.899915 12.734423 11.525893 10.396907 43 H 10.990502 12.148164 12.253548 11.212359 9.951685 44 H 6.707983 7.877720 8.206662 7.445524 6.197693 45 H 5.310485 6.356002 6.568131 5.796673 4.630899 46 H 6.362753 7.338486 7.212655 6.061753 4.842045 47 H 6.749219 7.894673 8.044741 7.085139 5.784561 48 H 7.780711 8.868343 8.852771 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138755 5.137774 5.713060 6.259842 6.255402 33 H 3.393767 4.307305 4.736934 4.448324 3.557870 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949811 4.038893 36 H 7.234999 8.256614 9.528872 9.938513 9.113514 37 H 8.326260 9.154278 10.513633 11.135764 10.472782 38 H 10.034525 10.646487 12.028880 12.830317 12.335249 39 H 8.101092 8.172861 9.469755 10.584732 10.536163 40 H 5.845671 6.097726 7.445933 8.444758 8.270218 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433339 5.668856 6.124759 5.451768 46 H 3.360039 3.611737 4.716628 5.485256 5.324346 47 H 3.995957 4.611078 5.522623 5.912997 5.448143 48 H 2.664144 3.038886 3.795297 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717764 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416208 5.388145 5.246155 0.000000 35 H 2.804244 7.004627 4.399278 3.488798 0.000000 36 H 7.763656 9.348717 8.016796 5.250622 5.199769 37 H 9.098706 9.414669 9.050834 5.696865 6.828821 38 H 10.984099 10.350832 10.832970 7.057691 8.936628 39 H 9.377372 8.349952 9.752840 4.963945 8.038069 40 H 7.067283 7.169619 7.724668 2.691057 5.585014 41 H 3.358320 5.064700 5.006579 3.154339 4.414026 42 H 3.376735 6.943441 5.222091 6.904326 5.947149 43 H 2.129379 6.934133 3.784988 6.532446 4.530452 44 H 2.971935 5.153366 2.541341 3.533710 2.451207 45 H 4.131001 4.682232 3.705234 2.395411 3.255550 46 H 4.353273 7.438481 6.391896 2.552965 3.054030 47 H 4.500952 8.579708 6.691632 3.837356 2.508586 48 H 3.199570 7.595334 5.774864 3.652646 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844840 10.138311 7.348464 5.422729 42 H 10.993716 12.213768 13.900991 11.566748 9.466278 43 H 9.610312 11.099083 13.062648 11.485723 9.182435 44 H 5.522600 6.719477 8.685159 7.983118 5.777182 45 H 4.826473 5.503124 7.206594 6.318467 4.272214 46 H 5.800023 6.802172 8.358546 6.287349 3.970855 47 H 5.429666 6.936627 8.818339 7.499764 5.133097 48 H 6.718199 8.072413 9.857033 7.990542 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118506 1.767090 0.000000 46 H 3.371522 6.436923 6.187926 4.651632 4.331889 47 H 4.720229 6.816440 6.074743 4.766737 4.906388 48 H 3.315816 5.104009 4.705294 4.427656 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6466226957 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067706815 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 830. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2397 2136. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000159 0.000005691 0.000002199 2 9 0.000002885 0.000004303 0.000002008 3 9 -0.000002746 -0.000002411 -0.000001268 4 8 -0.000001093 -0.000001324 -0.000000622 5 7 0.000004794 -0.000001204 0.000000019 6 7 0.000004704 -0.000003750 -0.000000807 7 7 0.000007318 -0.000003150 -0.000000273 8 7 -0.000001438 0.000001240 0.000000300 9 7 -0.000003603 -0.000007489 -0.000003278 10 6 0.000006213 -0.000004749 -0.000001063 11 6 0.000006379 -0.000000788 0.000000403 12 6 0.000003104 0.000000520 0.000000595 13 6 0.000000305 0.000000762 0.000000319 14 6 -0.000001150 0.000003150 0.000001114 15 6 -0.000004045 0.000003401 0.000000823 16 6 -0.000000975 0.000003194 0.000001068 17 6 -0.000000257 0.000004056 0.000001507 18 6 -0.000001121 0.000001685 0.000000586 19 6 -0.000003370 -0.000005783 -0.000002826 20 6 -0.000001627 -0.000000236 -0.000000281 21 6 -0.000000859 -0.000000027 -0.000000101 22 6 -0.000001278 -0.000001901 -0.000000933 23 6 -0.000002635 -0.000004020 -0.000001808 24 6 -0.000003472 -0.000004247 -0.000001950 25 6 -0.000002883 -0.000002391 -0.000001258 26 6 0.000000168 0.000000859 0.000000333 27 6 -0.000001259 -0.000000852 -0.000000498 28 6 -0.000001354 -0.000000756 -0.000000415 29 6 -0.000000065 0.000001035 0.000000378 30 6 0.000001369 0.000002745 0.000001206 31 6 0.000001447 0.000002614 0.000001200 32 1 0.000006596 -0.000006699 -0.000001774 33 1 0.000006873 0.000000861 0.000001195 34 1 -0.000001327 -0.000001171 -0.000000632 35 1 -0.000000116 0.000004758 0.000001825 36 1 0.000000133 0.000004851 0.000001898 37 1 0.000000161 0.000001599 0.000000624 38 1 -0.000000789 -0.000001679 -0.000000766 39 1 -0.000004467 -0.000005855 -0.000002807 40 1 -0.000003531 -0.000002540 -0.000001417 41 1 -0.000002307 -0.000002249 -0.000001156 42 1 -0.000000184 0.000001056 0.000000383 43 1 0.000002415 0.000004162 0.000001900 44 1 0.000004070 0.000002348 0.000001400 45 1 0.000003146 0.000000076 0.000000422 46 1 -0.000005057 0.000001764 0.000000064 47 1 -0.000004998 0.000005044 0.000001332 48 1 -0.000004237 0.000003498 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000042 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= 2.14D-11 DEPred=-1.24D-12 R=-1.72D+01 Trust test=-1.72D+01 RLast= 2.46D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.36225755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-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 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000242 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.054168D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103200 6.706964 2 9 0 -1.697971 11.030852 3.033315 3 9 0 2.321150 9.169685 -0.074237 4 8 0 1.177311 8.315305 4.492342 5 7 0 1.079640 11.286669 4.980770 6 7 0 2.365444 11.070324 5.325504 7 7 0 2.158567 13.025064 4.211880 8 7 0 -0.480507 7.326294 6.511772 9 7 0 3.577037 4.015001 12.028594 10 6 0 2.968297 12.140095 4.844112 11 6 0 0.977247 12.448363 4.315574 12 6 0 0.046913 10.313800 5.240856 13 6 0 0.063484 9.133607 4.239505 14 6 0 -1.258128 8.319256 4.395879 15 6 0 -1.262497 7.089579 3.487093 16 6 0 -1.427896 7.895378 5.824322 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027845 7.795476 19 6 0 2.820721 4.525147 11.313072 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209355 6.270759 10.078597 22 6 0 0.686377 5.659851 10.934077 23 6 0 1.889802 5.153197 10.432558 24 6 0 2.181348 5.264812 9.070378 25 6 0 1.275689 5.875462 8.223211 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995012 28 6 0 1.317708 9.627944 0.693631 29 6 0 0.424068 10.533392 0.153382 30 6 0 -0.604298 11.000358 0.960182 31 6 0 -0.697942 10.542409 2.259041 32 1 0 4.028992 12.289450 4.960279 33 1 0 0.037479 12.824265 3.946810 34 1 0 0.991858 7.854065 5.328289 35 1 0 -2.085133 8.975075 4.125306 36 1 0 -2.727347 7.232252 8.982027 37 1 0 -1.127548 6.672567 10.482522 38 1 0 0.464511 5.577971 11.988019 39 1 0 3.110642 4.872256 8.683971 40 1 0 1.494873 5.956647 7.169165 41 1 0 1.937679 8.464724 2.381702 42 1 0 0.534558 10.864833 -0.868151 43 1 0 -1.328843 11.713575 0.596336 44 1 0 -0.907558 10.831515 5.209446 45 1 0 0.199139 9.921034 6.243299 46 1 0 -0.412077 6.452169 3.721667 47 1 0 -2.178027 6.518113 3.627605 48 1 0 -1.197660 7.387405 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382591 3.401932 5.619258 3.012823 0.000000 6 N 6.201961 4.665514 5.724647 3.113832 1.348680 7 N 7.487682 4.498753 5.767250 4.819061 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523560 9 N 9.328373 12.568330 13.214634 9.002578 10.430052 10 C 7.364368 5.126740 5.782066 4.237970 2.077026 11 C 6.297002 3.287904 5.641476 4.141671 1.342573 12 C 3.966828 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752981 3.991138 5.463739 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955946 4.301183 17 C 1.711870 6.243461 9.474305 4.990837 5.951740 18 C 2.538386 6.275022 8.760668 4.097471 5.467118 19 C 8.171588 11.458496 12.308213 7.974237 9.425900 20 C 3.975442 7.546959 9.488467 4.771021 6.242613 21 C 4.688198 8.631944 10.857591 6.108131 7.266960 22 C 6.059624 9.846563 11.669378 6.984870 8.201073 23 C 6.749035 10.107805 11.256597 6.767033 8.246079 24 C 6.283986 9.205567 9.944424 5.592139 7.362161 25 C 4.971895 7.896563 8.988467 4.458912 6.311340 26 C 5.204107 2.363733 3.615437 2.349630 2.869891 27 C 6.352218 3.613479 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929591 30 C 6.833822 2.344127 3.602726 4.781191 4.368381 31 C 5.531201 1.355778 4.055056 3.669359 3.334895 32 H 8.283855 6.172143 6.164090 4.913744 3.115231 33 H 6.208933 2.657553 5.894059 4.682685 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132752 10.547838 6.047862 6.851388 37 H 4.410474 8.649318 11.383069 6.625196 7.512050 38 H 6.753045 10.704997 12.721853 8.011633 9.059203 39 H 7.106784 9.642664 9.787615 5.758656 7.680063 40 H 4.915171 7.283342 7.967009 3.581829 5.776731 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889391 43 H 7.269885 2.557583 4.499277 5.745251 5.020588 44 H 3.696805 2.323797 6.411205 3.345479 2.051443 45 H 3.624936 3.890336 6.706617 2.569248 2.057722 46 H 4.223802 4.805382 5.409650 2.567366 5.213727 47 H 3.538351 4.576948 6.401333 3.903327 5.931490 48 H 4.648441 3.724853 4.678740 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688063 0.000000 9 N 9.806986 12.012257 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862988 0.000000 11 C 2.201372 1.318656 5.760548 11.720546 2.082946 12 C 2.440303 3.587314 3.289163 9.910098 3.468032 13 C 3.198326 4.419680 2.953897 9.960678 4.224034 14 C 4.643581 5.818272 2.463263 10.008185 5.715102 15 C 5.691049 6.889047 3.133085 10.287438 6.726725 16 C 4.971773 6.463464 1.301534 8.865646 6.189099 17 C 6.463449 8.097434 2.300813 7.744382 7.715953 18 C 5.740831 7.617393 1.376349 6.843739 7.045105 19 C 8.882432 11.095673 6.465061 1.159412 9.992830 20 C 6.220466 8.289008 2.455742 5.377784 7.515797 21 C 7.228922 9.254516 3.729601 4.819513 8.482123 22 C 7.971736 10.079763 4.867795 3.501345 9.180871 23 C 7.830749 10.036700 5.070826 2.586423 9.011693 24 C 6.911002 9.155710 4.228670 3.501574 8.108646 25 C 6.047385 8.245426 2.849239 4.820629 7.316342 26 C 3.621371 4.165714 4.409970 11.310403 4.258620 27 C 4.000785 4.543351 5.167454 11.524439 4.470030 28 C 4.963109 4.962413 6.510140 12.848777 5.124631 29 C 5.550502 5.068365 7.178638 13.908677 5.572930 30 C 5.280180 4.722965 6.658394 13.740034 5.398829 31 C 4.366488 4.258732 5.336327 12.503066 4.761985 32 H 2.094528 2.144695 6.882995 10.891825 1.077439 33 H 3.224364 2.146997 6.088927 12.467833 3.140531 34 H 3.497295 5.417269 1.961385 8.143442 4.744554 35 H 5.063416 5.866762 3.314894 10.914416 6.005930 36 H 7.351019 8.954503 3.340553 7.705682 8.581936 37 H 7.624703 9.511767 4.075890 5.620153 8.857848 38 H 8.841301 10.899420 5.825717 3.483151 10.018274 39 H 7.088771 9.347423 4.861801 3.484094 8.221087 40 H 5.505150 7.690809 2.492033 5.632002 6.768448 41 H 3.954504 4.918845 4.919463 10.749421 4.542465 42 H 6.461867 5.754191 8.247113 14.916531 6.338716 43 H 6.035442 5.191743 7.413520 14.629840 6.057304 44 H 3.283754 3.899733 3.763642 10.633779 4.107080 45 H 2.618414 4.195357 2.695677 8.930905 3.814471 46 H 5.622657 7.074706 2.924630 9.531938 6.711134 47 H 6.651963 7.841418 3.442840 10.486322 7.718239 48 H 5.879924 6.795551 4.132809 11.228149 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054195 4.644496 4.772233 3.903890 4.682947 18 C 6.703037 4.263516 4.238402 3.656515 4.326018 19 C 10.730364 8.835968 8.881194 8.881431 9.192112 20 C 7.544413 5.242685 5.249833 4.912717 5.438189 21 C 8.531310 6.309960 6.508867 6.131031 6.725140 22 C 9.485414 7.381119 7.567845 7.321308 7.829419 23 C 9.563979 7.548631 7.585052 7.508320 7.869311 24 C 8.698358 6.686803 6.541427 6.558243 6.809032 25 C 7.652563 5.486636 5.287236 5.200079 5.508837 26 C 3.289620 2.527682 1.516853 2.516190 3.004269 27 C 4.022651 3.635847 2.525830 3.555055 3.567994 28 C 4.603167 4.771013 3.793503 4.696194 4.572109 29 C 4.614863 5.106158 4.334260 5.072570 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702414 31 C 3.266228 3.081929 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118995 6.635858 7.563649 33 H 1.077243 2.824373 3.702338 4.709073 5.898127 34 H 4.704612 2.636449 1.919521 2.479562 3.009412 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918814 5.584695 5.821976 4.936895 5.688624 37 H 8.707538 6.489453 6.815463 6.306810 7.009146 38 H 10.311721 8.253889 8.534802 8.253648 8.805297 39 H 9.001759 7.131051 6.870049 7.025360 7.144817 40 H 7.110084 4.979935 4.552457 4.566404 4.737540 41 H 4.531188 3.894719 2.722396 3.780377 3.654318 42 H 5.438248 6.153161 5.413612 6.115856 6.037391 43 H 4.437420 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846450 4.213097 46 H 6.183631 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722787 10.258274 6.734838 27 C 4.828128 7.187930 6.530311 10.534413 7.363123 28 C 6.071583 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135069 7.910536 12.682328 9.047119 31 C 4.500093 6.782012 6.560214 11.426456 7.714712 32 H 7.059183 8.501273 7.732629 10.104568 8.038574 33 H 5.474149 7.182670 7.017646 11.440438 8.010794 34 H 2.470418 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157532 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268741 9.801500 6.920578 42 H 7.580111 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684625 8.601608 13.555102 9.809004 44 H 3.044622 4.662547 4.599606 9.535439 5.744031 45 H 2.631742 3.929814 3.455185 7.854355 4.314526 46 H 2.745160 4.782414 4.140491 8.473123 5.014409 47 H 2.699096 4.526519 4.395807 9.382205 5.560868 48 H 3.427877 5.713624 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674506 27 C 8.706673 9.619017 9.369453 8.139133 7.046843 28 C 10.083660 11.000503 10.733002 9.484339 8.412933 29 C 10.820405 11.834001 11.694286 10.505179 9.356479 30 C 10.279620 11.387073 11.407705 10.316569 9.085730 31 C 8.923630 10.050470 10.126519 9.085023 7.826042 32 H 8.965791 9.529476 9.243813 8.345792 7.704975 33 H 8.978207 10.028549 10.214760 9.380430 8.252675 34 H 5.149291 6.027665 5.844189 4.703440 3.517954 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705445 7.418706 6.423841 42 H 11.894966 12.899901 12.734421 11.525906 10.396920 43 H 10.990485 12.148151 12.253550 11.212376 9.951702 44 H 6.707952 7.877699 8.206669 7.445557 6.197726 45 H 5.310451 6.355980 6.568143 5.796717 4.630946 46 H 6.362748 7.338475 7.212629 6.061714 4.842007 47 H 6.749233 7.894678 8.044725 7.085103 5.784526 48 H 7.780709 8.868335 8.852751 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138752 5.137770 5.713051 6.259830 6.255391 33 H 3.393772 4.307314 4.736943 4.448330 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528868 9.938507 9.113504 37 H 8.326228 9.154250 10.513606 11.135735 10.472751 38 H 10.034502 10.646464 12.028858 12.830295 12.335227 39 H 8.101121 8.172886 9.469779 10.584757 10.536192 40 H 5.845707 6.097759 7.445962 8.444787 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360048 3.611749 4.716641 5.485269 5.324357 47 H 3.995958 4.611081 5.522627 5.913002 5.448145 48 H 2.664146 3.038887 3.795301 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416209 5.388159 5.246162 0.000000 35 H 2.804243 7.004626 4.399274 3.488797 0.000000 36 H 7.763644 9.348680 8.016751 5.250613 5.199770 37 H 9.098674 9.414587 9.050758 5.696835 6.828814 38 H 10.984077 10.350778 10.832921 7.057670 8.936624 39 H 9.377402 8.350091 9.752922 4.963974 8.038074 40 H 7.067317 7.169751 7.724750 2.691105 5.585019 41 H 3.358320 5.064699 5.006587 3.154339 4.414026 42 H 3.376735 6.943428 5.222098 6.904326 5.947149 43 H 2.129379 6.934120 3.784989 6.532446 4.530451 44 H 2.971937 5.153366 2.541338 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395414 3.255554 46 H 4.353282 7.438488 6.391902 2.552955 3.054030 47 H 4.500953 8.579710 6.691630 3.837351 2.508585 48 H 3.199577 7.595332 5.774869 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844813 10.138288 7.348487 5.422761 42 H 10.993711 12.213740 13.900968 11.566772 9.466306 43 H 9.610301 11.099051 13.062626 11.485753 9.182466 44 H 5.522562 6.719417 8.685122 7.983172 5.777242 45 H 4.826438 5.503058 7.206555 6.318536 4.272297 46 H 5.800034 6.802178 8.358540 6.287299 3.970799 47 H 5.429694 6.936659 8.818355 7.499713 5.133039 48 H 6.718214 8.072420 9.857031 7.990504 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371533 6.436937 6.187936 4.651630 4.331886 47 H 4.720233 6.816445 6.074745 4.766734 4.906388 48 H 3.315813 5.104016 4.705303 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469976823 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071456589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000013 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000057 0.000005691 0.000002207 2 9 0.000002911 0.000004248 0.000002016 3 9 -0.000002744 -0.000002428 -0.000001259 4 8 -0.000000988 -0.000001360 -0.000000733 5 7 0.000004666 -0.000001179 0.000000237 6 7 0.000004552 -0.000003783 -0.000001023 7 7 0.000007423 -0.000002982 -0.000000253 8 7 -0.000001458 0.000001246 0.000000333 9 7 -0.000003591 -0.000007478 -0.000003286 10 6 0.000006257 -0.000004648 -0.000001011 11 6 0.000006447 -0.000001155 0.000000302 12 6 0.000003169 0.000000680 0.000000657 13 6 0.000000100 0.000000737 0.000000331 14 6 -0.000001079 0.000003223 0.000001030 15 6 -0.000004068 0.000003347 0.000000769 16 6 -0.000000853 0.000003202 0.000001163 17 6 -0.000000206 0.000003993 0.000001484 18 6 -0.000001062 0.000001743 0.000000575 19 6 -0.000003243 -0.000005885 -0.000002675 20 6 -0.000001646 -0.000000233 -0.000000368 21 6 -0.000000870 -0.000000031 -0.000000129 22 6 -0.000001448 -0.000001883 -0.000000855 23 6 -0.000002623 -0.000004013 -0.000001868 24 6 -0.000003399 -0.000004203 -0.000002057 25 6 -0.000002985 -0.000002317 -0.000001266 26 6 0.000000172 0.000000837 0.000000365 27 6 -0.000001307 -0.000000843 -0.000000455 28 6 -0.000001349 -0.000000712 -0.000000493 29 6 -0.000000065 0.000000995 0.000000418 30 6 0.000001347 0.000002750 0.000001252 31 6 0.000001441 0.000002654 0.000001186 32 1 0.000006601 -0.000006709 -0.000001780 33 1 0.000006896 0.000000920 0.000001192 34 1 -0.000001333 -0.000001216 -0.000000562 35 1 -0.000000112 0.000004766 0.000001819 36 1 0.000000102 0.000004863 0.000001872 37 1 0.000000156 0.000001528 0.000000621 38 1 -0.000000792 -0.000001716 -0.000000764 39 1 -0.000004441 -0.000005832 -0.000002794 40 1 -0.000003506 -0.000002515 -0.000001403 41 1 -0.000002289 -0.000002284 -0.000001148 42 1 -0.000000185 0.000001056 0.000000381 43 1 0.000002434 0.000004157 0.000001895 44 1 0.000004092 0.000002357 0.000001408 45 1 0.000003108 0.000000067 0.000000408 46 1 -0.000005041 0.000001776 0.000000072 47 1 -0.000004999 0.000005053 0.000001345 48 1 -0.000004249 0.000003517 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007478 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000035 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= -2.73D-11 DEPred=-2.05D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-2.71647392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 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3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000028 0.000004 NO Predicted change in Energy=-1.123838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103179 6.706959 2 9 0 -1.697966 11.030862 3.033322 3 9 0 2.321134 9.169673 -0.074245 4 8 0 1.177306 8.315300 4.492337 5 7 0 1.079656 11.286661 4.980768 6 7 0 2.365458 11.070307 5.325500 7 7 0 2.158595 13.025047 4.211875 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577048 4.015029 12.028603 10 6 0 2.968319 12.140073 4.844108 11 6 0 0.977271 12.448355 4.315570 12 6 0 0.046921 10.313801 5.240856 13 6 0 0.063482 9.133608 4.239505 14 6 0 -1.258132 8.319263 4.395883 15 6 0 -1.262513 7.089589 3.487092 16 6 0 -1.427899 7.895381 5.824325 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820728 4.525168 11.313079 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209379 6.270718 10.078591 22 6 0 0.686357 5.659817 10.934072 23 6 0 1.889806 5.153212 10.432563 24 6 0 2.181373 5.264867 9.070391 25 6 0 1.275711 5.875510 8.223222 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995008 28 6 0 1.317697 9.627937 0.693627 29 6 0 0.424059 10.533390 0.153381 30 6 0 -0.604302 11.000362 0.960184 31 6 0 -0.697943 10.542414 2.259044 32 1 0 4.029015 12.289420 4.960274 33 1 0 0.037506 12.824265 3.946806 34 1 0 0.991855 7.854064 5.328287 35 1 0 -2.085136 8.975088 4.125315 36 1 0 -2.727362 7.232218 8.982017 37 1 0 -1.127591 6.672487 10.482509 38 1 0 0.464474 5.577905 11.988008 39 1 0 3.110686 4.872348 8.683991 40 1 0 1.494912 5.956725 7.169183 41 1 0 1.937667 8.464715 2.381696 42 1 0 0.534548 10.864831 -0.868152 43 1 0 -1.328844 11.713583 0.596341 44 1 0 -0.907546 10.831524 5.209447 45 1 0 0.199145 9.921034 6.243299 46 1 0 -0.412092 6.452176 3.721658 47 1 0 -2.178043 6.518125 3.627611 48 1 0 -1.197684 7.387418 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784554 0.000000 5 N 5.382618 3.401935 5.619258 3.012821 0.000000 6 N 6.201984 4.665517 5.724650 3.113829 1.348680 7 N 7.487712 4.498759 5.767248 4.819057 2.185702 8 N 2.551101 5.225476 7.390728 2.793670 4.523553 9 N 9.328374 12.568324 13.214636 9.002577 10.430033 10 C 7.364394 5.126745 5.782068 4.237967 2.077026 11 C 6.297032 3.287908 5.641471 4.141667 1.342573 12 C 3.966853 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752966 3.991135 5.463734 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301186 17 C 1.711870 6.243471 9.474305 4.990843 5.951762 18 C 2.538386 6.275025 8.760669 4.097474 5.467124 19 C 8.171589 11.458492 12.308215 7.974237 9.425884 20 C 3.975443 7.546959 9.488468 4.771023 6.242611 21 C 4.688198 8.631957 10.857601 6.108145 7.266987 22 C 6.059624 9.846572 11.669388 6.984882 8.201091 23 C 6.749036 10.107802 11.256599 6.767034 8.246067 24 C 6.283988 9.205552 9.944416 5.592126 7.362120 25 C 4.971897 7.896548 8.988458 4.458897 6.311300 26 C 5.204113 2.363733 3.615437 2.349629 2.869892 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929593 30 C 6.833829 2.344127 3.602726 4.781191 4.368383 31 C 5.531210 1.355778 4.055056 3.669358 3.334897 32 H 8.283880 6.172149 6.164094 4.913740 3.115231 33 H 6.208967 2.657558 5.894052 4.682683 2.125883 34 H 4.138779 4.753320 5.717094 0.972596 3.451261 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132764 10.547839 6.047869 6.851415 37 H 4.410473 8.649344 11.383087 6.625220 7.512103 38 H 6.753044 10.705013 12.721868 8.011651 9.059237 39 H 7.106786 9.642640 9.787599 5.758632 7.679998 40 H 4.915174 7.283315 7.966989 3.581794 5.776661 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889393 43 H 7.269893 2.557584 4.499277 5.745250 5.020591 44 H 3.696837 2.323795 6.411203 3.345480 2.051443 45 H 3.624961 3.890335 6.706619 2.569251 2.057722 46 H 4.223791 4.805377 5.409639 2.567365 5.213724 47 H 3.538326 4.576947 6.401330 3.903326 5.931490 48 H 4.648427 3.724847 4.678739 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688055 0.000000 9 N 9.806961 12.012230 7.606818 0.000000 10 C 1.318931 1.355931 6.152064 10.862959 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289158 9.910088 3.468032 13 C 3.198325 4.419679 2.953894 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691048 6.889046 3.133094 10.287452 6.726724 16 C 4.971774 6.463467 1.301534 8.865647 6.189101 17 C 6.463469 8.097459 2.300813 7.744384 7.715975 18 C 5.740834 7.617399 1.376349 6.843739 7.045108 19 C 8.882410 11.095650 6.465062 1.159412 9.992805 20 C 6.220461 8.289005 2.455742 5.377784 7.515792 21 C 7.228949 9.254546 3.729603 4.819513 8.482152 22 C 7.971754 10.079783 4.867798 3.501345 9.180889 23 C 7.830732 10.036683 5.070827 2.586423 9.011673 24 C 6.910950 9.155659 4.228669 3.501574 8.108589 25 C 6.047335 8.245379 2.849237 4.820629 7.316289 26 C 3.621373 4.165715 4.409968 11.310401 4.258622 27 C 4.000787 4.543348 5.167452 11.524439 4.470030 28 C 4.963112 4.962412 6.510139 12.848778 5.124634 29 C 5.550507 5.068367 7.178637 13.908676 5.572935 30 C 5.280184 4.722970 6.658393 13.740031 5.398835 31 C 4.366491 4.258735 5.336326 12.503063 4.761990 32 H 2.094528 2.144695 6.882984 10.891791 1.077439 33 H 3.224364 2.146997 6.088924 12.467816 3.140531 34 H 3.497286 5.417262 1.961384 8.143442 4.744545 35 H 5.063415 5.866764 3.314893 10.914416 6.005931 36 H 7.351044 8.954535 3.340553 7.705684 8.581964 37 H 7.624759 9.511829 4.075894 5.620153 8.857909 38 H 8.841337 10.899460 5.825720 3.483152 10.018314 39 H 7.088690 9.347342 4.861799 3.484095 8.220997 40 H 5.505064 7.690729 2.492029 5.632001 6.768360 41 H 3.954504 4.918841 4.919462 10.749423 4.542464 42 H 6.461871 5.754193 8.247111 14.916531 6.338722 43 H 6.035447 5.191749 7.413519 14.629837 6.057312 44 H 3.283754 3.899734 3.763640 10.633770 4.107080 45 H 2.618414 4.195357 2.695670 8.930894 3.814471 46 H 5.622653 7.074700 2.924643 9.531959 6.711128 47 H 6.651961 7.841418 3.442846 10.486335 7.718238 48 H 5.879926 6.795551 4.132817 11.228166 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892107 2.503813 1.499648 2.477763 17 C 7.054221 4.644516 4.772240 3.903889 4.682938 18 C 6.703044 4.263523 4.238405 3.656516 4.326019 19 C 10.730347 8.835959 8.881192 8.881433 9.192126 20 C 7.544413 5.242686 5.249834 4.912718 5.438195 21 C 8.531339 6.309983 6.508880 6.131035 6.725139 22 C 9.485433 7.381135 7.567855 7.321312 7.829422 23 C 9.563966 7.548625 7.585051 7.508323 7.869323 24 C 8.698315 6.686775 6.541413 6.558244 6.809052 25 C 7.652523 5.486607 5.287221 5.200079 5.508856 26 C 3.289617 2.527682 1.516853 2.516189 3.004267 27 C 4.022647 3.635847 2.525830 3.555054 3.567991 28 C 4.603163 4.771013 3.793503 4.696192 4.572105 29 C 4.614862 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266229 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118995 6.635857 7.563648 33 H 1.077243 2.824373 3.702337 4.709075 5.898126 34 H 4.704606 2.636447 1.919520 2.479563 3.009418 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918846 5.584719 5.821985 4.936894 5.688613 37 H 8.707596 6.489497 6.815488 6.306816 7.009139 38 H 10.311758 8.253916 8.534819 8.253653 8.805296 39 H 9.001691 7.131006 6.870026 7.025359 7.144843 40 H 7.110015 4.979883 4.552427 4.566403 4.737569 41 H 4.531183 3.894719 2.722396 3.780375 3.654315 42 H 5.438246 6.153161 5.413612 6.115855 6.037386 43 H 4.437423 5.042186 4.676268 5.095383 5.453637 44 H 2.639261 1.086292 2.183255 2.663879 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183625 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818361 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828127 7.187932 6.530313 10.534414 7.363124 28 C 6.071582 8.466923 7.874919 11.877294 8.739323 29 C 6.522917 8.911643 8.507866 12.898899 9.517924 30 C 5.829158 8.135075 7.910538 12.682326 9.047120 31 C 4.500094 6.782020 6.560216 11.426453 7.714713 32 H 7.059183 8.501293 7.732631 10.104538 8.038566 33 H 5.474156 7.182698 7.017656 11.440424 8.010796 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157530 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268742 9.801501 6.920579 42 H 7.580111 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684632 8.601610 13.555100 9.809005 44 H 3.044630 4.662571 4.599616 9.535432 5.744034 45 H 2.631745 3.929836 3.455192 7.854345 4.314527 46 H 2.745162 4.782409 4.140496 8.473143 5.014420 47 H 2.699093 4.526501 4.395804 9.382218 5.560870 48 H 3.427876 5.713616 5.374981 10.150567 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999617 7.885097 6.674493 27 C 8.706685 9.619028 9.369454 8.139122 7.046831 28 C 10.083671 11.000513 10.733003 9.484329 8.412923 29 C 10.820416 11.834011 11.694286 10.505168 9.356468 30 C 10.279632 11.387083 11.407704 10.316557 9.085718 31 C 8.923642 10.050480 10.126518 9.085010 7.826028 32 H 8.965819 9.529494 9.243789 8.345729 7.704918 33 H 8.978236 10.028570 10.214751 9.380394 8.252641 34 H 5.149304 6.027675 5.844190 4.703428 3.517939 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705447 7.418697 6.423830 42 H 11.894977 12.899911 12.734421 11.525896 10.396910 43 H 10.990498 12.148160 12.253548 11.212363 9.951689 44 H 6.707976 7.877716 8.206665 7.445534 6.197703 45 H 5.310477 6.355997 6.568135 5.796686 4.630913 46 H 6.362752 7.338483 7.212648 6.061741 4.842034 47 H 6.749222 7.894673 8.044735 7.085127 5.784549 48 H 7.780710 8.868340 8.852765 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138754 5.137772 5.713056 6.259837 6.255398 33 H 3.393769 4.307308 4.736937 4.448326 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528870 9.938511 9.113511 37 H 8.326251 9.154270 10.513625 11.135756 10.472774 38 H 10.034518 10.646480 12.028873 12.830310 12.335243 39 H 8.101099 8.172867 9.469760 10.584738 10.536170 40 H 5.845680 6.097734 7.445940 8.444765 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360041 3.611739 4.716630 5.485258 5.324348 47 H 3.995957 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717762 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416208 5.388149 5.246158 0.000000 35 H 2.804244 7.004626 4.399278 3.488798 0.000000 36 H 7.763652 9.348707 8.016785 5.250619 5.199769 37 H 9.098698 9.414648 9.050814 5.696856 6.828819 38 H 10.984093 10.350818 10.832958 7.057685 8.936627 39 H 9.377380 8.349991 9.752863 4.963952 8.038070 40 H 7.067292 7.169656 7.724691 2.691070 5.585014 41 H 3.358320 5.064698 5.006581 3.154339 4.414026 42 H 3.376735 6.943436 5.222093 6.904325 5.947149 43 H 2.129379 6.934129 3.784989 6.532446 4.530451 44 H 2.971935 5.153366 2.541340 3.533711 2.451207 45 H 4.131001 4.682233 3.705234 2.395412 3.255551 46 H 4.353274 7.438482 6.391897 2.552962 3.054030 47 H 4.500952 8.579708 6.691633 3.837354 2.508586 48 H 3.199572 7.595334 5.774867 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844832 10.138304 7.348469 5.422737 42 H 10.993714 12.213761 13.900984 11.566753 9.466285 43 H 9.610309 11.099075 13.062642 11.485731 9.182443 44 H 5.522591 6.719463 8.685150 7.983134 5.777199 45 H 4.826464 5.503107 7.206584 6.318487 4.272238 46 H 5.800027 6.802174 8.358544 6.287334 3.970839 47 H 5.429672 6.936635 8.818342 7.499748 5.133079 48 H 6.718203 8.072415 9.857032 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371524 6.436925 6.187927 4.651632 4.331889 47 H 4.720231 6.816442 6.074744 4.766736 4.906388 48 H 3.315817 5.104011 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6467744370 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069224190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000010 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2558. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000280 0.000005665 0.000002197 2 9 0.000002871 0.000004333 0.000002007 3 9 -0.000002734 -0.000002412 -0.000001282 4 8 -0.000001115 -0.000001331 -0.000000562 5 7 0.000004660 -0.000001189 -0.000000085 6 7 0.000004913 -0.000003774 -0.000000653 7 7 0.000007211 -0.000003255 -0.000000278 8 7 -0.000001402 0.000001279 0.000000187 9 7 -0.000003716 -0.000007419 -0.000003377 10 6 0.000006158 -0.000004725 -0.000001134 11 6 0.000006540 -0.000000586 0.000000423 12 6 0.000003045 0.000000376 0.000000579 13 6 0.000000325 0.000000794 0.000000288 14 6 -0.000001145 0.000003137 0.000001193 15 6 -0.000004039 0.000003405 0.000000835 16 6 -0.000001107 0.000003220 0.000000961 17 6 -0.000000267 0.000004073 0.000001511 18 6 -0.000001227 0.000001623 0.000000771 19 6 -0.000002966 -0.000006052 -0.000002464 20 6 -0.000001623 -0.000000231 -0.000000260 21 6 -0.000000843 -0.000000023 -0.000000140 22 6 -0.000001477 -0.000001793 -0.000000895 23 6 -0.000002813 -0.000003911 -0.000001927 24 6 -0.000003450 -0.000004234 -0.000002181 25 6 -0.000002899 -0.000002385 -0.000001256 26 6 0.000000177 0.000000882 0.000000318 27 6 -0.000001254 -0.000000853 -0.000000499 28 6 -0.000001383 -0.000000750 -0.000000404 29 6 -0.000000051 0.000001040 0.000000365 30 6 0.000001365 0.000002742 0.000001215 31 6 0.000001471 0.000002586 0.000001177 32 1 0.000006566 -0.000006709 -0.000001770 33 1 0.000006871 0.000000835 0.000001199 34 1 -0.000001315 -0.000001155 -0.000000656 35 1 -0.000000111 0.000004745 0.000001833 36 1 0.000000154 0.000004857 0.000001895 37 1 0.000000180 0.000001610 0.000000630 38 1 -0.000000763 -0.000001688 -0.000000730 39 1 -0.000004428 -0.000005888 -0.000002797 40 1 -0.000003523 -0.000002554 -0.000001418 41 1 -0.000002309 -0.000002241 -0.000001162 42 1 -0.000000186 0.000001056 0.000000386 43 1 0.000002410 0.000004164 0.000001898 44 1 0.000004076 0.000002343 0.000001398 45 1 0.000003169 0.000000086 0.000000439 46 1 -0.000005068 0.000001766 0.000000058 47 1 -0.000004993 0.000005046 0.000001329 48 1 -0.000004236 0.000003494 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000068 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= 5.59D-11 DEPred=-1.12D-11 R=-4.98D+00 Trust test=-4.98D+00 RLast= 7.69D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-1.00198204D-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= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005840 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85429 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89716 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00002 0.00002 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34747 -0.00000 0.00000 -0.00000 -0.00000 -1.34747 D15 2.79713 -0.00000 0.00000 -0.00000 -0.00000 2.79713 D16 0.75015 0.00000 0.00000 -0.00000 -0.00000 0.75015 D17 1.70791 0.00000 0.00000 0.00000 0.00000 1.70791 D18 -0.43068 0.00000 0.00000 0.00000 0.00000 -0.43068 D19 -2.47766 0.00000 0.00000 0.00000 0.00000 -2.47765 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00002 -0.00002 -3.13869 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 0.00000 0.00000 -0.00000 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0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000359 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.531276D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103225 6.706971 2 9 0 -1.697977 11.030840 3.033306 3 9 0 2.321170 9.169697 -0.074226 4 8 0 1.177316 8.315313 4.492348 5 7 0 1.079623 11.286678 4.980771 6 7 0 2.365428 11.070345 5.325510 7 7 0 2.158538 13.025081 4.211883 8 7 0 -0.480507 7.326285 6.511768 9 7 0 3.577028 4.014968 12.028582 10 6 0 2.968274 12.140120 4.844119 11 6 0 0.977222 12.448371 4.315574 12 6 0 0.046903 10.313801 5.240855 13 6 0 0.063485 9.133608 4.239505 14 6 0 -1.258123 8.319249 4.395877 15 6 0 -1.262480 7.089569 3.487095 16 6 0 -1.427893 7.895377 5.824321 17 6 0 -2.170509 7.374901 8.072304 18 6 0 -0.877196 7.027852 7.795478 19 6 0 2.820714 4.525121 11.313062 20 6 0 0.069102 6.385311 8.712487 21 6 0 -0.209331 6.270800 10.078604 22 6 0 0.686399 5.659885 10.934081 23 6 0 1.889798 5.153180 10.432551 24 6 0 2.181321 5.264753 9.070363 25 6 0 1.275665 5.875412 8.223198 26 6 0 0.192761 9.629653 2.811896 27 6 0 1.221348 9.171613 1.995017 28 6 0 1.317722 9.627950 0.693637 29 6 0 0.424078 10.533391 0.153383 30 6 0 -0.604295 11.000351 0.960178 31 6 0 -0.697941 10.542402 2.259037 32 1 0 4.028966 12.289484 4.960290 33 1 0 0.037453 12.824265 3.946806 34 1 0 0.991861 7.854068 5.328293 35 1 0 -2.085131 8.975062 4.125297 36 1 0 -2.727332 7.232290 8.982040 37 1 0 -1.127503 6.672649 10.482536 38 1 0 0.464551 5.578037 11.988030 39 1 0 3.110596 4.872158 8.683947 40 1 0 1.494831 5.956565 7.169146 41 1 0 1.937692 8.464736 2.381712 42 1 0 0.534570 10.864833 -0.868149 43 1 0 -1.328844 11.713563 0.596329 44 1 0 -0.907572 10.831509 5.209443 45 1 0 0.199130 9.921038 6.243299 46 1 0 -0.412059 6.452163 3.721678 47 1 0 -2.178008 6.518099 3.627603 48 1 0 -1.197637 7.387391 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849513 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647040 4.215471 4.784556 0.000000 5 N 5.382562 3.401931 5.619257 3.012824 0.000000 6 N 6.201935 4.665513 5.724646 3.113835 1.348680 7 N 7.487650 4.498750 5.767250 4.819064 2.185701 8 N 2.551101 5.225481 7.390730 2.793673 4.523568 9 N 9.328373 12.568338 13.214627 9.002577 10.430074 10 C 7.364340 5.126738 5.782065 4.237974 2.077026 11 C 6.296970 3.287901 5.641476 4.141673 1.342573 12 C 3.966801 2.903794 5.893332 2.414964 1.442444 13 C 3.993437 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789337 2.437352 3.822668 15 C 3.752997 3.991140 5.463744 2.909568 5.033115 16 C 1.731165 4.206404 7.104381 2.955945 4.301179 17 C 1.711870 6.243450 9.474304 4.990830 5.951717 18 C 2.538385 6.275019 8.760667 4.097468 5.467112 19 C 8.171587 11.458503 12.308207 7.974236 9.425919 20 C 3.975442 7.546960 9.488464 4.771019 6.242616 21 C 4.688199 8.631933 10.857578 6.108116 7.266934 22 C 6.059624 9.846555 11.669366 6.984856 8.201056 23 C 6.749035 10.107810 11.256591 6.767032 8.246095 24 C 6.283984 9.205583 9.944428 5.592151 7.362206 25 C 4.971893 7.896579 8.988473 4.458927 6.311384 26 C 5.204099 2.363733 3.615437 2.349630 2.869891 27 C 6.352215 3.613479 2.343370 2.640426 3.661736 28 C 7.503053 4.066521 1.344068 4.021559 4.602998 29 C 7.740916 3.611721 2.347430 4.930908 4.929590 30 C 6.833814 2.344127 3.602726 4.781192 4.368379 31 C 5.531191 1.355778 4.055056 3.669359 3.334894 32 H 8.283828 6.172141 6.164089 4.913748 3.115231 33 H 6.208900 2.657550 5.894059 4.682686 2.125882 34 H 4.138768 4.753322 5.717093 0.972596 3.451273 35 H 2.844879 2.359778 6.090104 3.348664 4.011368 36 H 2.442370 7.132740 10.547837 6.047854 6.851359 37 H 4.410475 8.649294 11.383050 6.625170 7.511996 38 H 6.753047 10.704982 12.721835 8.011614 9.059170 39 H 7.106782 9.642690 9.787627 5.758679 7.680132 40 H 4.915167 7.283368 7.967026 3.581865 5.776806 41 H 6.501282 4.497506 2.583729 2.248396 3.931253 42 H 8.764863 4.498131 2.587612 5.970604 5.889389 43 H 7.269875 2.557583 4.499277 5.745251 5.020586 44 H 3.696772 2.323799 6.411206 3.345479 2.051443 45 H 3.624907 3.890338 6.706616 2.569247 2.057722 46 H 4.223815 4.805385 5.409660 2.567367 5.213729 47 H 3.538378 4.576947 6.401337 3.903327 5.931490 48 H 4.648456 3.724857 4.678742 3.271830 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850210 6.688072 0.000000 9 N 9.807012 12.012287 7.606815 0.000000 10 C 1.318931 1.355931 6.152085 10.863019 0.000000 11 C 2.201372 1.318656 5.760556 11.720570 2.082946 12 C 2.440304 3.587314 3.289169 9.910112 3.468032 13 C 3.198327 4.419681 2.953899 9.960681 4.224035 14 C 4.643583 5.818271 2.463262 10.008182 5.715103 15 C 5.691051 6.889049 3.133076 10.287420 6.726727 16 C 4.971772 6.463460 1.301534 8.865645 6.189097 17 C 6.463428 8.097409 2.300814 7.744383 7.715930 18 C 5.740827 7.617388 1.376349 6.843738 7.045101 19 C 8.882455 11.095699 6.465060 1.159412 9.992857 20 C 6.220471 8.289012 2.455742 5.377783 7.515803 21 C 7.228894 9.254487 3.729598 4.819513 8.482094 22 C 7.971718 10.079745 4.867793 3.501345 9.180852 23 C 7.830768 10.036720 5.070825 2.586424 9.011715 24 C 6.911057 9.155765 4.228670 3.501574 8.108705 25 C 6.047438 8.245476 2.849239 4.820629 7.316397 26 C 3.621371 4.165714 4.409972 11.310405 4.258620 27 C 4.000785 4.543351 5.167454 11.524436 4.470030 28 C 4.963108 4.962412 6.510141 12.848774 5.124629 29 C 5.550500 5.068362 7.178639 13.908676 5.572927 30 C 5.280178 4.722962 6.658396 13.740036 5.398826 31 C 4.366487 4.258729 5.336329 12.503070 4.761983 32 H 2.094528 2.144695 6.883006 10.891860 1.077439 33 H 3.224365 2.146997 6.088932 12.467855 3.140531 34 H 3.497303 5.417276 1.961386 8.143442 4.744562 35 H 5.063417 5.866760 3.314895 10.914416 6.005929 36 H 7.350991 8.954471 3.340554 7.705682 8.581905 37 H 7.624645 9.511706 4.075885 5.620154 8.857786 38 H 8.841263 10.899381 5.825714 3.483151 10.018234 39 H 7.088857 9.347509 4.861802 3.484095 8.221180 40 H 5.505240 7.690893 2.492035 5.632003 6.768540 41 H 3.954504 4.918847 4.919464 10.749417 4.542466 42 H 6.461864 5.754188 8.247113 14.916530 6.338713 43 H 6.035439 5.191739 7.413522 14.629844 6.057301 44 H 3.283754 3.899733 3.763646 10.633792 4.107080 45 H 2.618414 4.195357 2.695686 8.930921 3.814471 46 H 5.622661 7.074710 2.924616 9.531914 6.711138 47 H 6.651965 7.841418 3.442831 10.486303 7.718241 48 H 5.879924 6.795552 4.132800 11.228129 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560218 0.000000 15 C 5.866805 3.896900 2.549980 1.529057 0.000000 16 C 5.365692 2.892098 2.503810 1.499647 2.477764 17 C 7.054171 4.644475 4.772224 3.903890 4.682956 18 C 6.703031 4.263510 4.238399 3.656514 4.326016 19 C 10.730386 8.835980 8.881197 8.881428 9.192096 20 C 7.544417 5.242686 5.249832 4.912715 5.438181 21 C 8.531284 6.309939 6.508853 6.131027 6.725139 22 C 9.485397 7.381105 7.567834 7.321304 7.829415 23 C 9.563995 7.548641 7.585053 7.508317 7.869296 24 C 8.698404 6.686835 6.541441 6.558242 6.809009 25 C 7.652606 5.486668 5.287252 5.200078 5.508814 26 C 3.289620 2.527682 1.516853 2.516191 3.004272 27 C 4.022652 3.635847 2.525830 3.555057 3.567998 28 C 4.603167 4.771013 3.793503 4.696195 4.572114 29 C 4.614862 5.106158 4.334260 5.072571 5.081144 30 C 3.982040 4.384017 3.832055 4.406793 4.702417 31 C 3.266226 3.081929 2.546905 3.134054 3.707949 32 H 3.123146 4.454084 5.118997 6.635860 7.563652 33 H 1.077243 2.824372 3.702337 4.709071 5.898127 34 H 4.704618 2.636452 1.919521 2.479560 3.009406 35 H 4.634445 2.753590 2.157482 1.089609 2.153867 36 H 7.918783 5.584671 5.821967 4.936896 5.688636 37 H 8.707482 6.489410 6.815439 6.306804 7.009154 38 H 10.311687 8.253863 8.534786 8.253644 8.805297 39 H 9.001831 7.131099 6.870073 7.025360 7.144787 40 H 7.110157 4.979991 4.552488 4.566405 4.737507 41 H 4.531189 3.894718 2.722396 3.780378 3.654321 42 H 5.438246 6.153161 5.413612 6.115858 6.037397 43 H 4.437417 5.042186 4.676268 5.095384 5.453646 44 H 2.639260 1.086292 2.183255 2.663875 4.134557 45 H 3.272455 1.087350 2.157229 2.846451 4.213096 46 H 6.183634 4.175021 2.772081 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163463 1.088353 48 H 5.818364 4.236233 2.805404 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714135 3.015045 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305751 5.195469 4.257324 1.427012 2.791361 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761296 2.479087 3.709140 1.398283 26 C 3.835224 6.191999 5.722785 10.258275 6.734837 27 C 4.828129 7.187926 6.530310 10.534411 7.363121 28 C 6.071583 8.466918 7.874917 11.877290 8.739320 29 C 6.522917 8.911635 8.507863 12.898899 9.517922 30 C 5.829156 8.135063 7.910534 12.682330 9.047119 31 C 4.500091 6.782005 6.560211 11.426459 7.714712 32 H 7.059182 8.501250 7.732626 10.104599 8.038580 33 H 5.474143 7.182645 7.017639 11.440457 8.010796 34 H 2.470417 4.214235 3.203593 7.088304 3.802828 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934292 37 H 4.825377 2.718499 2.721967 4.570565 2.155806 38 H 6.851476 5.050264 4.634624 2.667530 3.396653 39 H 6.157532 5.876044 4.619403 2.667716 3.397224 40 H 3.756310 4.032628 2.677024 4.580287 2.144395 41 H 4.847978 7.102668 6.268740 9.801495 6.920575 42 H 7.580111 9.971398 9.579872 13.921217 10.586377 43 H 6.474585 8.684618 8.601606 13.555106 9.809003 44 H 3.044615 4.662523 4.599599 9.535451 5.744031 45 H 2.631739 3.929791 3.455179 7.854369 4.314529 46 H 2.745159 4.782421 4.140485 8.473100 5.014396 47 H 2.699099 4.526537 4.395809 9.382188 5.560862 48 H 3.427877 5.713632 5.374977 10.150533 6.475051 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015524 9.053874 8.999618 7.885121 6.674519 27 C 8.706660 9.619006 9.369450 8.139141 7.046852 28 C 10.083647 11.000491 10.732999 9.484346 8.412942 29 C 10.820393 11.833990 11.694284 10.505188 9.356489 30 C 10.279608 11.387063 11.407706 10.316581 9.085742 31 C 8.923617 10.050461 10.126521 9.085036 7.826055 32 H 8.965761 9.529456 9.243837 8.345858 7.705035 33 H 8.978182 10.028534 10.214774 9.380470 8.252712 34 H 5.149277 6.027654 5.844188 4.703451 3.517968 35 H 6.802464 8.064199 8.377845 7.511503 6.139672 36 H 2.909853 4.235148 5.267311 5.289033 4.294292 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863054 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862165 3.383967 2.136468 1.079650 41 H 8.286448 9.087131 8.705441 7.418712 6.423849 42 H 11.894954 12.899890 12.734419 11.525914 10.396929 43 H 10.990474 12.148142 12.253552 11.212388 9.951714 44 H 6.707931 7.877686 8.206678 7.445585 6.197754 45 H 5.310427 6.355965 6.568154 5.796754 4.630984 46 H 6.362744 7.338466 7.212608 6.061682 4.841977 47 H 6.749241 7.894681 8.044710 7.085073 5.784497 48 H 7.780706 8.868328 8.852735 7.736700 6.467160 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138752 5.137770 5.713050 6.259827 6.255387 33 H 3.393771 4.307314 4.736943 4.448330 3.557872 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938214 4.876675 4.949810 4.038892 36 H 7.234982 8.256605 9.528864 9.938502 9.113497 37 H 8.326205 9.154229 10.513585 11.135714 10.472729 38 H 10.034485 10.646447 12.028840 12.830278 12.335211 39 H 8.101142 8.172904 9.469794 10.584775 10.536212 40 H 5.845733 6.097781 7.445982 8.444808 8.270272 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197629 5.176194 5.236975 4.263418 45 H 3.443759 4.433336 5.668853 6.124757 5.451768 46 H 3.360053 3.611756 4.716650 5.485278 5.324364 47 H 3.995960 4.611084 5.522631 5.913005 5.448147 48 H 2.664147 3.038888 3.795304 4.214926 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.717754 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388168 5.246166 0.000000 35 H 2.804243 7.004626 4.399271 3.488797 0.000000 36 H 7.763635 9.348649 8.016720 5.250606 5.199771 37 H 9.098651 9.414522 9.050706 5.696813 6.828810 38 H 10.984061 10.350734 10.832890 7.057653 8.936622 39 H 9.377425 8.350195 9.752985 4.963994 8.038077 40 H 7.067342 7.169850 7.724812 2.691141 5.585022 41 H 3.358320 5.064700 5.006588 3.154339 4.414027 42 H 3.376735 6.943424 5.222097 6.904326 5.947148 43 H 2.129379 6.934116 3.784987 6.532446 4.530450 44 H 2.971939 5.153366 2.541338 3.533713 2.451206 45 H 4.131001 4.682232 3.705233 2.395417 3.255556 46 H 4.353287 7.438493 6.391903 2.552948 3.054030 47 H 4.500954 8.579713 6.691628 3.837347 2.508584 48 H 3.199580 7.595332 5.774870 3.652626 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263656 0.000000 38 H 4.686219 2.449351 0.000000 39 H 6.304005 4.943497 4.291478 0.000000 40 H 4.768722 4.285786 4.942307 2.466020 0.000000 41 H 8.175922 8.844792 10.138270 7.348502 5.422783 42 H 10.993707 12.213720 13.900951 11.566789 9.466325 43 H 9.610293 11.099029 13.062610 11.485774 9.182488 44 H 5.522535 6.719375 8.685098 7.983215 5.777288 45 H 4.826411 5.503010 7.206527 6.318590 4.272362 46 H 5.800043 6.802182 8.358536 6.287259 3.970754 47 H 5.429716 6.936682 8.818366 7.499671 5.132991 48 H 6.718225 8.072425 9.857028 7.990473 5.625070 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246440 4.715539 0.000000 45 H 4.478311 7.181641 6.118507 1.767090 0.000000 46 H 3.371541 6.436946 6.187942 4.651629 4.331884 47 H 4.720236 6.816448 6.074747 4.766732 4.906388 48 H 3.315813 5.104022 4.705309 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389102 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6472274301 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073754001 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000018 0.000021 -0.000026 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.87D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2894. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000110 0.000005719 0.000002238 2 9 0.000002937 0.000004218 0.000002016 3 9 -0.000002756 -0.000002432 -0.000001242 4 8 -0.000000946 -0.000001367 -0.000000806 5 7 0.000004719 -0.000001335 0.000000411 6 7 0.000004258 -0.000003689 -0.000001219 7 7 0.000007722 -0.000002861 -0.000000230 8 7 -0.000001490 0.000001233 0.000000404 9 7 -0.000003601 -0.000007464 -0.000003305 10 6 0.000006283 -0.000004598 -0.000000992 11 6 0.000006359 -0.000001473 0.000000346 12 6 0.000003305 0.000000875 0.000000663 13 6 0.000000030 0.000000723 0.000000386 14 6 -0.000001064 0.000003252 0.000000942 15 6 -0.000004069 0.000003336 0.000000755 16 6 -0.000000646 0.000003122 0.000001354 17 6 -0.000000221 0.000003969 0.000001479 18 6 -0.000000971 0.000001836 0.000000330 19 6 -0.000003282 -0.000005867 -0.000002693 20 6 -0.000001611 -0.000000259 -0.000000377 21 6 -0.000000888 -0.000000033 -0.000000141 22 6 -0.000001408 -0.000001930 -0.000000838 23 6 -0.000002596 -0.000004019 -0.000001894 24 6 -0.000003390 -0.000004191 -0.000001994 25 6 -0.000003025 -0.000002286 -0.000001277 26 6 0.000000145 0.000000818 0.000000414 27 6 -0.000001295 -0.000000858 -0.000000449 28 6 -0.000001326 -0.000000693 -0.000000560 29 6 -0.000000078 0.000000984 0.000000439 30 6 0.000001354 0.000002744 0.000001260 31 6 0.000001390 0.000002707 0.000001182 32 1 0.000006605 -0.000006708 -0.000001787 33 1 0.000006813 0.000000990 0.000001150 34 1 -0.000001355 -0.000001234 -0.000000530 35 1 -0.000000125 0.000004785 0.000001805 36 1 0.000000077 0.000004867 0.000001866 37 1 0.000000145 0.000001497 0.000000621 38 1 -0.000000797 -0.000001736 -0.000000763 39 1 -0.000004436 -0.000005813 -0.000002784 40 1 -0.000003502 -0.000002500 -0.000001374 41 1 -0.000002275 -0.000002307 -0.000001140 42 1 -0.000000186 0.000001054 0.000000384 43 1 0.000002446 0.000004151 0.000001899 44 1 0.000004081 0.000002358 0.000001407 45 1 0.000003079 0.000000060 0.000000374 46 1 -0.000005033 0.000001779 0.000000079 47 1 -0.000005009 0.000005049 0.000001350 48 1 -0.000004257 0.000003528 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007722 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000081 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= 3.64D-12 DEPred=-4.53D-11 R=-8.03D-02 Trust test=-8.03D-02 RLast= 1.56D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-1.37802636D-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: 0.46656 0.53344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 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=-4.262492D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103201 6.706965 2 9 0 -1.697972 11.030851 3.033314 3 9 0 2.321151 9.169684 -0.074235 4 8 0 1.177310 8.315307 4.492343 5 7 0 1.079640 11.286669 4.980770 6 7 0 2.365443 11.070325 5.325507 7 7 0 2.158570 13.025062 4.211879 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577039 4.015000 12.028592 10 6 0 2.968298 12.140095 4.844115 11 6 0 0.977249 12.448362 4.315571 12 6 0 0.046912 10.313802 5.240855 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262498 7.089580 3.487094 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170520 7.374876 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525146 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209356 6.270757 10.078597 22 6 0 0.686377 5.659849 10.934076 23 6 0 1.889803 5.153197 10.432557 24 6 0 2.181349 5.264814 9.070377 25 6 0 1.275689 5.875464 8.223210 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995013 28 6 0 1.317709 9.627943 0.693632 29 6 0 0.424068 10.533390 0.153382 30 6 0 -0.604299 11.000356 0.960181 31 6 0 -0.697943 10.542408 2.259041 32 1 0 4.028992 12.289449 4.960285 33 1 0 0.037483 12.824265 3.946803 34 1 0 0.991857 7.854067 5.328290 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727348 7.232252 8.982028 37 1 0 -1.127549 6.672563 10.482522 38 1 0 0.464511 5.577967 11.988018 39 1 0 3.110644 4.872259 8.683970 40 1 0 1.494874 5.956650 7.169165 41 1 0 1.937679 8.464725 2.381704 42 1 0 0.534559 10.864831 -0.868151 43 1 0 -1.328844 11.713572 0.596334 44 1 0 -0.907559 10.831518 5.209444 45 1 0 0.199136 9.921037 6.243299 46 1 0 -0.412076 6.452171 3.721667 47 1 0 -2.178026 6.518113 3.627608 48 1 0 -1.197663 7.387405 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401934 5.619257 3.012822 0.000000 6 N 6.201960 4.665517 5.724649 3.113831 1.348680 7 N 7.487683 4.498757 5.767248 4.819059 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523560 9 N 9.328374 12.568331 13.214630 9.002577 10.430052 10 C 7.364368 5.126744 5.782068 4.237969 2.077026 11 C 6.297004 3.287907 5.641471 4.141669 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752981 3.991137 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243461 9.474304 4.990837 5.951740 18 C 2.538386 6.275023 8.760668 4.097471 5.467118 19 C 8.171588 11.458497 12.308210 7.974236 9.425900 20 C 3.975442 7.546960 9.488465 4.771021 6.242613 21 C 4.688198 8.631946 10.857589 6.108131 7.266962 22 C 6.059624 9.846564 11.669376 6.984869 8.201074 23 C 6.749036 10.107806 11.256594 6.767032 8.246080 24 C 6.283986 9.205566 9.944420 5.592137 7.362160 25 C 4.971895 7.896563 8.988464 4.458911 6.311339 26 C 5.204107 2.363733 3.615437 2.349629 2.869892 27 C 6.352218 3.613478 2.343370 2.640425 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930907 4.929592 30 C 6.833822 2.344127 3.602726 4.781191 4.368382 31 C 5.531201 1.355778 4.055056 3.669359 3.334896 32 H 8.283855 6.172148 6.164093 4.913743 3.115231 33 H 6.208937 2.657555 5.894052 4.682683 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451266 35 H 2.844880 2.359779 6.090105 3.348664 4.011368 36 H 2.442369 7.132753 10.547838 6.047862 6.851388 37 H 4.410474 8.649321 11.383069 6.625196 7.512053 38 H 6.753046 10.704999 12.721851 8.011633 9.059205 39 H 7.106784 9.642663 9.787610 5.758654 7.680060 40 H 4.915170 7.283340 7.967005 3.581827 5.776729 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889392 43 H 7.269885 2.557583 4.499277 5.745250 5.020589 44 H 3.696808 2.323796 6.411203 3.345480 2.051443 45 H 3.624935 3.890336 6.706618 2.569249 2.057722 46 H 4.223803 4.805380 5.409647 2.567366 5.213726 47 H 3.538350 4.576947 6.401334 3.903326 5.931490 48 H 4.648440 3.724851 4.678741 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688063 0.000000 9 N 9.806983 12.012255 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862984 0.000000 11 C 2.201372 1.318656 5.760549 11.720546 2.082946 12 C 2.440303 3.587315 3.289164 9.910100 3.468032 13 C 3.198326 4.419680 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463263 10.008185 5.715102 15 C 5.691050 6.889047 3.133085 10.287437 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189099 17 C 6.463448 8.097435 2.300813 7.744383 7.715952 18 C 5.740830 7.617393 1.376349 6.843739 7.045103 19 C 8.882429 11.095672 6.465061 1.159412 9.992827 20 C 6.220464 8.289008 2.455742 5.377784 7.515795 21 C 7.228921 9.254517 3.729601 4.819513 8.482123 22 C 7.971735 10.079764 4.867795 3.501346 9.180869 23 C 7.830746 10.036699 5.070826 2.586424 9.011690 24 C 6.910999 9.155708 4.228669 3.501574 8.108641 25 C 6.047382 8.245424 2.849238 4.820629 7.316338 26 C 3.621373 4.165715 4.409970 11.310402 4.258622 27 C 4.000787 4.543349 5.167453 11.524437 4.470031 28 C 4.963112 4.962412 6.510139 12.848775 5.124633 29 C 5.550506 5.068366 7.178638 13.908675 5.572933 30 C 5.280183 4.722968 6.658394 13.740033 5.398833 31 C 4.366491 4.258734 5.336327 12.503066 4.761988 32 H 2.094528 2.144695 6.882993 10.891819 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497293 5.417268 1.961385 8.143441 4.744552 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351018 8.954505 3.340553 7.705684 8.581935 37 H 7.624703 9.511771 4.075890 5.620154 8.857849 38 H 8.841300 10.899422 5.825717 3.483152 10.018274 39 H 7.088767 9.347419 4.861800 3.484095 8.221081 40 H 5.505146 7.690805 2.492032 5.632002 6.768443 41 H 3.954505 4.918842 4.919462 10.749419 4.542465 42 H 6.461870 5.754192 8.247112 14.916529 6.338720 43 H 6.035445 5.191747 7.413520 14.629840 6.057310 44 H 3.283754 3.899733 3.763645 10.633782 4.107080 45 H 2.618414 4.195357 2.695678 8.930908 3.814471 46 H 5.622656 7.074704 2.924631 9.531938 6.711132 47 H 6.651963 7.841418 3.442838 10.486319 7.718240 48 H 5.879926 6.795551 4.132809 11.228149 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892103 2.503811 1.499648 2.477763 17 C 7.054198 4.644497 4.772233 3.903890 4.682947 18 C 6.703038 4.263518 4.238403 3.656515 4.326018 19 C 10.730365 8.835969 8.881195 8.881431 9.192112 20 C 7.544415 5.242686 5.249833 4.912716 5.438189 21 C 8.531313 6.309963 6.508867 6.131031 6.725139 22 C 9.485416 7.381122 7.567845 7.321308 7.829418 23 C 9.563979 7.548633 7.585052 7.508320 7.869310 24 C 8.698357 6.686804 6.541426 6.558243 6.809031 25 C 7.652562 5.486637 5.287235 5.200078 5.508836 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022648 3.635847 2.525830 3.555055 3.567994 28 C 4.603164 4.771013 3.793503 4.696194 4.572109 29 C 4.614861 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702336 4.709074 5.898126 34 H 4.704611 2.636449 1.919521 2.479562 3.009412 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918817 5.584697 5.821976 4.936895 5.688624 37 H 8.707543 6.489456 6.815464 6.306810 7.009146 38 H 10.311725 8.253892 8.534803 8.253649 8.805297 39 H 9.001756 7.131051 6.870048 7.025359 7.144816 40 H 7.110081 4.979934 4.552456 4.566403 4.737539 41 H 4.531184 3.894718 2.722396 3.780377 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037391 43 H 4.437421 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183628 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722787 10.258273 6.734838 27 C 4.828128 7.187929 6.530311 10.534411 7.363122 28 C 6.071582 8.466921 7.874918 11.877291 8.739321 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682327 9.047119 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059182 8.501271 7.732626 10.104563 8.038570 33 H 5.474151 7.182675 7.017650 11.440440 8.010797 34 H 2.470418 4.214241 3.203596 7.088303 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032632 2.677026 4.580287 2.144395 41 H 4.847977 7.102670 6.268740 9.801497 6.920576 42 H 7.580111 9.971401 9.579873 13.921217 10.586377 43 H 6.474587 8.684626 8.601608 13.555102 9.809004 44 H 3.044624 4.662550 4.599610 9.535442 5.744034 45 H 2.631742 3.929815 3.455186 7.854357 4.314528 46 H 2.745161 4.782415 4.140492 8.473123 5.014409 47 H 2.699095 4.526518 4.395806 9.382203 5.560865 48 H 3.427877 5.713623 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015537 9.053885 8.999617 7.885108 6.674505 27 C 8.706673 9.619017 9.369451 8.139130 7.046840 28 C 10.083659 11.000502 10.733000 9.484336 8.412931 29 C 10.820405 11.834001 11.694284 10.505177 9.356477 30 C 10.279621 11.387074 11.407704 10.316567 9.085729 31 C 8.923631 10.050471 10.126519 9.085022 7.826041 32 H 8.965789 9.529473 9.243808 8.345786 7.704970 33 H 8.978212 10.028554 10.214762 9.380430 8.252675 34 H 5.149291 6.027665 5.844188 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909849 4.235146 5.267313 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087142 8.705443 7.418703 6.423838 42 H 11.894966 12.899901 12.734419 11.525903 10.396918 43 H 10.990487 12.148152 12.253550 11.212375 9.951700 44 H 6.707957 7.877703 8.206672 7.445560 6.197728 45 H 5.310454 6.355983 6.568145 5.796719 4.630948 46 H 6.362748 7.338475 7.212629 6.061713 4.842007 47 H 6.749230 7.894676 8.044722 7.085100 5.784523 48 H 7.780708 8.868335 8.852751 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138754 5.137772 5.713055 6.259835 6.255396 33 H 3.393769 4.307308 4.736937 4.448325 3.557870 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326230 9.154250 10.513606 11.135736 10.472753 38 H 10.034503 10.646464 12.028857 12.830295 12.335228 39 H 8.101119 8.172883 9.469775 10.584754 10.536189 40 H 5.845705 6.097756 7.445959 8.444785 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360045 3.611746 4.716639 5.485266 5.324354 47 H 3.995959 4.611082 5.522628 5.913002 5.448145 48 H 2.664146 3.038889 3.795302 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717761 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388157 5.246161 0.000000 35 H 2.804243 7.004627 4.399275 3.488797 0.000000 36 H 7.763644 9.348678 8.016756 5.250613 5.199770 37 H 9.098676 9.414586 9.050765 5.696835 6.828815 38 H 10.984078 10.350775 10.832927 7.057669 8.936625 39 H 9.377400 8.350084 9.752921 4.963972 8.038073 40 H 7.067315 7.169745 7.724748 2.691103 5.585018 41 H 3.358320 5.064700 5.006582 3.154339 4.414026 42 H 3.376735 6.943433 5.222092 6.904325 5.947149 43 H 2.129379 6.934127 3.784988 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533713 2.451206 45 H 4.131001 4.682232 3.705234 2.395415 3.255553 46 H 4.353279 7.438486 6.391899 2.552955 3.054030 47 H 4.500953 8.579710 6.691631 3.837350 2.508586 48 H 3.199575 7.595334 5.774867 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304011 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844813 10.138287 7.348483 5.422757 42 H 10.993711 12.213741 13.900968 11.566769 9.466303 43 H 9.610302 11.099054 13.062628 11.485751 9.182464 44 H 5.522566 6.719423 8.685128 7.983173 5.777242 45 H 4.826438 5.503061 7.206558 6.318537 4.272298 46 H 5.800035 6.802178 8.358541 6.287299 3.970799 47 H 5.429692 6.936656 8.818352 7.499711 5.133037 48 H 6.718213 8.072420 9.857030 7.990503 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371531 6.436934 6.187933 4.651631 4.331887 47 H 4.720233 6.816445 6.074745 4.766735 4.906387 48 H 3.315816 5.104016 4.705301 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469884426 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071364193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 3261. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 3261. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3135 1777. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000101 0.000005704 0.000002178 2 9 0.000002890 0.000004301 0.000002012 3 9 -0.000002731 -0.000002425 -0.000001281 4 8 -0.000001079 -0.000001345 -0.000000640 5 7 0.000004741 -0.000001111 0.000000012 6 7 0.000004708 -0.000003756 -0.000000829 7 7 0.000007235 -0.000003053 -0.000000331 8 7 -0.000001488 0.000001249 0.000000363 9 7 -0.000003603 -0.000007489 -0.000003283 10 6 0.000006262 -0.000004832 -0.000000995 11 6 0.000006401 -0.000000911 0.000000407 12 6 0.000003101 0.000000522 0.000000610 13 6 0.000000267 0.000000815 0.000000309 14 6 -0.000001121 0.000003170 0.000001090 15 6 -0.000004038 0.000003370 0.000000800 16 6 -0.000000919 0.000003187 0.000001089 17 6 -0.000000162 0.000004006 0.000001517 18 6 -0.000001091 0.000001687 0.000000585 19 6 -0.000003292 -0.000005838 -0.000002751 20 6 -0.000001657 -0.000000217 -0.000000328 21 6 -0.000000824 -0.000000043 -0.000000147 22 6 -0.000001362 -0.000001882 -0.000000897 23 6 -0.000002684 -0.000003985 -0.000001851 24 6 -0.000003447 -0.000004226 -0.000002031 25 6 -0.000002940 -0.000002362 -0.000001222 26 6 0.000000174 0.000000858 0.000000324 27 6 -0.000001302 -0.000000838 -0.000000459 28 6 -0.000001381 -0.000000733 -0.000000423 29 6 -0.000000053 0.000001019 0.000000377 30 6 0.000001355 0.000002746 0.000001237 31 6 0.000001487 0.000002585 0.000001197 32 1 0.000006615 -0.000006691 -0.000001779 33 1 0.000006918 0.000000868 0.000001203 34 1 -0.000001320 -0.000001178 -0.000000619 35 1 -0.000000125 0.000004761 0.000001827 36 1 0.000000115 0.000004858 0.000001893 37 1 0.000000154 0.000001572 0.000000631 38 1 -0.000000782 -0.000001701 -0.000000772 39 1 -0.000004450 -0.000005846 -0.000002794 40 1 -0.000003512 -0.000002532 -0.000001407 41 1 -0.000002304 -0.000002257 -0.000001162 42 1 -0.000000188 0.000001056 0.000000383 43 1 0.000002416 0.000004165 0.000001895 44 1 0.000004093 0.000002340 0.000001404 45 1 0.000003139 0.000000083 0.000000409 46 1 -0.000005066 0.000001777 0.000000064 47 1 -0.000005004 0.000005045 0.000001339 48 1 -0.000004245 0.000003505 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000022 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= -7.28D-11 DEPred=-4.26D-11 R= 1.71D+00 Trust test= 1.71D+00 RLast= 8.31D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.17354152D-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= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001069 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 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0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.584892D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103210 6.706967 2 9 0 -1.697974 11.030847 3.033311 3 9 0 2.321158 9.169688 -0.074232 4 8 0 1.177313 8.315309 4.492345 5 7 0 1.079634 11.286673 4.980770 6 7 0 2.365438 11.070333 5.325507 7 7 0 2.158558 13.025070 4.211880 8 7 0 -0.480506 7.326292 6.511771 9 7 0 3.577034 4.014987 12.028588 10 6 0 2.968289 12.140104 4.844116 11 6 0 0.977240 12.448366 4.315571 12 6 0 0.046909 10.313802 5.240855 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258126 8.319254 4.395879 15 6 0 -1.262491 7.089576 3.487095 16 6 0 -1.427895 7.895379 5.824323 17 6 0 -2.170516 7.374885 8.072300 18 6 0 -0.877199 7.027848 7.795477 19 6 0 2.820718 4.525136 11.313067 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209348 6.270771 10.078600 22 6 0 0.686384 5.659860 10.934078 23 6 0 1.889801 5.153190 10.432555 24 6 0 2.181339 5.264792 9.070373 25 6 0 1.275681 5.875446 8.223207 26 6 0 0.192758 9.629654 2.811896 27 6 0 1.221341 9.171609 1.995014 28 6 0 1.317713 9.627945 0.693634 29 6 0 0.424071 10.533390 0.153382 30 6 0 -0.604298 11.000353 0.960180 31 6 0 -0.697942 10.542406 2.259039 32 1 0 4.028983 12.289463 4.960285 33 1 0 0.037472 12.824265 3.946804 34 1 0 0.991859 7.854068 5.328292 35 1 0 -2.085132 8.975071 4.125304 36 1 0 -2.727342 7.232265 8.982032 37 1 0 -1.127534 6.672592 10.482527 38 1 0 0.464524 5.577990 11.988022 39 1 0 3.110627 4.872224 8.683962 40 1 0 1.494860 5.956621 7.169159 41 1 0 1.937684 8.464729 2.381707 42 1 0 0.534562 10.864830 -0.868151 43 1 0 -1.328845 11.713568 0.596332 44 1 0 -0.907564 10.831515 5.209443 45 1 0 0.199134 9.921038 6.243299 46 1 0 -0.412069 6.452168 3.721671 47 1 0 -2.178019 6.518108 3.627607 48 1 0 -1.197654 7.387400 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849523 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382582 3.401933 5.619257 3.012823 0.000000 6 N 6.201951 4.665515 5.724648 3.113833 1.348680 7 N 7.487672 4.498754 5.767249 4.819061 2.185702 8 N 2.551101 5.225480 7.390729 2.793672 4.523563 9 N 9.328373 12.568334 13.214630 9.002578 10.430061 10 C 7.364358 5.126741 5.782067 4.237971 2.077026 11 C 6.296992 3.287905 5.641473 4.141670 1.342573 12 C 3.966819 2.903794 5.893332 2.414965 1.442444 13 C 3.993444 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752986 3.991137 5.463740 2.909569 5.033114 16 C 1.731165 4.206405 7.104380 2.955946 4.301181 17 C 1.711870 6.243457 9.474304 4.990835 5.951733 18 C 2.538386 6.275022 8.760668 4.097470 5.467117 19 C 8.171588 11.458500 12.308209 7.974237 9.425909 20 C 3.975442 7.546960 9.488465 4.771020 6.242615 21 C 4.688199 8.631942 10.857586 6.108126 7.266954 22 C 6.059624 9.846561 11.669373 6.984865 8.201070 23 C 6.749035 10.107808 11.256594 6.767033 8.246087 24 C 6.283985 9.205572 9.944424 5.592143 7.362177 25 C 4.971894 7.896568 8.988467 4.458917 6.311356 26 C 5.204104 2.363733 3.615437 2.349629 2.869892 27 C 6.352217 3.613478 2.343370 2.640426 3.661736 28 C 7.503054 4.066521 1.344068 4.021558 4.602998 29 C 7.740918 3.611721 2.347430 4.930908 4.929591 30 C 6.833819 2.344127 3.602726 4.781191 4.368381 31 C 5.531197 1.355778 4.055056 3.669359 3.334895 32 H 8.283846 6.172145 6.164092 4.913745 3.115231 33 H 6.208924 2.657553 5.894055 4.682684 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451268 35 H 2.844879 2.359778 6.090104 3.348664 4.011368 36 H 2.442370 7.132748 10.547837 6.047859 6.851379 37 H 4.410475 8.649312 11.383063 6.625188 7.512035 38 H 6.753046 10.704994 12.721846 8.011627 9.059195 39 H 7.106784 9.642673 9.787617 5.758663 7.680086 40 H 4.915169 7.283350 7.967013 3.581840 5.776756 41 H 6.501282 4.497505 2.583729 2.248396 3.931252 42 H 8.764865 4.498131 2.587612 5.970603 5.889391 43 H 7.269881 2.557583 4.499277 5.745250 5.020588 44 H 3.696796 2.323797 6.411204 3.345479 2.051442 45 H 3.624926 3.890336 6.706617 2.569248 2.057722 46 H 4.223807 4.805381 5.409651 2.567366 5.213727 47 H 3.538359 4.576947 6.401335 3.903327 5.931490 48 H 4.648445 3.724853 4.678742 3.271834 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688066 0.000000 9 N 9.806996 12.012269 7.606816 0.000000 10 C 1.318931 1.355931 6.152077 10.862999 0.000000 11 C 2.201372 1.318656 5.760552 11.720557 2.082946 12 C 2.440303 3.587314 3.289166 9.910105 3.468032 13 C 3.198326 4.419680 2.953898 9.960680 4.224034 14 C 4.643582 5.818272 2.463263 10.008184 5.715102 15 C 5.691050 6.889048 3.133082 10.287430 6.726726 16 C 4.971772 6.463462 1.301534 8.865646 6.189098 17 C 6.463442 8.097427 2.300813 7.744383 7.715945 18 C 5.740830 7.617392 1.376348 6.843738 7.045103 19 C 8.882441 11.095684 6.465060 1.159412 9.992840 20 C 6.220468 8.289011 2.455742 5.377784 7.515799 21 C 7.228914 9.254508 3.729600 4.819513 8.482115 22 C 7.971731 10.079760 4.867795 3.501345 9.180866 23 C 7.830756 10.036708 5.070825 2.586424 9.011701 24 C 6.911021 9.155729 4.228669 3.501574 8.108665 25 C 6.047402 8.245443 2.849238 4.820629 7.316360 26 C 3.621372 4.165714 4.409971 11.310404 4.258621 27 C 4.000786 4.543350 5.167453 11.524437 4.470030 28 C 4.963110 4.962412 6.510140 12.848775 5.124632 29 C 5.550504 5.068365 7.178638 13.908676 5.572931 30 C 5.280181 4.722966 6.658395 13.740035 5.398831 31 C 4.366489 4.258732 5.336328 12.503068 4.761986 32 H 2.094528 2.144695 6.882998 10.891837 1.077439 33 H 3.224364 2.146997 6.088930 12.467844 3.140531 34 H 3.497297 5.417271 1.961385 8.143442 4.744556 35 H 5.063416 5.866762 3.314894 10.914416 6.005930 36 H 7.351009 8.954494 3.340553 7.705683 8.581926 37 H 7.624685 9.511750 4.075888 5.620154 8.857829 38 H 8.841290 10.899410 5.825716 3.483151 10.018263 39 H 7.088800 9.347452 4.861801 3.484095 8.221117 40 H 5.505179 7.690836 2.492033 5.632002 6.768477 41 H 3.954504 4.918844 4.919463 10.749419 4.542465 42 H 6.461868 5.754191 8.247113 14.916530 6.338718 43 H 6.035443 5.191744 7.413521 14.629842 6.057306 44 H 3.283754 3.899733 3.763645 10.633787 4.107080 45 H 2.618414 4.195357 2.695681 8.930914 3.814471 46 H 5.622657 7.074706 2.924626 9.531929 6.711134 47 H 6.651963 7.841418 3.442835 10.486312 7.718240 48 H 5.879926 6.795552 4.132806 11.228142 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503811 1.499647 2.477764 17 C 7.054189 4.644490 4.772230 3.903890 4.682949 18 C 6.703036 4.263516 4.238402 3.656515 4.326017 19 C 10.730374 8.835974 8.881196 8.881430 9.192106 20 C 7.544416 5.242687 5.249833 4.912716 5.438186 21 C 8.531304 6.309956 6.508863 6.131030 6.725139 22 C 9.485411 7.381117 7.567842 7.321307 7.829417 23 C 9.563987 7.548637 7.585053 7.508319 7.869304 24 C 8.698374 6.686815 6.541432 6.558242 6.809023 25 C 7.652578 5.486648 5.287241 5.200078 5.508828 26 C 3.289618 2.527682 1.516853 2.516190 3.004270 27 C 4.022649 3.635846 2.525830 3.555055 3.567995 28 C 4.603165 4.771013 3.793503 4.696194 4.572110 29 C 4.614862 5.106158 4.334260 5.072570 5.081140 30 C 3.982041 4.384017 3.832055 4.406792 4.702414 31 C 3.266227 3.081929 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702337 4.709073 5.898126 34 H 4.704613 2.636450 1.919521 2.479561 3.009410 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918806 5.584688 5.821973 4.936895 5.688627 37 H 8.707524 6.489442 6.815456 6.306808 7.009148 38 H 10.311714 8.253883 8.534798 8.253647 8.805296 39 H 9.001784 7.131068 6.870057 7.025360 7.144806 40 H 7.110108 4.979954 4.552467 4.566404 4.737528 41 H 4.531186 3.894718 2.722396 3.780377 3.654319 42 H 5.438246 6.153161 5.413612 6.115856 6.037392 43 H 4.437420 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183630 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258275 6.734838 27 C 4.828128 7.187928 6.530311 10.534412 7.363122 28 C 6.071583 8.466920 7.874917 11.877292 8.739321 29 C 6.522917 8.911638 8.507864 12.898899 9.517923 30 C 5.829156 8.135067 7.910535 12.682329 9.047119 31 C 4.500092 6.782010 6.560213 11.426458 7.714712 32 H 7.059182 8.501264 7.732627 10.104579 8.038575 33 H 5.474148 7.182665 7.017646 11.440448 8.010797 34 H 2.470418 4.214239 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677025 4.580287 2.144395 41 H 4.847977 7.102669 6.268740 9.801497 6.920576 42 H 7.580111 9.971400 9.579872 13.921218 10.586377 43 H 6.474586 8.684623 8.601607 13.555104 9.809004 44 H 3.044621 4.662541 4.599606 9.535446 5.744034 45 H 2.631741 3.929807 3.455184 7.854363 4.314530 46 H 2.745160 4.782417 4.140490 8.473114 5.014404 47 H 2.699096 4.526523 4.395806 9.382196 5.560863 48 H 3.427877 5.713626 5.374978 10.150545 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015533 9.053882 8.999618 7.885113 6.674510 27 C 8.706669 9.619013 9.369451 8.139134 7.046845 28 C 10.083656 11.000498 10.733000 9.484340 8.412935 29 C 10.820401 11.833998 11.694285 10.505181 9.356481 30 C 10.279616 11.387070 11.407705 10.316572 9.085734 31 C 8.923626 10.050468 10.126520 9.085028 7.826046 32 H 8.965781 9.529470 9.243820 8.345813 7.704994 33 H 8.978203 10.028548 10.214768 9.380445 8.252688 34 H 5.149287 6.027661 5.844189 4.703443 3.517958 35 H 6.802465 8.064201 8.377845 7.511501 6.139670 36 H 2.909850 4.235147 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286456 9.087139 8.705443 7.418707 6.423842 42 H 11.894962 12.899898 12.734420 11.525908 10.396922 43 H 10.990483 12.148149 12.253551 11.212380 9.951705 44 H 6.707949 7.877698 8.206675 7.445569 6.197737 45 H 5.310446 6.355978 6.568150 5.796732 4.630961 46 H 6.362747 7.338472 7.212622 6.061703 4.841997 47 H 6.749233 7.894676 8.044717 7.085090 5.784513 48 H 7.780707 8.868332 8.852745 7.736716 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137771 5.713053 6.259833 6.255393 33 H 3.393770 4.307311 4.736939 4.448327 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234987 8.256608 9.528866 9.938505 9.113502 37 H 8.326222 9.154243 10.513599 11.135729 10.472745 38 H 10.034497 10.646459 12.028852 12.830289 12.335223 39 H 8.101128 8.172891 9.469782 10.584762 10.536198 40 H 5.845715 6.097765 7.445967 8.444793 8.270255 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360048 3.611749 4.716642 5.485270 5.324357 47 H 3.995959 4.611083 5.522629 5.913003 5.448146 48 H 2.664147 3.038889 3.795302 4.214922 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388161 5.246163 0.000000 35 H 2.804243 7.004626 4.399273 3.488797 0.000000 36 H 7.763641 9.348669 8.016744 5.250611 5.199770 37 H 9.098668 9.414566 9.050746 5.696828 6.828813 38 H 10.984073 10.350764 10.832916 7.057664 8.936624 39 H 9.377409 8.350125 9.752944 4.963980 8.038074 40 H 7.067325 7.169783 7.724771 2.691116 5.585019 41 H 3.358320 5.064700 5.006584 3.154339 4.414026 42 H 3.376735 6.943430 5.222094 6.904325 5.947149 43 H 2.129379 6.934123 3.784988 6.532446 4.530450 44 H 2.971937 5.153366 2.541339 3.533713 2.451206 45 H 4.131001 4.682232 3.705233 2.395416 3.255554 46 H 4.353281 7.438489 6.391900 2.552953 3.054030 47 H 4.500953 8.579711 6.691630 3.837349 2.508585 48 H 3.199577 7.595334 5.774868 3.652633 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263649 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844806 10.138282 7.348491 5.422767 42 H 10.993709 12.213734 13.900963 11.566776 9.466311 43 H 9.610298 11.099046 13.062622 11.485759 9.182472 44 H 5.522555 6.719408 8.685119 7.983188 5.777258 45 H 4.826429 5.503045 7.206549 6.318556 4.272320 46 H 5.800038 6.802180 8.358539 6.287285 3.970783 47 H 5.429700 6.936664 8.818356 7.499696 5.133020 48 H 6.718217 8.072421 9.857029 7.990493 5.625091 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371534 6.436937 6.187936 4.651630 4.331886 47 H 4.720234 6.816446 6.074746 4.766734 4.906387 48 H 3.315815 5.104017 4.705303 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470603325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072083066 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2724 402. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 221. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3053 760. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000059 0.000005686 0.000002215 2 9 0.000002903 0.000004284 0.000002016 3 9 -0.000002751 -0.000002423 -0.000001261 4 8 -0.000001046 -0.000001349 -0.000000674 5 7 0.000004726 -0.000001304 0.000000167 6 7 0.000004515 -0.000003688 -0.000000954 7 7 0.000007486 -0.000002998 -0.000000301 8 7 -0.000001465 0.000001295 0.000000307 9 7 -0.000003595 -0.000007475 -0.000003282 10 6 0.000006237 -0.000004716 -0.000001038 11 6 0.000006454 -0.000001067 0.000000440 12 6 0.000003187 0.000000639 0.000000621 13 6 0.000000204 0.000000774 0.000000352 14 6 -0.000001115 0.000003201 0.000001058 15 6 -0.000004050 0.000003373 0.000000802 16 6 -0.000000826 0.000003140 0.000001168 17 6 -0.000000282 0.000004011 0.000001536 18 6 -0.000001082 0.000001743 0.000000451 19 6 -0.000003401 -0.000005780 -0.000002843 20 6 -0.000001630 -0.000000245 -0.000000319 21 6 -0.000000874 -0.000000062 -0.000000056 22 6 -0.000001285 -0.000001953 -0.000000919 23 6 -0.000002591 -0.000004034 -0.000001810 24 6 -0.000003441 -0.000004214 -0.000001905 25 6 -0.000002878 -0.000002358 -0.000001269 26 6 0.000000158 0.000000842 0.000000371 27 6 -0.000001270 -0.000000865 -0.000000483 28 6 -0.000001351 -0.000000728 -0.000000489 29 6 -0.000000068 0.000001017 0.000000402 30 6 0.000001362 0.000002746 0.000001232 31 6 0.000001426 0.000002650 0.000001173 32 1 0.000006585 -0.000006698 -0.000001789 33 1 0.000006834 0.000000918 0.000001165 34 1 -0.000001333 -0.000001191 -0.000000604 35 1 -0.000000120 0.000004768 0.000001817 36 1 0.000000108 0.000004856 0.000001885 37 1 0.000000136 0.000001545 0.000000618 38 1 -0.000000809 -0.000001717 -0.000000781 39 1 -0.000004452 -0.000005806 -0.000002800 40 1 -0.000003513 -0.000002499 -0.000001406 41 1 -0.000002293 -0.000002276 -0.000001152 42 1 -0.000000185 0.000001053 0.000000386 43 1 0.000002431 0.000004159 0.000001902 44 1 0.000004077 0.000002347 0.000001404 45 1 0.000003119 0.000000070 0.000000401 46 1 -0.000005053 0.000001772 0.000000068 47 1 -0.000005004 0.000005047 0.000001341 48 1 -0.000004247 0.000003512 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002795 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 0.000000044 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= -2.18D-11 DEPred=-1.58D-12 R= 1.38D+01 Trust test= 1.38D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-4.66641059D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15095 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34747 0.00000 0.00000 0.00000 0.00000 -1.34746 D15 2.79713 0.00000 0.00000 0.00000 0.00000 2.79713 D16 0.75015 -0.00000 0.00000 0.00000 0.00000 0.75015 D17 1.70791 -0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 0.00000 0.00000 -0.43068 D19 -2.47766 -0.00000 0.00000 0.00000 0.00000 -2.47766 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13869 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 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3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000042 0.000004 NO Predicted change in Energy=-2.231719D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103176 6.706958 2 9 0 -1.697965 11.030863 3.033324 3 9 0 2.321131 9.169672 -0.074246 4 8 0 1.177306 8.315298 4.492336 5 7 0 1.079658 11.286660 4.980767 6 7 0 2.365460 11.070304 5.325497 7 7 0 2.158597 13.025046 4.211874 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577048 4.015032 12.028605 10 6 0 2.968321 12.140071 4.844104 11 6 0 0.977272 12.448354 4.315571 12 6 0 0.046923 10.313800 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258133 8.319264 4.395883 15 6 0 -1.262515 7.089590 3.487092 16 6 0 -1.427900 7.895381 5.824325 17 6 0 -2.170532 7.374850 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820728 4.525172 11.313081 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209382 6.270714 10.078590 22 6 0 0.686354 5.659814 10.934072 23 6 0 1.889807 5.153214 10.432564 24 6 0 2.181375 5.264873 9.070394 25 6 0 1.275713 5.875515 8.223224 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221327 9.171601 1.995007 28 6 0 1.317695 9.627937 0.693626 29 6 0 0.424058 10.533391 0.153381 30 6 0 -0.604302 11.000363 0.960185 31 6 0 -0.697942 10.542415 2.259045 32 1 0 4.029018 12.289416 4.960268 33 1 0 0.037508 12.824266 3.946809 34 1 0 0.991856 7.854063 5.328287 35 1 0 -2.085136 8.975089 4.125316 36 1 0 -2.727364 7.232214 8.982015 37 1 0 -1.127597 6.672478 10.482507 38 1 0 0.464469 5.577898 11.988007 39 1 0 3.110691 4.872359 8.683995 40 1 0 1.494917 5.956734 7.169185 41 1 0 1.937665 8.464713 2.381694 42 1 0 0.534546 10.864832 -0.868152 43 1 0 -1.328844 11.713585 0.596343 44 1 0 -0.907544 10.831523 5.209449 45 1 0 0.199148 9.921033 6.243299 46 1 0 -0.412094 6.452176 3.721656 47 1 0 -2.178045 6.518126 3.627611 48 1 0 -1.197687 7.387419 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382621 3.401934 5.619257 3.012821 0.000000 6 N 6.201988 4.665516 5.724647 3.113829 1.348680 7 N 7.487715 4.498757 5.767248 4.819058 2.185702 8 N 2.551101 5.225476 7.390729 2.793670 4.523552 9 N 9.328374 12.568323 13.214637 9.002578 10.430031 10 C 7.364398 5.126743 5.782067 4.237967 2.077026 11 C 6.297035 3.287907 5.641472 4.141668 1.342573 12 C 3.966856 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789333 2.437351 3.822668 15 C 3.752965 3.991135 5.463734 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301186 17 C 1.711870 6.243471 9.474305 4.990844 5.951765 18 C 2.538386 6.275025 8.760670 4.097475 5.467124 19 C 8.171589 11.458490 12.308217 7.974237 9.425882 20 C 3.975443 7.546958 9.488469 4.771024 6.242611 21 C 4.688198 8.631957 10.857603 6.108147 7.266990 22 C 6.059624 9.846572 11.669390 6.984883 8.201093 23 C 6.749036 10.107801 11.256600 6.767034 8.246066 24 C 6.283988 9.205549 9.944417 5.592125 7.362115 25 C 4.971897 7.896546 8.988458 4.458896 6.311296 26 C 5.204114 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929592 30 C 6.833829 2.344127 3.602726 4.781191 4.368382 31 C 5.531211 1.355778 4.055056 3.669358 3.334896 32 H 8.283884 6.172147 6.164091 4.913740 3.115231 33 H 6.208969 2.657558 5.894054 4.682684 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451261 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442368 7.132765 10.547839 6.047870 6.851418 37 H 4.410473 8.649346 11.383090 6.625223 7.512110 38 H 6.753044 10.705014 12.721871 8.011653 9.059240 39 H 7.106786 9.642636 9.787599 5.758630 7.679990 40 H 4.915175 7.283312 7.966988 3.581791 5.776654 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889392 43 H 7.269894 2.557584 4.499277 5.745250 5.020590 44 H 3.696840 2.323795 6.411203 3.345480 2.051442 45 H 3.624965 3.890335 6.706618 2.569251 2.057722 46 H 4.223790 4.805376 5.409637 2.567364 5.213724 47 H 3.538322 4.576948 6.401330 3.903326 5.931490 48 H 4.648424 3.724847 4.678739 3.271840 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688055 0.000000 9 N 9.806960 12.012228 7.606818 0.000000 10 C 1.318931 1.355931 6.152064 10.862957 0.000000 11 C 2.201372 1.318656 5.760541 11.720523 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198324 4.419679 2.953894 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133095 10.287455 6.726724 16 C 4.971775 6.463468 1.301534 8.865647 6.189102 17 C 6.463473 8.097461 2.300813 7.744384 7.715978 18 C 5.740836 7.617400 1.376349 6.843739 7.045110 19 C 8.882409 11.095649 6.465062 1.159412 9.992804 20 C 6.220462 8.289005 2.455742 5.377784 7.515793 21 C 7.228954 9.254549 3.729603 4.819513 8.482157 22 C 7.971758 10.079786 4.867798 3.501345 9.180894 23 C 7.830731 10.036682 5.070827 2.586423 9.011673 24 C 6.910946 9.155654 4.228669 3.501574 8.108584 25 C 6.047331 8.245374 2.849237 4.820629 7.316285 26 C 3.621371 4.165714 4.409968 11.310401 4.258621 27 C 4.000785 4.543349 5.167452 11.524440 4.470029 28 C 4.963109 4.962412 6.510139 12.848779 5.124631 29 C 5.550504 5.068366 7.178637 13.908676 5.572933 30 C 5.280182 4.722968 6.658393 13.740031 5.398833 31 C 4.366489 4.258734 5.336325 12.503062 4.761987 32 H 2.094528 2.144695 6.882984 10.891790 1.077439 33 H 3.224364 2.146996 6.088922 12.467813 3.140531 34 H 3.497285 5.417262 1.961384 8.143442 4.744545 35 H 5.063415 5.866763 3.314893 10.914415 6.005930 36 H 7.351049 8.954538 3.340553 7.705684 8.581969 37 H 7.624768 9.511836 4.075895 5.620153 8.857917 38 H 8.841343 10.899465 5.825720 3.483151 10.018320 39 H 7.088682 9.347334 4.861799 3.484095 8.220989 40 H 5.505055 7.690721 2.492029 5.632001 6.768351 41 H 3.954502 4.918842 4.919462 10.749424 4.542463 42 H 6.461869 5.754192 8.247112 14.916531 6.338720 43 H 6.035444 5.191747 7.413519 14.629836 6.057309 44 H 3.283754 3.899733 3.763639 10.633767 4.107080 45 H 2.618414 4.195357 2.695668 8.930891 3.814472 46 H 5.622652 7.074700 2.924645 9.531963 6.711128 47 H 6.651961 7.841418 3.442847 10.486337 7.718238 48 H 5.879925 6.795551 4.132818 11.228169 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054223 4.644518 4.772241 3.903889 4.682937 18 C 6.703045 4.263523 4.238406 3.656517 4.326020 19 C 10.730345 8.835956 8.881192 8.881434 9.192128 20 C 7.544412 5.242685 5.249834 4.912718 5.438197 21 C 8.531341 6.309985 6.508881 6.131035 6.725139 22 C 9.485435 7.381136 7.567856 7.321313 7.829423 23 C 9.563964 7.548623 7.585050 7.508323 7.869325 24 C 8.698311 6.686771 6.541412 6.558244 6.809055 25 C 7.652518 5.486603 5.287219 5.200079 5.508859 26 C 3.289618 2.527682 1.516853 2.516189 3.004267 27 C 4.022648 3.635847 2.525830 3.555053 3.567990 28 C 4.603164 4.771013 3.793503 4.696192 4.572104 29 C 4.614862 5.106158 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702408 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824374 3.702338 4.709076 5.898127 34 H 4.704606 2.636446 1.919520 2.479564 3.009419 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918848 5.584721 5.821986 4.936894 5.688612 37 H 8.707602 6.489501 6.815490 6.306817 7.009138 38 H 10.311761 8.253918 8.534820 8.253653 8.805297 39 H 9.001684 7.131000 6.870023 7.025360 7.144847 40 H 7.110008 4.979876 4.552423 4.566403 4.737574 41 H 4.531184 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037386 43 H 4.437422 5.042186 4.676268 5.095382 5.453637 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183625 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818361 4.236235 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258272 6.734839 27 C 4.828127 7.187933 6.530313 10.534414 7.363125 28 C 6.071582 8.466924 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517925 30 C 5.829158 8.135075 7.910538 12.682325 9.047120 31 C 4.500094 6.782020 6.560216 11.426453 7.714713 32 H 7.059184 8.501297 7.732633 10.104538 8.038568 33 H 5.474156 7.182699 7.017656 11.440421 8.010795 34 H 2.470420 4.214248 3.203601 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155807 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157530 5.876049 4.619403 2.667716 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801503 6.920580 42 H 7.580110 9.971405 9.579875 13.921219 10.586379 43 H 6.474588 8.684632 8.601610 13.555099 9.809004 44 H 3.044630 4.662573 4.599615 9.535429 5.744033 45 H 2.631746 3.929839 3.455193 7.854342 4.314526 46 H 2.745162 4.782409 4.140498 8.473147 5.014423 47 H 2.699092 4.526499 4.395803 9.382220 5.560870 48 H 3.427876 5.713615 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015551 9.053896 8.999617 7.885096 6.674492 27 C 8.706686 9.619029 9.369454 8.139122 7.046831 28 C 10.083673 11.000514 10.733004 9.484329 8.412923 29 C 10.820417 11.834012 11.694286 10.505168 9.356467 30 C 10.279633 11.387084 11.407703 10.316556 9.085717 31 C 8.923643 10.050481 10.126517 9.085009 7.826027 32 H 8.965825 9.529499 9.243789 8.345724 7.704914 33 H 8.978237 10.028570 10.214748 9.380389 8.252637 34 H 5.149306 6.027677 5.844190 4.703427 3.517938 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705448 7.418697 6.423830 42 H 11.894978 12.899913 12.734422 11.525896 10.396909 43 H 10.990498 12.148161 12.253548 11.212362 9.951688 44 H 6.707976 7.877715 8.206662 7.445529 6.197698 45 H 5.310479 6.355998 6.568133 5.796681 4.630908 46 H 6.362753 7.338485 7.212651 6.061746 4.842039 47 H 6.749221 7.894672 8.044737 7.085130 5.784552 48 H 7.780711 8.868342 8.852768 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138752 5.137769 5.713053 6.259834 6.255395 33 H 3.393771 4.307311 4.736939 4.448328 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256613 9.528871 9.938511 9.113511 37 H 8.326254 9.154273 10.513628 11.135759 10.472776 38 H 10.034520 10.646483 12.028876 12.830312 12.335244 39 H 8.101097 8.172866 9.469760 10.584736 10.536168 40 H 5.845678 6.097732 7.445939 8.444764 8.270223 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360040 3.611738 4.716629 5.485257 5.324347 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664146 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717759 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416208 5.388149 5.246158 0.000000 35 H 2.804244 7.004626 4.399278 3.488798 0.000000 36 H 7.763653 9.348713 8.016786 5.250621 5.199769 37 H 9.098700 9.414658 9.050818 5.696859 6.828820 38 H 10.984095 10.350826 10.832960 7.057687 8.936627 39 H 9.377377 8.349982 9.752857 4.963950 8.038070 40 H 7.067289 7.169648 7.724684 2.691066 5.585014 41 H 3.358320 5.064697 5.006584 3.154339 4.414026 42 H 3.376735 6.943432 5.222095 6.904326 5.947149 43 H 2.129379 6.934126 3.784990 6.532446 4.530451 44 H 2.971935 5.153367 2.541340 3.533710 2.451207 45 H 4.131001 4.682233 3.705233 2.395411 3.255552 46 H 4.353274 7.438481 6.391898 2.552963 3.054030 47 H 4.500953 8.579708 6.691633 3.837355 2.508587 48 H 3.199572 7.595333 5.774868 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844835 10.138307 7.348469 5.422735 42 H 10.993714 12.213763 13.900986 11.566752 9.466283 43 H 9.610309 11.099077 13.062643 11.485728 9.182441 44 H 5.522592 6.719466 8.685151 7.983127 5.777193 45 H 4.826467 5.503112 7.206587 6.318480 4.272230 46 H 5.800027 6.802175 8.358546 6.287340 3.970845 47 H 5.429670 6.936632 8.818341 7.499753 5.133084 48 H 6.718201 8.072415 9.857033 7.990535 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436924 6.187926 4.651631 4.331889 47 H 4.720231 6.816442 6.074744 4.766736 4.906388 48 H 3.315818 5.104011 4.705295 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467796360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069276175 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1101. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1460. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000178 0.000005681 0.000002213 2 9 0.000002889 0.000004333 0.000001999 3 9 -0.000002750 -0.000002407 -0.000001274 4 8 -0.000001149 -0.000001317 -0.000000555 5 7 0.000004825 -0.000001342 -0.000000058 6 7 0.000004649 -0.000003646 -0.000000711 7 7 0.000007391 -0.000003180 -0.000000333 8 7 -0.000001447 0.000001287 0.000000280 9 7 -0.000003696 -0.000007430 -0.000003359 10 6 0.000006197 -0.000004787 -0.000001110 11 6 0.000006411 -0.000000705 0.000000556 12 6 0.000003127 0.000000486 0.000000559 13 6 0.000000388 0.000000812 0.000000326 14 6 -0.000001185 0.000003125 0.000001139 15 6 -0.000004026 0.000003430 0.000000855 16 6 -0.000000959 0.000003144 0.000001058 17 6 -0.000000312 0.000004078 0.000001568 18 6 -0.000001134 0.000001661 0.000000494 19 6 -0.000003100 -0.000005963 -0.000002587 20 6 -0.000001616 -0.000000252 -0.000000214 21 6 -0.000000892 -0.000000021 -0.000000124 22 6 -0.000001406 -0.000001839 -0.000000915 23 6 -0.000002709 -0.000003973 -0.000001846 24 6 -0.000003476 -0.000004218 -0.000002120 25 6 -0.000002867 -0.000002384 -0.000001285 26 6 0.000000151 0.000000867 0.000000324 27 6 -0.000001240 -0.000000866 -0.000000509 28 6 -0.000001348 -0.000000777 -0.000000414 29 6 -0.000000076 0.000001061 0.000000361 30 6 0.000001373 0.000002741 0.000001206 31 6 0.000001441 0.000002600 0.000001190 32 1 0.000006574 -0.000006690 -0.000001780 33 1 0.000006816 0.000000858 0.000001167 34 1 -0.000001327 -0.000001148 -0.000000675 35 1 -0.000000115 0.000004754 0.000001826 36 1 0.000000149 0.000004841 0.000001901 37 1 0.000000174 0.000001602 0.000000620 38 1 -0.000000787 -0.000001699 -0.000000731 39 1 -0.000004429 -0.000005860 -0.000002802 40 1 -0.000003532 -0.000002533 -0.000001397 41 1 -0.000002308 -0.000002242 -0.000001158 42 1 -0.000000182 0.000001054 0.000000382 43 1 0.000002412 0.000004163 0.000001904 44 1 0.000004068 0.000002337 0.000001401 45 1 0.000003159 0.000000077 0.000000416 46 1 -0.000005069 0.000001759 0.000000059 47 1 -0.000005004 0.000005039 0.000001328 48 1 -0.000004232 0.000003490 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007430 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000144 RMS 0.000000036 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= 7.50D-11 DEPred=-2.23D-11 R=-3.36D+00 Trust test=-3.36D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-3.05265656D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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 0.000031 0.000004 NO Predicted change in Energy=-1.327781D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103201 6.706964 2 9 0 -1.697970 11.030852 3.033315 3 9 0 2.321150 9.169685 -0.074237 4 8 0 1.177311 8.315305 4.492342 5 7 0 1.079640 11.286669 4.980769 6 7 0 2.365444 11.070325 5.325503 7 7 0 2.158567 13.025064 4.211879 8 7 0 -0.480507 7.326294 6.511772 9 7 0 3.577037 4.014999 12.028594 10 6 0 2.968297 12.140096 4.844111 11 6 0 0.977247 12.448363 4.315573 12 6 0 0.046913 10.313800 5.240856 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262497 7.089579 3.487093 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170520 7.374876 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820720 4.525146 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209356 6.270758 10.078597 22 6 0 0.686377 5.659850 10.934077 23 6 0 1.889802 5.153197 10.432558 24 6 0 2.181348 5.264812 9.070379 25 6 0 1.275689 5.875463 8.223211 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995012 28 6 0 1.317708 9.627944 0.693631 29 6 0 0.424067 10.533391 0.153382 30 6 0 -0.604299 11.000357 0.960182 31 6 0 -0.697942 10.542409 2.259041 32 1 0 4.028992 12.289451 4.960278 33 1 0 0.037479 12.824265 3.946809 34 1 0 0.991859 7.854066 5.328289 35 1 0 -2.085133 8.975075 4.125306 36 1 0 -2.727347 7.232252 8.982027 37 1 0 -1.127549 6.672565 10.482521 38 1 0 0.464510 5.577969 11.988019 39 1 0 3.110643 4.872257 8.683972 40 1 0 1.494874 5.956648 7.169166 41 1 0 1.937679 8.464724 2.381702 42 1 0 0.534558 10.864833 -0.868151 43 1 0 -1.328844 11.713574 0.596336 44 1 0 -0.907558 10.831515 5.209447 45 1 0 0.199140 9.921035 6.243299 46 1 0 -0.412076 6.452169 3.721667 47 1 0 -2.178026 6.518113 3.627606 48 1 0 -1.197661 7.387405 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382591 3.401932 5.619258 3.012823 0.000000 6 N 6.201961 4.665514 5.724648 3.113832 1.348680 7 N 7.487682 4.498752 5.767250 4.819061 2.185702 8 N 2.551101 5.225479 7.390730 2.793672 4.523560 9 N 9.328373 12.568330 13.214634 9.002578 10.430053 10 C 7.364368 5.126739 5.782066 4.237970 2.077026 11 C 6.297002 3.287903 5.641475 4.141671 1.342573 12 C 3.966828 2.903793 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752981 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301183 17 C 1.711870 6.243461 9.474305 4.990837 5.951740 18 C 2.538386 6.275022 8.760669 4.097471 5.467118 19 C 8.171588 11.458497 12.308213 7.974237 9.425901 20 C 3.975442 7.546959 9.488467 4.771022 6.242614 21 C 4.688198 8.631944 10.857591 6.108132 7.266961 22 C 6.059624 9.846563 11.669379 6.984870 8.201074 23 C 6.749035 10.107806 11.256597 6.767034 8.246081 24 C 6.283986 9.205567 9.944424 5.592139 7.362162 25 C 4.971895 7.896563 8.988467 4.458912 6.311340 26 C 5.204106 2.363733 3.615437 2.349630 2.869891 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929591 30 C 6.833821 2.344127 3.602726 4.781191 4.368381 31 C 5.531200 1.355778 4.055056 3.669359 3.334895 32 H 8.283856 6.172143 6.164090 4.913744 3.115231 33 H 6.208933 2.657553 5.894058 4.682685 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132752 10.547838 6.047862 6.851388 37 H 4.410474 8.649319 11.383070 6.625197 7.512052 38 H 6.753045 10.704997 12.721853 8.011634 9.059205 39 H 7.106784 9.642664 9.787615 5.758656 7.680062 40 H 4.915171 7.283341 7.967008 3.581829 5.776731 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587612 5.970603 5.889391 43 H 7.269884 2.557583 4.499277 5.745251 5.020587 44 H 3.696805 2.323797 6.411205 3.345479 2.051443 45 H 3.624936 3.890336 6.706617 2.569248 2.057722 46 H 4.223802 4.805381 5.409649 2.567366 5.213727 47 H 3.538350 4.576948 6.401333 3.903326 5.931490 48 H 4.648441 3.724853 4.678740 3.271834 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688063 0.000000 9 N 9.806988 12.012259 7.606817 0.000000 10 C 1.318931 1.355931 6.152075 10.862990 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289163 9.910099 3.468032 13 C 3.198326 4.419680 2.953897 9.960679 4.224034 14 C 4.643581 5.818271 2.463263 10.008185 5.715102 15 C 5.691049 6.889047 3.133086 10.287437 6.726725 16 C 4.971774 6.463464 1.301534 8.865646 6.189099 17 C 6.463450 8.097435 2.300813 7.744383 7.715954 18 C 5.740832 7.617394 1.376349 6.843739 7.045106 19 C 8.882434 11.095675 6.465061 1.159412 9.992832 20 C 6.220467 8.289009 2.455742 5.377784 7.515798 21 C 7.228924 9.254518 3.729601 4.819513 8.482125 22 C 7.971738 10.079765 4.867795 3.501345 9.180873 23 C 7.830750 10.036702 5.070826 2.586423 9.011695 24 C 6.911003 9.155711 4.228669 3.501574 8.108646 25 C 6.047385 8.245426 2.849238 4.820629 7.316342 26 C 3.621371 4.165714 4.409970 11.310404 4.258620 27 C 4.000785 4.543350 5.167454 11.524439 4.470029 28 C 4.963109 4.962412 6.510140 12.848778 5.124630 29 C 5.550502 5.068364 7.178638 13.908678 5.572929 30 C 5.280180 4.722965 6.658394 13.740034 5.398829 31 C 4.366488 4.258731 5.336327 12.503067 4.761984 32 H 2.094528 2.144695 6.882996 10.891828 1.077439 33 H 3.224364 2.146997 6.088927 12.467834 3.140531 34 H 3.497295 5.417269 1.961385 8.143443 4.744554 35 H 5.063416 5.866761 3.314894 10.914416 6.005929 36 H 7.351020 8.954504 3.340553 7.705682 8.581937 37 H 7.624706 9.511770 4.075890 5.620153 8.857851 38 H 8.841303 10.899422 5.825717 3.483151 10.018277 39 H 7.088771 9.347423 4.861801 3.484095 8.221087 40 H 5.505150 7.690808 2.492032 5.632002 6.768447 41 H 3.954504 4.918845 4.919463 10.749422 4.542465 42 H 6.461867 5.754190 8.247113 14.916532 6.338716 43 H 6.035441 5.191742 7.413520 14.629841 6.057304 44 H 3.283754 3.899733 3.763642 10.633779 4.107080 45 H 2.618414 4.195357 2.695677 8.930906 3.814471 46 H 5.622657 7.074705 2.924630 9.531939 6.711133 47 H 6.651963 7.841417 3.442839 10.486321 7.718239 48 H 5.879925 6.795551 4.132809 11.228149 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054196 4.644496 4.772233 3.903890 4.682947 18 C 6.703038 4.263516 4.238403 3.656515 4.326018 19 C 10.730366 8.835968 8.881195 8.881431 9.192112 20 C 7.544414 5.242685 5.249833 4.912717 5.438189 21 C 8.531312 6.309961 6.508867 6.131031 6.725139 22 C 9.485415 7.381120 7.567845 7.321308 7.829419 23 C 9.563980 7.548632 7.585052 7.508320 7.869311 24 C 8.698358 6.686803 6.541427 6.558243 6.809032 25 C 7.652563 5.486636 5.287236 5.200079 5.508837 26 C 3.289619 2.527682 1.516853 2.516190 3.004269 27 C 4.022650 3.635847 2.525830 3.555055 3.567994 28 C 4.603167 4.771013 3.793503 4.696193 4.572109 29 C 4.614863 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118995 6.635858 7.563649 33 H 1.077243 2.824373 3.702338 4.709073 5.898127 34 H 4.704612 2.636449 1.919521 2.479562 3.009412 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918814 5.584696 5.821977 4.936895 5.688624 37 H 8.707540 6.489454 6.815464 6.306810 7.009146 38 H 10.311723 8.253890 8.534803 8.253648 8.805297 39 H 9.001759 7.131050 6.870049 7.025360 7.144817 40 H 7.110084 4.979934 4.552457 4.566404 4.737540 41 H 4.531188 3.894719 2.722396 3.780377 3.654318 42 H 5.438247 6.153161 5.413612 6.115856 6.037391 43 H 4.437419 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183630 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734838 27 C 4.828128 7.187930 6.530312 10.534414 7.363124 28 C 6.071583 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911639 8.507865 12.898901 9.517924 30 C 5.829157 8.135069 7.910536 12.682328 9.047119 31 C 4.500093 6.782012 6.560214 11.426456 7.714713 32 H 7.059183 8.501274 7.732630 10.104571 8.038575 33 H 5.474149 7.182671 7.017647 11.440439 8.010794 34 H 2.470419 4.214242 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268742 9.801500 6.920578 42 H 7.580111 9.971401 9.579873 13.921220 10.586378 43 H 6.474587 8.684625 8.601608 13.555103 9.809004 44 H 3.044622 4.662547 4.599606 9.535439 5.744031 45 H 2.631743 3.929815 3.455186 7.854355 4.314527 46 H 2.745160 4.782414 4.140491 8.473123 5.014409 47 H 2.699096 4.526519 4.395807 9.382204 5.560867 48 H 3.427877 5.713624 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674506 27 C 8.706674 9.619018 9.369453 8.139133 7.046843 28 C 10.083660 11.000503 10.733003 9.484339 8.412934 29 C 10.820405 11.834001 11.694286 10.505179 9.356479 30 C 10.279620 11.387074 11.407705 10.316569 9.085730 31 C 8.923630 10.050471 10.126520 9.085023 7.826042 32 H 8.965793 9.529478 9.243815 8.345793 7.704976 33 H 8.978208 10.028551 10.214761 9.380430 8.252675 34 H 5.149292 6.027666 5.844190 4.703440 3.517954 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705446 7.418706 6.423841 42 H 11.894966 12.899902 12.734421 11.525906 10.396920 43 H 10.990486 12.148151 12.253550 11.212376 9.951701 44 H 6.707952 7.877699 8.206669 7.445557 6.197726 45 H 5.310452 6.355981 6.568143 5.796717 4.630946 46 H 6.362748 7.338475 7.212630 6.061714 4.842008 47 H 6.749232 7.894677 8.044724 7.085102 5.784525 48 H 7.780709 8.868335 8.852751 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138751 5.137770 5.713051 6.259830 6.255390 33 H 3.393771 4.307313 4.736942 4.448330 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528868 9.938506 9.113504 37 H 8.326229 9.154251 10.513606 11.135736 10.472752 38 H 10.034503 10.646465 12.028858 12.830295 12.335228 39 H 8.101121 8.172886 9.469779 10.584757 10.536192 40 H 5.845707 6.097758 7.445962 8.444787 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716640 5.485268 5.324356 47 H 3.995959 4.611081 5.522627 5.913002 5.448145 48 H 2.664146 3.038887 3.795301 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416209 5.388159 5.246162 0.000000 35 H 2.804243 7.004626 4.399274 3.488797 0.000000 36 H 7.763644 9.348681 8.016752 5.250614 5.199770 37 H 9.098675 9.414590 9.050760 5.696836 6.828814 38 H 10.984078 10.350781 10.832923 7.057670 8.936625 39 H 9.377402 8.350091 9.752922 4.963973 8.038074 40 H 7.067317 7.169751 7.724749 2.691104 5.585018 41 H 3.358320 5.064699 5.006587 3.154339 4.414026 42 H 3.376735 6.943427 5.222097 6.904326 5.947148 43 H 2.129379 6.934120 3.784989 6.532446 4.530451 44 H 2.971937 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395414 3.255554 46 H 4.353281 7.438487 6.391901 2.552955 3.054030 47 H 4.500953 8.579710 6.691630 3.837351 2.508585 48 H 3.199576 7.595332 5.774869 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844814 10.138289 7.348487 5.422761 42 H 10.993711 12.213741 13.900969 11.566772 9.466306 43 H 9.610301 11.099052 13.062626 11.485753 9.182465 44 H 5.522562 6.719418 8.685123 7.983171 5.777241 45 H 4.826439 5.503060 7.206556 6.318535 4.272296 46 H 5.800034 6.802178 8.358541 6.287300 3.970799 47 H 5.429694 6.936657 8.818354 7.499713 5.133038 48 H 6.718214 8.072420 9.857030 7.990504 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371533 6.436936 6.187935 4.651630 4.331886 47 H 4.720233 6.816445 6.074745 4.766734 4.906388 48 H 3.315814 5.104016 4.705303 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6469828216 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071307977 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 580. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 580. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 1271 733. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000108 0.000005725 0.000002225 2 9 0.000002912 0.000004257 0.000002021 3 9 -0.000002769 -0.000002420 -0.000001243 4 8 -0.000001020 -0.000001341 -0.000000734 5 7 0.000004857 -0.000001346 0.000000292 6 7 0.000004305 -0.000003656 -0.000001110 7 7 0.000007611 -0.000002901 -0.000000280 8 7 -0.000001532 0.000001232 0.000000513 9 7 -0.000003667 -0.000007420 -0.000003358 10 6 0.000006288 -0.000004728 -0.000000979 11 6 0.000006303 -0.000001259 0.000000403 12 6 0.000003247 0.000000786 0.000000637 13 6 0.000000186 0.000000738 0.000000386 14 6 -0.000001114 0.000003224 0.000000957 15 6 -0.000004057 0.000003366 0.000000789 16 6 -0.000000654 0.000003094 0.000001291 17 6 -0.000000207 0.000003969 0.000001535 18 6 -0.000000931 0.000001805 0.000000229 19 6 -0.000003045 -0.000006025 -0.000002484 20 6 -0.000001651 -0.000000246 -0.000000329 21 6 -0.000000908 -0.000000024 -0.000000193 22 6 -0.000001511 -0.000001873 -0.000000824 23 6 -0.000002686 -0.000003962 -0.000001944 24 6 -0.000003402 -0.000004166 -0.000002151 25 6 -0.000003023 -0.000002283 -0.000001277 26 6 0.000000140 0.000000822 0.000000396 27 6 -0.000001266 -0.000000866 -0.000000493 28 6 -0.000001330 -0.000000720 -0.000000514 29 6 -0.000000082 0.000001007 0.000000427 30 6 0.000001381 0.000002741 0.000001215 31 6 0.000001400 0.000002685 0.000001180 32 1 0.000006609 -0.000006691 -0.000001793 33 1 0.000006827 0.000000947 0.000001157 34 1 -0.000001348 -0.000001211 -0.000000576 35 1 -0.000000132 0.000004787 0.000001809 36 1 0.000000092 0.000004854 0.000001871 37 1 0.000000157 0.000001509 0.000000626 38 1 -0.000000793 -0.000001747 -0.000000731 39 1 -0.000004403 -0.000005823 -0.000002778 40 1 -0.000003501 -0.000002501 -0.000001362 41 1 -0.000002289 -0.000002289 -0.000001141 42 1 -0.000000184 0.000001052 0.000000389 43 1 0.000002436 0.000004156 0.000001906 44 1 0.000004065 0.000002353 0.000001405 45 1 0.000003097 0.000000059 0.000000383 46 1 -0.000005041 0.000001771 0.000000076 47 1 -0.000005011 0.000005045 0.000001345 48 1 -0.000004248 0.000003517 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007611 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000072 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= -2.50D-11 DEPred=-1.33D-11 R= 1.88D+00 Trust test= 1.88D+00 RLast= 8.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-1.12758200D-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= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006256 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000384 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-5.125783D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902604 8.103149 6.706951 2 9 0 -1.697958 11.030877 3.033334 3 9 0 2.321110 9.169660 -0.074257 4 8 0 1.177301 8.315289 4.492328 5 7 0 1.079675 11.286650 4.980765 6 7 0 2.365478 11.070282 5.325486 7 7 0 2.158626 13.025029 4.211871 8 7 0 -0.480507 7.326313 6.511780 9 7 0 3.577058 4.015068 12.028620 10 6 0 2.968346 12.140044 4.844094 11 6 0 0.977296 12.448346 4.315572 12 6 0 0.046934 10.313797 5.240857 13 6 0 0.063481 9.133606 4.239504 14 6 0 -1.258138 8.319271 4.395886 15 6 0 -1.262533 7.089601 3.487089 16 6 0 -1.427903 7.895382 5.824326 17 6 0 -2.170544 7.374822 8.072281 18 6 0 -0.877211 7.027833 7.795474 19 6 0 2.820735 4.525199 11.313093 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209407 6.270672 10.078583 22 6 0 0.686331 5.659780 10.934068 23 6 0 1.889811 5.153232 10.432573 24 6 0 2.181403 5.264934 9.070410 25 6 0 1.275737 5.875567 8.223237 26 6 0 0.192749 9.629654 2.811894 27 6 0 1.221316 9.171594 1.995001 28 6 0 1.317681 9.627932 0.693620 29 6 0 0.424048 10.533393 0.153381 30 6 0 -0.604304 11.000372 0.960190 31 6 0 -0.697942 10.542422 2.259050 32 1 0 4.029044 12.289381 4.960252 33 1 0 0.037533 12.824268 3.946817 34 1 0 0.991853 7.854059 5.328282 35 1 0 -2.085138 8.975102 4.125325 36 1 0 -2.727380 7.232173 8.982002 37 1 0 -1.127644 6.672394 10.482492 38 1 0 0.464427 5.577831 11.987997 39 1 0 3.110739 4.872460 8.684020 40 1 0 1.494960 5.956818 7.169205 41 1 0 1.937651 8.464701 2.381684 42 1 0 0.534534 10.864834 -0.868152 43 1 0 -1.328843 11.713599 0.596352 44 1 0 -0.907529 10.831528 5.209454 45 1 0 0.199160 9.921028 6.243299 46 1 0 -0.412113 6.452182 3.721645 47 1 0 -2.178064 6.518141 3.627613 48 1 0 -1.197711 7.387434 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849559 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647061 4.215471 4.784554 0.000000 5 N 5.382652 3.401934 5.619258 3.012821 0.000000 6 N 6.202017 4.665515 5.724645 3.113825 1.348680 7 N 7.487748 4.498758 5.767249 4.819056 2.185702 8 N 2.551101 5.225473 7.390729 2.793669 4.523543 9 N 9.328375 12.568315 13.214646 9.002579 10.430009 10 C 7.364429 5.126743 5.782065 4.237964 2.077026 11 C 6.297067 3.287908 5.641473 4.141667 1.342573 12 C 3.966884 2.903792 5.893333 2.414966 1.442444 13 C 3.993469 2.856072 4.868955 1.405047 2.493535 14 C 2.844644 3.066398 5.789331 2.437350 3.822668 15 C 3.752948 3.991133 5.463729 2.909571 5.033113 16 C 1.731166 4.206411 7.104377 2.955947 4.301190 17 C 1.711870 6.243482 9.474306 4.990852 5.951789 18 C 2.538386 6.275027 8.760671 4.097479 5.467130 19 C 8.171590 11.458483 12.308225 7.974239 9.425862 20 C 3.975443 7.546957 9.488472 4.771027 6.242608 21 C 4.688196 8.631968 10.857616 6.108164 7.267016 22 C 6.059623 9.846579 11.669404 6.984897 8.201109 23 C 6.749037 10.107795 11.256607 6.767036 8.246050 24 C 6.283990 9.205532 9.944413 5.592112 7.362069 25 C 4.971899 7.896530 8.988452 4.458881 6.311251 26 C 5.204122 2.363733 3.615437 2.349629 2.869891 27 C 6.352225 3.613478 2.343370 2.640424 3.661736 28 C 7.503060 4.066521 1.344068 4.021557 4.602999 29 C 7.740928 3.611721 2.347430 4.930906 4.929593 30 C 6.833837 2.344127 3.602726 4.781191 4.368382 31 C 5.531221 1.355778 4.055056 3.669358 3.334896 32 H 8.283914 6.172147 6.164088 4.913736 3.115231 33 H 6.209001 2.657561 5.894058 4.682685 2.125883 34 H 4.138787 4.753319 5.717094 0.972596 3.451255 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132777 10.547841 6.047879 6.851448 37 H 4.410471 8.649369 11.383110 6.625250 7.512164 38 H 6.753042 10.705027 12.721890 8.011674 9.059274 39 H 7.106789 9.642610 9.787588 5.758606 7.679919 40 H 4.915179 7.283284 7.966971 3.581754 5.776577 41 H 6.501285 4.497505 2.583729 2.248394 3.931252 42 H 8.764873 4.498131 2.587613 5.970602 5.889393 43 H 7.269903 2.557584 4.499277 5.745250 5.020590 44 H 3.696873 2.323794 6.411203 3.345481 2.051442 45 H 3.624996 3.890334 6.706619 2.569252 2.057722 46 H 4.223776 4.805374 5.409628 2.567363 5.213722 47 H 3.538294 4.576948 6.401326 3.903325 5.931490 48 H 4.648409 3.724844 4.678737 3.271843 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850178 6.688046 0.000000 9 N 9.806935 12.012199 7.606820 0.000000 10 C 1.318931 1.355931 6.152054 10.862928 0.000000 11 C 2.201372 1.318656 5.760533 11.720497 2.082946 12 C 2.440303 3.587315 3.289149 9.910070 3.468032 13 C 3.198322 4.419679 2.953891 9.960672 4.224031 14 C 4.643578 5.818272 2.463267 10.008192 5.715100 15 C 5.691045 6.889044 3.133105 10.287474 6.726721 16 C 4.971777 6.463472 1.301534 8.865649 6.189105 17 C 6.463498 8.097488 2.300813 7.744384 7.716004 18 C 5.740842 7.617406 1.376349 6.843740 7.045116 19 C 8.882387 11.095623 6.465064 1.159412 9.992778 20 C 6.220459 8.289001 2.455743 5.377785 7.515789 21 C 7.228985 9.254579 3.729606 4.819514 8.482189 22 C 7.971779 10.079805 4.867800 3.501346 9.180915 23 C 7.830714 10.036662 5.070829 2.586424 9.011653 24 C 6.910890 9.155599 4.228669 3.501574 8.108525 25 C 6.047277 8.245323 2.849236 4.820630 7.316230 26 C 3.621368 4.165714 4.409967 11.310400 4.258619 27 C 4.000782 4.543348 5.167452 11.524444 4.470027 28 C 4.963107 4.962412 6.510139 12.848784 5.124630 29 C 5.550502 5.068367 7.178636 13.908678 5.572932 30 C 5.280180 4.722970 6.658391 13.740029 5.398832 31 C 4.366487 4.258735 5.336323 12.503059 4.761987 32 H 2.094528 2.144695 6.882974 10.891757 1.077439 33 H 3.224364 2.146996 6.088916 12.467790 3.140531 34 H 3.497277 5.417256 1.961384 8.143443 4.744538 35 H 5.063413 5.866764 3.314893 10.914416 6.005929 36 H 7.351081 8.954573 3.340553 7.705685 8.582003 37 H 7.624830 9.511899 4.075899 5.620153 8.857984 38 H 8.841384 10.899505 5.825723 3.483152 10.018364 39 H 7.088594 9.347246 4.861798 3.484095 8.220894 40 H 5.504963 7.690636 2.492027 5.632001 6.768257 41 H 3.954499 4.918841 4.919462 10.749431 4.542460 42 H 6.461867 5.754194 8.247111 14.916534 6.338719 43 H 6.035443 5.191749 7.413517 14.629832 6.057309 44 H 3.283755 3.899734 3.763632 10.633751 4.107081 45 H 2.618415 4.195358 2.695658 8.930873 3.814472 46 H 5.622648 7.074696 2.924660 9.531990 6.711123 47 H 6.651958 7.841417 3.442857 10.486359 7.718236 48 H 5.879924 6.795550 4.132828 11.228192 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896903 2.549980 1.529058 0.000000 16 C 5.365706 2.892112 2.503814 1.499648 2.477762 17 C 7.054248 4.644539 4.772250 3.903889 4.682928 18 C 6.703050 4.263529 4.238409 3.656517 4.326022 19 C 10.730323 8.835943 8.881190 8.881438 9.192147 20 C 7.544408 5.242683 5.249834 4.912720 5.438205 21 C 8.531367 6.310006 6.508895 6.131039 6.725140 22 C 9.485451 7.381149 7.567866 7.321317 7.829428 23 C 9.563947 7.548612 7.585049 7.508327 7.869341 24 C 8.698263 6.686737 6.541397 6.558246 6.809080 25 C 7.652473 5.486569 5.287203 5.200080 5.508882 26 C 3.289618 2.527682 1.516853 2.516189 3.004264 27 C 4.022648 3.635847 2.525830 3.555052 3.567987 28 C 4.603165 4.771014 3.793503 4.696190 4.572100 29 C 4.614864 5.106158 4.334260 5.072567 5.081129 30 C 3.982044 4.384017 3.832055 4.406790 4.702405 31 C 3.266229 3.081929 2.546905 3.134053 3.707940 32 H 3.123147 4.454084 5.118992 6.635855 7.563643 33 H 1.077243 2.824374 3.702340 4.709078 5.898129 34 H 4.704601 2.636442 1.919519 2.479565 3.009425 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918880 5.584746 5.821996 4.936893 5.688600 37 H 8.707658 6.489545 6.815515 6.306822 7.009130 38 H 10.311796 8.253943 8.534837 8.253658 8.805298 39 H 9.001610 7.130948 6.869998 7.025360 7.144880 40 H 7.109933 4.979817 4.552392 4.566403 4.737609 41 H 4.531185 3.894719 2.722396 3.780373 3.654312 42 H 5.438249 6.153161 5.413612 6.115853 6.037381 43 H 4.437424 5.042186 4.676268 5.095382 5.453634 44 H 2.639260 1.086292 2.183255 2.663880 4.134560 45 H 3.272456 1.087350 2.157229 2.846450 4.213101 46 H 6.183623 4.175021 2.772075 2.157864 1.088362 47 H 6.752550 4.686170 3.498513 2.163464 1.088353 48 H 5.818361 4.236235 2.805409 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715933 6.598188 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714140 3.015038 2.496365 3.708430 1.398898 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195471 4.257326 1.427012 2.791364 24 C 5.521178 4.938353 3.753450 2.446544 2.417685 25 C 4.140543 3.761304 2.479089 3.709140 1.398283 26 C 3.835226 6.192018 5.722793 10.258272 6.734841 27 C 4.828127 7.187937 6.530315 10.534418 7.363128 28 C 6.071581 8.466927 7.874922 11.877300 8.739326 29 C 6.522917 8.911647 8.507868 12.898902 9.517926 30 C 5.829159 8.135081 7.910540 12.682324 9.047121 31 C 4.500095 6.782028 6.560219 11.426450 7.714713 32 H 7.059186 8.501323 7.732639 10.104510 8.038564 33 H 5.474162 7.182723 7.017662 11.440401 8.010791 34 H 2.470422 4.214255 3.203605 7.088306 3.802836 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478419 1.076108 2.207426 6.598733 2.934294 37 H 4.825387 2.718485 2.721969 4.570563 2.155807 38 H 6.851481 5.050256 4.634625 2.667530 3.396654 39 H 6.157530 5.876052 4.619404 2.667717 3.397224 40 H 3.756309 4.032642 2.677028 4.580286 2.144395 41 H 4.847975 7.102675 6.268745 9.801509 6.920583 42 H 7.580110 9.971408 9.579876 13.921222 10.586381 43 H 6.474589 8.684639 8.601613 13.555096 9.809005 44 H 3.044636 4.662596 4.599621 9.535415 5.744030 45 H 2.631751 3.929865 3.455199 7.854326 4.314523 46 H 2.745163 4.782402 4.140504 8.473172 5.014436 47 H 2.699090 4.526481 4.395802 9.382239 5.560877 48 H 3.427876 5.713606 5.374984 10.150591 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015564 9.053907 8.999617 7.885084 6.674479 27 C 8.706700 9.619042 9.369458 8.139114 7.046821 28 C 10.083686 11.000527 10.733008 9.484323 8.412915 29 C 10.820430 11.834023 11.694288 10.505159 9.356458 30 C 10.279645 11.387093 11.407703 10.316544 9.085705 31 C 8.923655 10.050490 10.126515 9.084995 7.826013 32 H 8.965860 9.529523 9.243768 8.345659 7.704854 33 H 8.978260 10.028584 10.214732 9.380347 8.252597 34 H 5.149320 6.027689 5.844192 4.703415 3.517923 35 H 6.802470 8.064204 8.377845 7.511497 6.139665 36 H 2.909839 4.235140 5.267315 5.289045 4.294305 37 H 1.080593 2.125985 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863052 3.400050 2.151031 1.080278 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286488 9.087170 8.705454 7.418692 6.423822 42 H 11.894990 12.899924 12.734424 11.525888 10.396900 43 H 10.990510 12.148170 12.253546 11.212349 9.951675 44 H 6.707995 7.877726 8.206651 7.445498 6.197668 45 H 5.310502 6.356012 6.568120 5.796642 4.630867 46 H 6.362758 7.338496 7.212674 6.061779 4.842071 47 H 6.749212 7.894671 8.044754 7.085162 5.784584 48 H 7.780713 8.868349 8.852786 7.736774 6.467227 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713050 6.259832 6.255394 33 H 3.393773 4.307314 4.736943 4.448332 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.235005 8.256618 9.528874 9.938516 9.113519 37 H 8.326277 9.154295 10.513649 11.135780 10.472798 38 H 10.034538 10.646501 12.028895 12.830330 12.335261 39 H 8.101076 8.172849 9.469745 10.584719 10.536147 40 H 5.845651 6.097710 7.445919 8.444743 8.270200 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451768 46 H 3.360035 3.611730 4.716621 5.485249 5.324340 47 H 3.995956 4.611076 5.522622 5.912996 5.448143 48 H 2.664144 3.038887 3.795296 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388140 5.246156 0.000000 35 H 2.804244 7.004625 4.399281 3.488799 0.000000 36 H 7.763662 9.348748 8.016816 5.250629 5.199768 37 H 9.098723 9.414728 9.050869 5.696883 6.828824 38 H 10.984111 10.350874 10.832989 7.057704 8.936630 39 H 9.377354 8.349877 9.752791 4.963929 8.038067 40 H 7.067264 7.169547 7.724620 2.691029 5.585011 41 H 3.358320 5.064693 5.006587 3.154340 4.414025 42 H 3.376735 6.943431 5.222099 6.904326 5.947149 43 H 2.129379 6.934126 3.784994 6.532445 4.530452 44 H 2.971934 5.153367 2.541339 3.533708 2.451207 45 H 4.131000 4.682234 3.705233 2.395408 3.255550 46 H 4.353269 7.438475 6.391898 2.552971 3.054029 47 H 4.500952 8.579705 6.691636 3.837360 2.508587 48 H 3.199568 7.595331 5.774869 3.652653 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263621 0.000000 38 H 4.686202 2.449348 0.000000 39 H 6.304021 4.943496 4.291477 0.000000 40 H 4.768744 4.285787 4.942306 2.466017 0.000000 41 H 8.175930 8.844857 10.138326 7.348454 5.422713 42 H 10.993718 12.213784 13.901004 11.566736 9.466264 43 H 9.610318 11.099099 13.062658 11.485706 9.182418 44 H 5.522620 6.719507 8.685174 7.983081 5.777143 45 H 4.826497 5.503162 7.206614 6.318422 4.272161 46 H 5.800017 6.802170 8.358551 6.287382 3.970892 47 H 5.429647 6.936609 8.818331 7.499798 5.133134 48 H 6.718190 8.072410 9.857037 7.990568 5.625166 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246435 4.715534 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371516 6.436916 6.187921 4.651632 4.331891 47 H 4.720227 6.816439 6.074743 4.766738 4.906389 48 H 3.315818 5.104006 4.705290 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704138 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6465216020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6066695900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000015 -0.000023 0.000028 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1341. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1341. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1151 293. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000371 0.000005649 0.000002173 2 9 0.000002868 0.000004365 0.000001995 3 9 -0.000002728 -0.000002406 -0.000001300 4 8 -0.000001203 -0.000001305 -0.000000481 5 7 0.000004742 -0.000001189 -0.000000249 6 7 0.000004943 -0.000003738 -0.000000496 7 7 0.000007082 -0.000003322 -0.000000350 8 7 -0.000001432 0.000001311 0.000000180 9 7 -0.000003681 -0.000007450 -0.000003335 10 6 0.000006192 -0.000004814 -0.000001142 11 6 0.000006508 -0.000000377 0.000000519 12 6 0.000002987 0.000000282 0.000000547 13 6 0.000000471 0.000000843 0.000000255 14 6 -0.000001205 0.000003093 0.000001245 15 6 -0.000004024 0.000003441 0.000000870 16 6 -0.000001186 0.000003240 0.000000823 17 6 -0.000000302 0.000004102 0.000001580 18 6 -0.000001235 0.000001561 0.000000777 19 6 -0.000003127 -0.000005936 -0.000002631 20 6 -0.000001632 -0.000000236 -0.000000177 21 6 -0.000000822 -0.000000041 -0.000000137 22 6 -0.000001390 -0.000001816 -0.000000941 23 6 -0.000002798 -0.000003928 -0.000001865 24 6 -0.000003479 -0.000004247 -0.000002122 25 6 -0.000002840 -0.000002421 -0.000001222 26 6 0.000000163 0.000000903 0.000000264 27 6 -0.000001275 -0.000000841 -0.000000489 28 6 -0.000001367 -0.000000802 -0.000000341 29 6 -0.000000065 0.000001080 0.000000329 30 6 0.000001357 0.000002744 0.000001218 31 6 0.000001524 0.000002509 0.000001208 32 1 0.000006571 -0.000006693 -0.000001773 33 1 0.000006905 0.000000778 0.000001212 34 1 -0.000001294 -0.000001133 -0.000000709 35 1 -0.000000100 0.000004728 0.000001846 36 1 0.000000172 0.000004839 0.000001906 37 1 0.000000181 0.000001636 0.000000632 38 1 -0.000000765 -0.000001683 -0.000000747 39 1 -0.000004440 -0.000005881 -0.000002794 40 1 -0.000003525 -0.000002553 -0.000001435 41 1 -0.000002320 -0.000002219 -0.000001168 42 1 -0.000000181 0.000001056 0.000000376 43 1 0.000002397 0.000004173 0.000001897 44 1 0.000004088 0.000002334 0.000001403 45 1 0.000003190 0.000000088 0.000000446 46 1 -0.000005081 0.000001756 0.000000049 47 1 -0.000004991 0.000005042 0.000001322 48 1 -0.000004226 0.000003477 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007450 RMS 0.000002799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000375 RMS 0.000000086 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= 4.77D-11 DEPred=-5.13D-11 R=-9.32D-01 Trust test=-9.32D-01 RLast= 1.66D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-1.58473222D-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: 0.46251 0.53749 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 0.00000 2.15094 A41 2.14634 0.00000 -0.00000 0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A59 2.09445 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 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-0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-4.952606D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103176 6.706958 2 9 0 -1.697963 11.030864 3.033325 3 9 0 2.321131 9.169674 -0.074248 4 8 0 1.177307 8.315297 4.492335 5 7 0 1.079657 11.286660 4.980767 6 7 0 2.365461 11.070305 5.325492 7 7 0 2.158592 13.025048 4.211875 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577045 4.015031 12.028608 10 6 0 2.968320 12.140072 4.844100 11 6 0 0.977268 12.448356 4.315574 12 6 0 0.046924 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262513 7.089589 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170531 7.374850 8.072289 18 6 0 -0.877205 7.027839 7.795475 19 6 0 2.820726 4.525170 11.313083 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209380 6.270718 10.078591 22 6 0 0.686355 5.659818 10.934073 23 6 0 1.889805 5.153213 10.432566 24 6 0 2.181373 5.264869 9.070394 25 6 0 1.275711 5.875511 8.223224 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995006 28 6 0 1.317695 9.627939 0.693626 29 6 0 0.424058 10.533393 0.153382 30 6 0 -0.604301 11.000365 0.960187 31 6 0 -0.697941 10.542416 2.259046 32 1 0 4.029016 12.289419 4.960261 33 1 0 0.037502 12.824267 3.946816 34 1 0 0.991856 7.854061 5.328286 35 1 0 -2.085135 8.975088 4.125315 36 1 0 -2.727362 7.232215 8.982015 37 1 0 -1.127594 6.672485 10.482507 38 1 0 0.464470 5.577905 11.988009 39 1 0 3.110688 4.872351 8.683995 40 1 0 1.494914 5.956727 7.169185 41 1 0 1.937666 8.464713 2.381693 42 1 0 0.534546 10.864835 -0.868151 43 1 0 -1.328843 11.713587 0.596345 44 1 0 -0.907544 10.831520 5.209451 45 1 0 0.199152 9.921030 6.243299 46 1 0 -0.412094 6.452174 3.721657 47 1 0 -2.178044 6.518126 3.627609 48 1 0 -1.197683 7.387418 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382619 3.401931 5.619258 3.012823 0.000000 6 N 6.201988 4.665512 5.724645 3.113829 1.348680 7 N 7.487712 4.498752 5.767250 4.819060 2.185702 8 N 2.551101 5.225475 7.390730 2.793671 4.523552 9 N 9.328374 12.568323 13.214642 9.002580 10.430033 10 C 7.364397 5.126738 5.782064 4.237968 2.077026 11 C 6.297031 3.287904 5.641476 4.141671 1.342573 12 C 3.966854 2.903793 5.893333 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752965 3.991136 5.463734 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955947 4.301186 17 C 1.711870 6.243470 9.474306 4.990844 5.951763 18 C 2.538386 6.275024 8.760670 4.097475 5.467124 19 C 8.171589 11.458490 12.308221 7.974239 9.425884 20 C 3.975442 7.546958 9.488471 4.771025 6.242611 21 C 4.688197 8.631955 10.857604 6.108147 7.266987 22 C 6.059623 9.846570 11.669392 6.984883 8.201091 23 C 6.749036 10.107800 11.256603 6.767036 8.246067 24 C 6.283988 9.205550 9.944421 5.592127 7.362119 25 C 4.971897 7.896547 8.988461 4.458898 6.311299 26 C 5.204114 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368380 31 C 5.531210 1.355778 4.055056 3.669359 3.334894 32 H 8.283884 6.172142 6.164086 4.913741 3.115231 33 H 6.208963 2.657555 5.894062 4.682687 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442369 7.132763 10.547840 6.047870 6.851416 37 H 4.410472 8.649341 11.383089 6.625222 7.512104 38 H 6.753044 10.705011 12.721872 8.011653 9.059237 39 H 7.106787 9.642639 9.787604 5.758633 7.679996 40 H 4.915175 7.283315 7.966993 3.581795 5.776660 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889391 43 H 7.269892 2.557584 4.499277 5.745250 5.020587 44 H 3.696835 2.323796 6.411205 3.345480 2.051443 45 H 3.624965 3.890335 6.706618 2.569249 2.057722 46 H 4.223789 4.805379 5.409641 2.567365 5.213725 47 H 3.538324 4.576948 6.401329 3.903326 5.931490 48 H 4.648426 3.724850 4.678738 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806966 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862964 0.000000 11 C 2.201372 1.318656 5.760541 11.720525 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198324 4.419680 2.953894 9.960676 4.224032 14 C 4.643580 5.818271 2.463265 10.008189 5.715101 15 C 5.691047 6.889046 3.133095 10.287455 6.726723 16 C 4.971776 6.463467 1.301534 8.865648 6.189102 17 C 6.463474 8.097459 2.300813 7.744383 7.715979 18 C 5.740839 7.617400 1.376349 6.843740 7.045112 19 C 8.882415 11.095653 6.465063 1.159412 9.992810 20 C 6.220466 8.289006 2.455742 5.377785 7.515796 21 C 7.228955 9.254547 3.729603 4.819513 8.482157 22 C 7.971759 10.079785 4.867798 3.501346 9.180895 23 C 7.830736 10.036685 5.070828 2.586424 9.011678 24 C 6.910952 9.155660 4.228669 3.501574 8.108592 25 C 6.047337 8.245380 2.849237 4.820630 7.316292 26 C 3.621368 4.165714 4.409969 11.310403 4.258618 27 C 4.000782 4.543350 5.167453 11.524443 4.470027 28 C 4.963106 4.962413 6.510140 12.848782 5.124628 29 C 5.550500 5.068365 7.178638 13.908679 5.572928 30 C 5.280177 4.722965 6.658393 13.740033 5.398827 31 C 4.366485 4.258731 5.336325 12.503064 4.761983 32 H 2.094528 2.144695 6.882987 10.891800 1.077439 33 H 3.224364 2.146997 6.088921 12.467813 3.140531 34 H 3.497287 5.417264 1.961385 8.143444 4.744548 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351050 8.954536 3.340553 7.705683 8.581969 37 H 7.624766 9.511830 4.075894 5.620153 8.857915 38 H 8.841343 10.899462 5.825720 3.483152 10.018320 39 H 7.088690 9.347343 4.861799 3.484095 8.221000 40 H 5.505064 7.690730 2.492030 5.632002 6.768360 41 H 3.954501 4.918845 4.919463 10.749428 4.542462 42 H 6.461864 5.754191 8.247112 14.916534 6.338714 43 H 6.035440 5.191742 7.413519 14.629837 6.057303 44 H 3.283755 3.899733 3.763636 10.633765 4.107080 45 H 2.618415 4.195357 2.695668 8.930890 3.814472 46 H 5.622653 7.074702 2.924644 9.531963 6.711129 47 H 6.651961 7.841417 3.442848 10.486340 7.718238 48 H 5.879923 6.795550 4.132818 11.228169 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644516 4.772241 3.903890 4.682938 18 C 6.703043 4.263522 4.238406 3.656516 4.326020 19 C 10.730347 8.835956 8.881193 8.881435 9.192129 20 C 7.544411 5.242683 5.249834 4.912718 5.438197 21 C 8.531337 6.309981 6.508880 6.131035 6.725140 22 C 9.485432 7.381133 7.567855 7.321312 7.829424 23 C 9.563965 7.548622 7.585051 7.508323 7.869325 24 C 8.698314 6.686772 6.541413 6.558245 6.809055 25 C 7.652522 5.486604 5.287221 5.200079 5.508858 26 C 3.289619 2.527682 1.516853 2.516190 3.004267 27 C 4.022651 3.635847 2.525830 3.555053 3.567991 28 C 4.603168 4.771014 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118994 6.635857 7.563646 33 H 1.077243 2.824373 3.702340 4.709075 5.898128 34 H 4.704608 2.636445 1.919520 2.479563 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918844 5.584719 5.821986 4.936894 5.688613 37 H 8.707594 6.489496 6.815488 6.306815 7.009139 38 H 10.311757 8.253914 8.534819 8.253653 8.805298 39 H 9.001690 7.131002 6.870026 7.025361 7.144847 40 H 7.110014 4.979879 4.552427 4.566404 4.737573 41 H 4.531189 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258274 6.734840 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874920 11.877298 8.739325 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135074 7.910538 12.682327 9.047120 31 C 4.500094 6.782019 6.560216 11.426454 7.714713 32 H 7.059186 8.501299 7.732637 10.104547 8.038573 33 H 5.474154 7.182693 7.017652 11.440421 8.010792 34 H 2.470420 4.214249 3.203601 7.088306 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825384 2.718490 2.721968 4.570564 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971404 9.579875 13.921222 10.586380 43 H 6.474588 8.684631 8.601610 13.555100 9.809004 44 H 3.044627 4.662568 4.599611 9.535426 5.744029 45 H 2.631747 3.929839 3.455192 7.854341 4.314524 46 H 2.745161 4.782408 4.140497 8.473146 5.014422 47 H 2.699093 4.526502 4.395805 9.382222 5.560872 48 H 3.427876 5.713616 5.374982 10.150570 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015550 9.053896 8.999618 7.885098 6.674494 27 C 8.706687 9.619030 9.369457 8.139125 7.046834 28 C 10.083673 11.000515 10.733006 9.484333 8.412926 29 C 10.820417 11.834012 11.694288 10.505171 9.356470 30 C 10.279631 11.387083 11.407704 10.316558 9.085719 31 C 8.923641 10.050479 10.126518 9.085011 7.826028 32 H 8.965828 9.529503 9.243797 8.345734 7.704922 33 H 8.978230 10.028565 10.214746 9.380391 8.252638 34 H 5.149305 6.027677 5.844191 4.703429 3.517940 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705451 7.418701 6.423834 42 H 11.894978 12.899913 12.734424 11.525899 10.396912 43 H 10.990496 12.148159 12.253548 11.212364 9.951689 44 H 6.707970 7.877710 8.206659 7.445528 6.197697 45 H 5.310475 6.355994 6.568131 5.796681 4.630908 46 H 6.362753 7.338485 7.212651 6.061745 4.842037 47 H 6.749223 7.894675 8.044739 7.085131 5.784554 48 H 7.780711 8.868342 8.852767 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138749 5.137766 5.713048 6.259827 6.255388 33 H 3.393774 4.307316 4.736946 4.448334 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038893 36 H 7.234997 8.256614 9.528871 9.938511 9.113511 37 H 8.326251 9.154272 10.513627 11.135756 10.472773 38 H 10.034519 10.646483 12.028876 12.830312 12.335243 39 H 8.101101 8.172870 9.469764 10.584741 10.536172 40 H 5.845681 6.097737 7.445943 8.444768 8.270227 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717754 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416208 5.388152 5.246160 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763652 9.348715 8.016779 5.250621 5.199769 37 H 9.098697 9.414657 9.050808 5.696858 6.828818 38 H 10.984093 10.350829 10.832952 7.057687 8.936627 39 H 9.377380 8.349995 9.752861 4.963953 8.038071 40 H 7.067292 7.169659 7.724689 2.691070 5.585015 41 H 3.358320 5.064695 5.006590 3.154340 4.414025 42 H 3.376735 6.943425 5.222101 6.904326 5.947148 43 H 2.129379 6.934118 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705233 2.395410 3.255553 46 H 4.353277 7.438482 6.391901 2.552963 3.054030 47 H 4.500953 8.579707 6.691633 3.837355 2.508586 48 H 3.199573 7.595330 5.774870 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138308 7.348474 5.422740 42 H 10.993714 12.213761 13.900985 11.566757 9.466288 43 H 9.610308 11.099073 13.062641 11.485732 9.182444 44 H 5.522587 6.719457 8.685145 7.983128 5.777194 45 H 4.826466 5.503107 7.206582 6.318481 4.272232 46 H 5.800026 6.802174 8.358546 6.287339 3.970843 47 H 5.429672 6.936635 8.818344 7.499754 5.133084 48 H 6.718203 8.072415 9.857033 7.990534 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371526 6.436928 6.187930 4.651631 4.331889 47 H 4.720230 6.816442 6.074744 4.766735 4.906389 48 H 3.315815 5.104012 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467552273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069032086 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000008 0.000012 -0.000015 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2603 46. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000128 0.000005670 0.000002240 2 9 0.000002902 0.000004286 0.000002008 3 9 -0.000002764 -0.000002410 -0.000001251 4 8 -0.000001066 -0.000001325 -0.000000652 5 7 0.000004775 -0.000001421 0.000000177 6 7 0.000004486 -0.000003669 -0.000000921 7 7 0.000007585 -0.000003103 -0.000000243 8 7 -0.000001430 0.000001289 0.000000241 9 7 -0.000003653 -0.000007439 -0.000003333 10 6 0.000006198 -0.000004616 -0.000001118 11 6 0.000006440 -0.000000948 0.000000441 12 6 0.000003196 0.000000645 0.000000604 13 6 0.000000242 0.000000725 0.000000351 14 6 -0.000001146 0.000003183 0.000001087 15 6 -0.000004058 0.000003406 0.000000827 16 6 -0.000000880 0.000003148 0.000001137 17 6 -0.000000377 0.000004063 0.000001532 18 6 -0.000001108 0.000001739 0.000000453 19 6 -0.000003263 -0.000005869 -0.000002713 20 6 -0.000001594 -0.000000270 -0.000000250 21 6 -0.000000899 -0.000000042 -0.000000063 22 6 -0.000001329 -0.000001916 -0.000000906 23 6 -0.000002641 -0.000004005 -0.000001857 24 6 -0.000003437 -0.000004223 -0.000001967 25 6 -0.000002865 -0.000002367 -0.000001294 26 6 0.000000143 0.000000851 0.000000376 27 6 -0.000001237 -0.000000874 -0.000000511 28 6 -0.000001320 -0.000000753 -0.000000483 29 6 -0.000000086 0.000001038 0.000000401 30 6 0.000001374 0.000002742 0.000001211 31 6 0.000001399 0.000002666 0.000001178 32 1 0.000006562 -0.000006706 -0.000001783 33 1 0.000006787 0.000000910 0.000001153 34 1 -0.000001336 -0.000001186 -0.000000618 35 1 -0.000000108 0.000004760 0.000001819 36 1 0.000000130 0.000004848 0.000001885 37 1 0.000000156 0.000001565 0.000000618 38 1 -0.000000795 -0.000001709 -0.000000758 39 1 -0.000004448 -0.000005831 -0.000002794 40 1 -0.000003523 -0.000002513 -0.000001408 41 1 -0.000002294 -0.000002270 -0.000001144 42 1 -0.000000181 0.000001052 0.000000384 43 1 0.000002429 0.000004155 0.000001906 44 1 0.000004057 0.000002354 0.000001402 45 1 0.000003127 0.000000063 0.000000411 46 1 -0.000005045 0.000001758 0.000000067 47 1 -0.000004997 0.000005045 0.000001334 48 1 -0.000004238 0.000003503 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007585 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000127 RMS 0.000000024 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= -4.50D-11 DEPred=-4.95D-11 R= 9.09D-01 Trust test= 9.09D-01 RLast= 8.94D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 ITU= -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.87242757D-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= 2.25837609D-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 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-1.749510D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103167 6.706955 2 9 0 -1.697962 11.030868 3.033328 3 9 0 2.321124 9.169669 -0.074250 4 8 0 1.177304 8.315294 4.492333 5 7 0 1.079663 11.286656 4.980767 6 7 0 2.365466 11.070296 5.325492 7 7 0 2.158604 13.025041 4.211874 8 7 0 -0.480507 7.326306 6.511777 9 7 0 3.577051 4.015045 12.028611 10 6 0 2.968329 12.140062 4.844099 11 6 0 0.977278 12.448352 4.315574 12 6 0 0.046927 10.313797 5.240857 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262520 7.089593 3.487090 16 6 0 -1.427901 7.895380 5.824324 17 6 0 -2.170535 7.374841 8.072286 18 6 0 -0.877208 7.027837 7.795475 19 6 0 2.820730 4.525181 11.313086 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209389 6.270703 10.078588 22 6 0 0.686348 5.659806 10.934071 23 6 0 1.889808 5.153220 10.432568 24 6 0 2.181383 5.264891 9.070399 25 6 0 1.275720 5.875530 8.223228 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221324 9.171599 1.995004 28 6 0 1.317691 9.627936 0.693624 29 6 0 0.424056 10.533393 0.153382 30 6 0 -0.604302 11.000367 0.960188 31 6 0 -0.697942 10.542418 2.259047 32 1 0 4.029025 12.289405 4.960260 33 1 0 0.037513 12.824267 3.946816 34 1 0 0.991854 7.854060 5.328284 35 1 0 -2.085136 8.975092 4.125318 36 1 0 -2.727368 7.232202 8.982011 37 1 0 -1.127610 6.672455 10.482502 38 1 0 0.464457 5.577881 11.988005 39 1 0 3.110705 4.872388 8.684003 40 1 0 1.494929 5.956757 7.169191 41 1 0 1.937660 8.464709 2.381690 42 1 0 0.534543 10.864835 -0.868151 43 1 0 -1.328842 11.713592 0.596347 44 1 0 -0.907539 10.831522 5.209452 45 1 0 0.199154 9.921029 6.243299 46 1 0 -0.412101 6.452177 3.721653 47 1 0 -2.178052 6.518131 3.627609 48 1 0 -1.197692 7.387423 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849548 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647056 4.215471 4.784555 0.000000 5 N 5.382630 3.401933 5.619258 3.012822 0.000000 6 N 6.201997 4.665514 5.724645 3.113828 1.348680 7 N 7.487724 4.498755 5.767249 4.819058 2.185702 8 N 2.551101 5.225475 7.390729 2.793670 4.523549 9 N 9.328374 12.568320 13.214642 9.002578 10.430023 10 C 7.364407 5.126741 5.782064 4.237966 2.077026 11 C 6.297043 3.287906 5.641475 4.141669 1.342573 12 C 3.966864 2.903793 5.893332 2.414965 1.442444 13 C 3.993461 2.856072 4.868955 1.405047 2.493535 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752960 3.991136 5.463733 2.909570 5.033113 16 C 1.731166 4.206410 7.104378 2.955947 4.301188 17 C 1.711870 6.243474 9.474306 4.990846 5.951771 18 C 2.538386 6.275025 8.760670 4.097476 5.467125 19 C 8.171589 11.458487 12.308221 7.974238 9.425874 20 C 3.975443 7.546958 9.488471 4.771025 6.242609 21 C 4.688197 8.631959 10.857607 6.108152 7.266995 22 C 6.059623 9.846573 11.669395 6.984887 8.201096 23 C 6.749037 10.107798 11.256603 6.767035 8.246059 24 C 6.283988 9.205544 9.944417 5.592122 7.362101 25 C 4.971898 7.896541 8.988458 4.458891 6.311282 26 C 5.204117 2.363733 3.615437 2.349629 2.869891 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021557 4.602999 29 C 7.740926 3.611721 2.347430 4.930907 4.929592 30 C 6.833832 2.344127 3.602726 4.781191 4.368381 31 C 5.531214 1.355778 4.055056 3.669359 3.334895 32 H 8.283893 6.172144 6.164087 4.913739 3.115231 33 H 6.208976 2.657557 5.894060 4.682686 2.125883 34 H 4.138783 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132768 10.547840 6.047873 6.851426 37 H 4.410472 8.649351 11.383096 6.625231 7.512123 38 H 6.753043 10.705016 12.721877 8.011659 9.059248 39 H 7.106787 9.642629 9.787598 5.758623 7.679969 40 H 4.915176 7.283305 7.966985 3.581781 5.776631 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889392 43 H 7.269896 2.557584 4.499277 5.745250 5.020589 44 H 3.696848 2.323795 6.411204 3.345480 2.051443 45 H 3.624975 3.890335 6.706618 2.569250 2.057722 46 H 4.223785 4.805377 5.409637 2.567365 5.213724 47 H 3.538315 4.576948 6.401328 3.903326 5.931490 48 H 4.648421 3.724848 4.678737 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688052 0.000000 9 N 9.806952 12.012218 7.606819 0.000000 10 C 1.318931 1.355931 6.152062 10.862948 0.000000 11 C 2.201372 1.318656 5.760539 11.720513 2.082946 12 C 2.440303 3.587315 3.289153 9.910079 3.468032 13 C 3.198323 4.419679 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008190 5.715100 15 C 5.691046 6.889045 3.133098 10.287462 6.726722 16 C 4.971776 6.463469 1.301534 8.865648 6.189103 17 C 6.463481 8.097468 2.300813 7.744384 7.715986 18 C 5.740839 7.617401 1.376349 6.843740 7.045112 19 C 8.882403 11.095640 6.465063 1.159412 9.992796 20 C 6.220462 8.289003 2.455743 5.377785 7.515792 21 C 7.228963 9.254556 3.729604 4.819513 8.482166 22 C 7.971763 10.079790 4.867799 3.501346 9.180899 23 C 7.830726 10.036675 5.070828 2.586424 9.011667 24 C 6.910930 9.155638 4.228669 3.501574 8.108567 25 C 6.047316 8.245360 2.849237 4.820630 7.316270 26 C 3.621369 4.165714 4.409968 11.310401 4.258618 27 C 4.000783 4.543349 5.167452 11.524442 4.470027 28 C 4.963107 4.962412 6.510139 12.848781 5.124629 29 C 5.550501 5.068365 7.178637 13.908678 5.572929 30 C 5.280179 4.722967 6.658393 13.740030 5.398829 31 C 4.366487 4.258733 5.336325 12.503061 4.761985 32 H 2.094528 2.144695 6.882982 10.891781 1.077439 33 H 3.224364 2.146997 6.088919 12.467803 3.140531 34 H 3.497284 5.417261 1.961384 8.143442 4.744544 35 H 5.063414 5.866763 3.314893 10.914416 6.005929 36 H 7.351059 8.954548 3.340553 7.705684 8.581979 37 H 7.624785 9.511852 4.075896 5.620153 8.857936 38 H 8.841354 10.899474 5.825721 3.483152 10.018332 39 H 7.088656 9.347309 4.861799 3.484095 8.220962 40 H 5.505029 7.690697 2.492029 5.632001 6.768325 41 H 3.954500 4.918843 4.919463 10.749428 4.542462 42 H 6.461866 5.754192 8.247112 14.916533 6.338716 43 H 6.035441 5.191745 7.413518 14.629835 6.057306 44 H 3.283755 3.899734 3.763635 10.633759 4.107080 45 H 2.618415 4.195357 2.695664 8.930883 3.814472 46 H 5.622651 7.074700 2.924649 9.531972 6.711127 47 H 6.651960 7.841417 3.442851 10.486347 7.718237 48 H 5.879923 6.795550 4.132821 11.228177 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892109 2.503813 1.499648 2.477763 17 C 7.054228 4.644523 4.772244 3.903889 4.682935 18 C 6.703045 4.263524 4.238406 3.656517 4.326021 19 C 10.730337 8.835950 8.881191 8.881435 9.192135 20 C 7.544409 5.242683 5.249834 4.912719 5.438200 21 C 8.531346 6.309989 6.508885 6.131037 6.725140 22 C 9.485437 7.381137 7.567858 7.321314 7.829425 23 C 9.563957 7.548618 7.585049 7.508324 7.869331 24 C 8.698295 6.686759 6.541407 6.558245 6.809064 25 C 7.652504 5.486592 5.287215 5.200079 5.508867 26 C 3.289619 2.527682 1.516853 2.516189 3.004266 27 C 4.022650 3.635847 2.525830 3.555053 3.567989 28 C 4.603167 4.771014 3.793503 4.696192 4.572103 29 C 4.614864 5.106158 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702408 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824374 3.702339 4.709076 5.898128 34 H 4.704606 2.636445 1.919520 2.479564 3.009420 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918855 5.584728 5.821989 4.936894 5.688609 37 H 8.707614 6.489511 6.815497 6.306818 7.009136 38 H 10.311768 8.253923 8.534825 8.253655 8.805298 39 H 9.001662 7.130984 6.870016 7.025361 7.144858 40 H 7.109986 4.979858 4.552415 4.566403 4.737585 41 H 4.531187 3.894719 2.722396 3.780375 3.654314 42 H 5.438248 6.153161 5.413612 6.115855 6.037385 43 H 4.437422 5.042186 4.676268 5.095383 5.453637 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258273 6.734840 27 C 4.828128 7.187934 6.530314 10.534416 7.363126 28 C 6.071582 8.466925 7.874921 11.877297 8.739325 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135077 7.910539 12.682325 9.047120 31 C 4.500095 6.782022 6.560217 11.426452 7.714713 32 H 7.059186 8.501306 7.732636 10.104530 8.038568 33 H 5.474157 7.182703 7.017655 11.440413 8.010791 34 H 2.470421 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718488 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032639 2.677028 4.580286 2.144395 41 H 4.847976 7.102674 6.268744 9.801506 6.920581 42 H 7.580111 9.971406 9.579875 13.921221 10.586380 43 H 6.474589 8.684634 8.601611 13.555098 9.809004 44 H 3.044630 4.662577 4.599615 9.535422 5.744029 45 H 2.631748 3.929847 3.455194 7.854335 4.314523 46 H 2.745162 4.782406 4.140499 8.473155 5.014426 47 H 2.699092 4.526496 4.395805 9.382229 5.560875 48 H 3.427876 5.713613 5.374983 10.150577 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015554 9.053899 8.999617 7.885093 6.674488 27 C 8.706691 9.619033 9.369456 8.139121 7.046829 28 C 10.083677 11.000519 10.733006 9.484328 8.412921 29 C 10.820421 11.834015 11.694287 10.505166 9.356465 30 C 10.279636 11.387086 11.407703 10.316553 9.085714 31 C 8.923646 10.050483 10.126516 9.085005 7.826023 32 H 8.965836 9.529507 9.243784 8.345707 7.704898 33 H 8.978240 10.028570 10.214740 9.380375 8.252624 34 H 5.149310 6.027680 5.844190 4.703424 3.517934 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909842 4.235142 5.267314 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286478 9.087161 8.705451 7.418697 6.423829 42 H 11.894982 12.899916 12.734423 11.525894 10.396907 43 H 10.990501 12.148162 12.253547 11.212358 9.951684 44 H 6.707978 7.877715 8.206656 7.445518 6.197687 45 H 5.310483 6.355999 6.568126 5.796667 4.630894 46 H 6.362755 7.338489 7.212658 6.061756 4.842048 47 H 6.749221 7.894675 8.044745 7.085143 5.784564 48 H 7.780712 8.868344 8.852773 7.736756 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713049 6.259829 6.255391 33 H 3.393774 4.307315 4.736944 4.448333 3.557876 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234999 8.256615 9.528872 9.938513 9.113514 37 H 8.326260 9.154279 10.513634 11.135764 10.472781 38 H 10.034525 10.646488 12.028881 12.830317 12.335248 39 H 8.101092 8.172862 9.469757 10.584733 10.536163 40 H 5.845671 6.097727 7.445934 8.444759 8.270218 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360040 3.611738 4.716629 5.485257 5.324347 47 H 3.995957 4.611078 5.522624 5.912998 5.448144 48 H 2.664145 3.038887 3.795298 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416208 5.388148 5.246158 0.000000 35 H 2.804244 7.004625 4.399278 3.488798 0.000000 36 H 7.763655 9.348724 8.016792 5.250623 5.199769 37 H 9.098705 9.414679 9.050828 5.696866 6.828820 38 H 10.984098 10.350841 10.832964 7.057692 8.936628 39 H 9.377371 8.349953 9.752837 4.963944 8.038069 40 H 7.067283 7.169620 7.724665 2.691056 5.585014 41 H 3.358320 5.064694 5.006588 3.154340 4.414026 42 H 3.376735 6.943427 5.222100 6.904326 5.947149 43 H 2.129379 6.934121 3.784993 6.532446 4.530452 44 H 2.971936 5.153367 2.541339 3.533709 2.451207 45 H 4.131001 4.682234 3.705233 2.395410 3.255552 46 H 4.353274 7.438480 6.391900 2.552965 3.054030 47 H 4.500952 8.579706 6.691634 3.837357 2.508586 48 H 3.199571 7.595330 5.774869 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263629 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844841 10.138313 7.348466 5.422730 42 H 10.993716 12.213768 13.900991 11.566749 9.466279 43 H 9.610312 11.099082 13.062646 11.485723 9.182435 44 H 5.522598 6.719474 8.685154 7.983112 5.777177 45 H 4.826476 5.503124 7.206592 6.318460 4.272208 46 H 5.800023 6.802173 8.358548 6.287353 3.970859 47 H 5.429665 6.936627 8.818341 7.499769 5.133101 48 H 6.718199 8.072414 9.857035 7.990545 5.625143 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436924 6.187927 4.651631 4.331889 47 H 4.720229 6.816441 6.074744 4.766736 4.906389 48 H 3.315816 5.104010 4.705295 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467041410 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068521247 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3306 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1635. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.19D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000177 0.000005688 0.000002177 2 9 0.000002886 0.000004307 0.000002005 3 9 -0.000002730 -0.000002418 -0.000001285 4 8 -0.000001108 -0.000001328 -0.000000617 5 7 0.000004748 -0.000001136 -0.000000037 6 7 0.000004758 -0.000003771 -0.000000756 7 7 0.000007210 -0.000003161 -0.000000303 8 7 -0.000001450 0.000001240 0.000000328 9 7 -0.000003607 -0.000007488 -0.000003283 10 6 0.000006249 -0.000004774 -0.000001046 11 6 0.000006404 -0.000000757 0.000000400 12 6 0.000003063 0.000000476 0.000000598 13 6 0.000000325 0.000000802 0.000000293 14 6 -0.000001146 0.000003145 0.000001128 15 6 -0.000004042 0.000003396 0.000000819 16 6 -0.000001014 0.000003222 0.000001027 17 6 -0.000000201 0.000004041 0.000001505 18 6 -0.000001122 0.000001656 0.000000655 19 6 -0.000003272 -0.000005848 -0.000002735 20 6 -0.000001648 -0.000000221 -0.000000295 21 6 -0.000000841 -0.000000031 -0.000000145 22 6 -0.000001359 -0.000001867 -0.000000913 23 6 -0.000002692 -0.000003985 -0.000001834 24 6 -0.000003459 -0.000004231 -0.000002045 25 6 -0.000002919 -0.000002374 -0.000001240 26 6 0.000000158 0.000000875 0.000000310 27 6 -0.000001295 -0.000000835 -0.000000471 28 6 -0.000001372 -0.000000751 -0.000000394 29 6 -0.000000063 0.000001036 0.000000368 30 6 0.000001363 0.000002742 0.000001228 31 6 0.000001500 0.000002566 0.000001210 32 1 0.000006605 -0.000006696 -0.000001773 33 1 0.000006916 0.000000840 0.000001210 34 1 -0.000001318 -0.000001170 -0.000000635 35 1 -0.000000114 0.000004753 0.000001830 36 1 0.000000136 0.000004848 0.000001895 37 1 0.000000163 0.000001591 0.000000626 38 1 -0.000000782 -0.000001691 -0.000000764 39 1 -0.000004449 -0.000005858 -0.000002801 40 1 -0.000003522 -0.000002539 -0.000001415 41 1 -0.000002306 -0.000002248 -0.000001160 42 1 -0.000000184 0.000001056 0.000000381 43 1 0.000002411 0.000004167 0.000001895 44 1 0.000004091 0.000002345 0.000001403 45 1 0.000003152 0.000000082 0.000000421 46 1 -0.000005063 0.000001767 0.000000061 47 1 -0.000004998 0.000005043 0.000001332 48 1 -0.000004237 0.000003495 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007488 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000038 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -5.73D-11 DEPred=-1.75D-12 R= 3.28D+01 Trust test= 3.28D+01 RLast= 2.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-2.98983498D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003239 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 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0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000199 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.364219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103194 6.706962 2 9 0 -1.697968 11.030856 3.033319 3 9 0 2.321144 9.169682 -0.074240 4 8 0 1.177310 8.315302 4.492339 5 7 0 1.079645 11.286666 4.980768 6 7 0 2.365449 11.070319 5.325498 7 7 0 2.158572 13.025061 4.211877 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577038 4.015008 12.028599 10 6 0 2.968303 12.140090 4.844105 11 6 0 0.977251 12.448362 4.315574 12 6 0 0.046917 10.313799 5.240856 13 6 0 0.063484 9.133607 4.239504 14 6 0 -1.258128 8.319258 4.395880 15 6 0 -1.262501 7.089582 3.487093 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170523 7.374869 8.072295 18 6 0 -0.877202 7.027844 7.795476 19 6 0 2.820721 4.525153 11.313076 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209363 6.270747 10.078596 22 6 0 0.686370 5.659841 10.934076 23 6 0 1.889802 5.153201 10.432561 24 6 0 2.181355 5.264828 9.070383 25 6 0 1.275695 5.875476 8.223215 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221335 9.171605 1.995010 28 6 0 1.317704 9.627942 0.693630 29 6 0 0.424065 10.533393 0.153382 30 6 0 -0.604299 11.000360 0.960184 31 6 0 -0.697941 10.542411 2.259043 32 1 0 4.028998 12.289443 4.960269 33 1 0 0.037483 12.824267 3.946814 34 1 0 0.991858 7.854064 5.328288 35 1 0 -2.085133 8.975078 4.125309 36 1 0 -2.727351 7.232242 8.982024 37 1 0 -1.127562 6.672543 10.482518 38 1 0 0.464499 5.577952 11.988017 39 1 0 3.110655 4.872283 8.683979 40 1 0 1.494885 5.956670 7.169172 41 1 0 1.937675 8.464721 2.381699 42 1 0 0.534555 10.864834 -0.868150 43 1 0 -1.328843 11.713579 0.596339 44 1 0 -0.907554 10.831516 5.209449 45 1 0 0.199145 9.921033 6.243299 46 1 0 -0.412081 6.452170 3.721665 47 1 0 -2.178031 6.518117 3.627606 48 1 0 -1.197666 7.387408 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849531 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784556 0.000000 5 N 5.382599 3.401931 5.619258 3.012823 0.000000 6 N 6.201970 4.665512 5.724644 3.113831 1.348680 7 N 7.487690 4.498750 5.767251 4.819062 2.185702 8 N 2.551101 5.225477 7.390730 2.793672 4.523558 9 N 9.328373 12.568328 13.214638 9.002579 10.430048 10 C 7.364377 5.126737 5.782064 4.237970 2.077026 11 C 6.297009 3.287902 5.641477 4.141672 1.342573 12 C 3.966835 2.903793 5.893332 2.414965 1.442444 13 C 3.993450 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752977 3.991138 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243463 9.474305 4.990840 5.951747 18 C 2.538386 6.275022 8.760670 4.097473 5.467120 19 C 8.171588 11.458494 12.308217 7.974238 9.425897 20 C 3.975442 7.546958 9.488469 4.771023 6.242613 21 C 4.688198 8.631947 10.857595 6.108136 7.266969 22 C 6.059623 9.846564 11.669383 6.984874 8.201079 23 C 6.749036 10.107804 11.256600 6.767034 8.246077 24 C 6.283987 9.205562 9.944424 5.592136 7.362150 25 C 4.971895 7.896558 8.988466 4.458909 6.311330 26 C 5.204108 2.363733 3.615437 2.349630 2.869891 27 C 6.352219 3.613478 2.343370 2.640426 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602998 29 C 7.740921 3.611721 2.347430 4.930908 4.929590 30 C 6.833823 2.344127 3.602726 4.781191 4.368379 31 C 5.531203 1.355778 4.055056 3.669359 3.334894 32 H 8.283865 6.172140 6.164086 4.913743 3.115231 33 H 6.208939 2.657553 5.894063 4.682687 2.125883 34 H 4.138776 4.753320 5.717094 0.972596 3.451266 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132755 10.547839 6.047865 6.851396 37 H 4.410473 8.649324 11.383076 6.625204 7.512066 38 H 6.753044 10.705001 12.721859 8.011639 9.059214 39 H 7.106785 9.642657 9.787613 5.758650 7.680045 40 H 4.915172 7.283334 7.967005 3.581820 5.776712 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889390 43 H 7.269886 2.557583 4.499277 5.745251 5.020586 44 H 3.696812 2.323797 6.411205 3.345479 2.051443 45 H 3.624945 3.890336 6.706617 2.569248 2.057722 46 H 4.223798 4.805381 5.409648 2.567366 5.213727 47 H 3.538344 4.576948 6.401332 3.903326 5.931490 48 H 4.648437 3.724853 4.678739 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688062 0.000000 9 N 9.806984 12.012253 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862986 0.000000 11 C 2.201372 1.318656 5.760547 11.720541 2.082946 12 C 2.440303 3.587314 3.289160 9.910094 3.468032 13 C 3.198325 4.419680 2.953896 9.960678 4.224033 14 C 4.643581 5.818271 2.463264 10.008186 5.715101 15 C 5.691048 6.889047 3.133088 10.287442 6.726724 16 C 4.971775 6.463465 1.301534 8.865647 6.189101 17 C 6.463458 8.097441 2.300813 7.744383 7.715962 18 C 5.740835 7.617396 1.376349 6.843739 7.045109 19 C 8.882430 11.095670 6.465061 1.159412 9.992829 20 C 6.220469 8.289009 2.455742 5.377784 7.515800 21 C 7.228935 9.254526 3.729601 4.819513 8.482136 22 C 7.971746 10.079772 4.867796 3.501345 9.180881 23 C 7.830748 10.036698 5.070827 2.586424 9.011693 24 C 6.910991 9.155699 4.228669 3.501574 8.108634 25 C 6.047374 8.245415 2.849238 4.820629 7.316330 26 C 3.621369 4.165714 4.409970 11.310404 4.258618 27 C 4.000783 4.543351 5.167454 11.524441 4.470027 28 C 4.963106 4.962412 6.510140 12.848780 5.124628 29 C 5.550499 5.068363 7.178638 13.908679 5.572926 30 C 5.280177 4.722963 6.658394 13.740034 5.398825 31 C 4.366485 4.258730 5.336327 12.503066 4.761982 32 H 2.094528 2.144695 6.882995 10.891824 1.077439 33 H 3.224364 2.146997 6.088925 12.467828 3.140531 34 H 3.497294 5.417269 1.961385 8.143443 4.744553 35 H 5.063415 5.866761 3.314894 10.914416 6.005929 36 H 7.351030 8.954513 3.340553 7.705682 8.581947 37 H 7.624724 9.511786 4.075891 5.620153 8.857870 38 H 8.841316 10.899434 5.825718 3.483151 10.018291 39 H 7.088751 9.347403 4.861800 3.484095 8.221065 40 H 5.505128 7.690788 2.492032 5.632002 6.768425 41 H 3.954502 4.918846 4.919464 10.749425 4.542464 42 H 6.461863 5.754189 8.247113 14.916533 6.338712 43 H 6.035438 5.191740 7.413520 14.629840 6.057301 44 H 3.283755 3.899733 3.763639 10.633774 4.107080 45 H 2.618415 4.195357 2.695674 8.930900 3.814472 46 H 5.622656 7.074706 2.924633 9.531945 6.711133 47 H 6.651962 7.841417 3.442842 10.486327 7.718239 48 H 5.879923 6.795550 4.132811 11.228154 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054201 4.644501 4.772235 3.903890 4.682944 18 C 6.703039 4.263518 4.238403 3.656516 4.326018 19 C 10.730361 8.835964 8.881194 8.881432 9.192117 20 C 7.544413 5.242684 5.249833 4.912717 5.438191 21 C 8.531318 6.309966 6.508871 6.131032 6.725139 22 C 9.485420 7.381123 7.567848 7.321309 7.829420 23 C 9.563976 7.548628 7.585052 7.508321 7.869315 24 C 8.698347 6.686794 6.541423 6.558244 6.809038 25 C 7.652552 5.486627 5.287232 5.200079 5.508843 26 C 3.289620 2.527682 1.516853 2.516190 3.004269 27 C 4.022652 3.635847 2.525830 3.555055 3.567993 28 C 4.603168 4.771013 3.793503 4.696193 4.572108 29 C 4.614864 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118994 6.635858 7.563648 33 H 1.077243 2.824373 3.702339 4.709074 5.898128 34 H 4.704612 2.636448 1.919520 2.479562 3.009413 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918822 5.584702 5.821979 4.936895 5.688621 37 H 8.707554 6.489465 6.815470 6.306811 7.009144 38 H 10.311732 8.253896 8.534807 8.253650 8.805297 39 H 9.001741 7.131037 6.870043 7.025361 7.144826 40 H 7.110065 4.979919 4.552449 4.566404 4.737549 41 H 4.531190 3.894719 2.722396 3.780376 3.654317 42 H 5.438248 6.153161 5.413612 6.115856 6.037390 43 H 4.437419 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213098 46 H 6.183631 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192007 5.722788 10.258275 6.734839 27 C 4.828128 7.187931 6.530313 10.534415 7.363125 28 C 6.071583 8.466922 7.874919 11.877296 8.739323 29 C 6.522917 8.911640 8.507865 12.898902 9.517924 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782014 6.560214 11.426456 7.714713 32 H 7.059185 8.501282 7.732634 10.104568 8.038577 33 H 5.474150 7.182675 7.017647 11.440434 8.010793 34 H 2.470419 4.214244 3.203599 7.088305 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102672 6.268742 9.801503 6.920579 42 H 7.580111 9.971402 9.579874 13.921221 10.586379 43 H 6.474587 8.684626 8.601608 13.555102 9.809004 44 H 3.044622 4.662551 4.599606 9.535434 5.744029 45 H 2.631744 3.929822 3.455187 7.854350 4.314526 46 H 2.745160 4.782412 4.140492 8.473129 5.014412 47 H 2.699095 4.526514 4.395807 9.382210 5.560869 48 H 3.427876 5.713622 5.374980 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015541 9.053888 8.999619 7.885106 6.674503 27 C 8.706678 9.619022 9.369455 8.139131 7.046841 28 C 10.083664 11.000507 10.733004 9.484338 8.412932 29 C 10.820408 11.834005 11.694287 10.505177 9.356477 30 C 10.279623 11.387076 11.407705 10.316566 9.085727 31 C 8.923633 10.050473 10.126519 9.085020 7.826038 32 H 8.965806 9.529489 9.243813 8.345780 7.704964 33 H 8.978213 10.028553 10.214756 9.380419 8.252664 34 H 5.149296 6.027669 5.844190 4.703437 3.517950 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909846 4.235144 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286466 9.087149 8.705448 7.418706 6.423840 42 H 11.894970 12.899905 12.734423 11.525905 10.396918 43 H 10.990488 12.148153 12.253550 11.212373 9.951698 44 H 6.707956 7.877701 8.206665 7.445548 6.197717 45 H 5.310458 6.355984 6.568139 5.796706 4.630935 46 H 6.362749 7.338477 7.212635 6.061722 4.842015 47 H 6.749230 7.894677 8.044729 7.085111 5.784534 48 H 7.780709 8.868337 8.852755 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138749 5.137767 5.713047 6.259825 6.255386 33 H 3.393774 4.307317 4.736946 4.448333 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234992 8.256611 9.528869 9.938508 9.113506 37 H 8.326235 9.154257 10.513612 11.135741 10.472757 38 H 10.034507 10.646470 12.028864 12.830300 12.335232 39 H 8.101116 8.172883 9.469776 10.584754 10.536187 40 H 5.845700 6.097753 7.445957 8.444782 8.270243 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611747 4.716640 5.485268 5.324356 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388158 5.246162 0.000000 35 H 2.804243 7.004625 4.399274 3.488797 0.000000 36 H 7.763646 9.348692 8.016757 5.250616 5.199770 37 H 9.098680 9.414611 9.050771 5.696842 6.828815 38 H 10.984082 10.350798 10.832930 7.057675 8.936625 39 H 9.377396 8.350068 9.752905 4.963968 8.038073 40 H 7.067310 7.169728 7.724733 2.691095 5.585018 41 H 3.358320 5.064697 5.006591 3.154340 4.414026 42 H 3.376735 6.943423 5.222101 6.904326 5.947148 43 H 2.129379 6.934116 3.784990 6.532446 4.530451 44 H 2.971938 5.153366 2.541338 3.533710 2.451206 45 H 4.131001 4.682233 3.705232 2.395412 3.255555 46 H 4.353281 7.438487 6.391903 2.552957 3.054030 47 H 4.500953 8.579709 6.691631 3.837352 2.508585 48 H 3.199576 7.595330 5.774870 3.652636 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175926 8.844820 10.138295 7.348485 5.422756 42 H 10.993711 12.213746 13.900974 11.566769 9.466301 43 H 9.610302 11.099057 13.062630 11.485747 9.182460 44 H 5.522568 6.719428 8.685128 7.983158 5.777227 45 H 4.826447 5.503072 7.206563 6.318519 4.272278 46 H 5.800031 6.802176 8.358541 6.287310 3.970811 47 H 5.429688 6.936652 8.818352 7.499725 5.133052 48 H 6.718211 8.072418 9.857031 7.990512 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371532 6.436935 6.187935 4.651630 4.331887 47 H 4.720232 6.816444 6.074745 4.766734 4.906389 48 H 3.315813 5.104015 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6469326908 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070806676 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3327 2859. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3326. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000025 0.000005697 0.000002232 2 9 0.000002908 0.000004261 0.000002023 3 9 -0.000002766 -0.000002422 -0.000001241 4 8 -0.000001009 -0.000001354 -0.000000726 5 7 0.000004773 -0.000001378 0.000000310 6 7 0.000004352 -0.000003667 -0.000001095 7 7 0.000007638 -0.000002911 -0.000000262 8 7 -0.000001495 0.000001280 0.000000339 9 7 -0.000003580 -0.000007481 -0.000003273 10 6 0.000006235 -0.000004671 -0.000001024 11 6 0.000006410 -0.000001249 0.000000401 12 6 0.000003239 0.000000756 0.000000642 13 6 0.000000143 0.000000750 0.000000391 14 6 -0.000001095 0.000003221 0.000001004 15 6 -0.000004052 0.000003354 0.000000786 16 6 -0.000000708 0.000003102 0.000001285 17 6 -0.000000290 0.000004000 0.000001524 18 6 -0.000001037 0.000001808 0.000000314 19 6 -0.000003476 -0.000005732 -0.000002898 20 6 -0.000001621 -0.000000252 -0.000000347 21 6 -0.000000885 -0.000000064 -0.000000016 22 6 -0.000001236 -0.000001988 -0.000000915 23 6 -0.000002545 -0.000004056 -0.000001805 24 6 -0.000003444 -0.000004210 -0.000001839 25 6 -0.000002869 -0.000002360 -0.000001282 26 6 0.000000147 0.000000825 0.000000415 27 6 -0.000001250 -0.000000875 -0.000000499 28 6 -0.000001339 -0.000000708 -0.000000539 29 6 -0.000000077 0.000001003 0.000000432 30 6 0.000001379 0.000002743 0.000001213 31 6 0.000001392 0.000002697 0.000001159 32 1 0.000006590 -0.000006699 -0.000001791 33 1 0.000006803 0.000000957 0.000001149 34 1 -0.000001341 -0.000001209 -0.000000572 35 1 -0.000000128 0.000004781 0.000001808 36 1 0.000000094 0.000004857 0.000001882 37 1 0.000000125 0.000001530 0.000000615 38 1 -0.000000818 -0.000001719 -0.000000792 39 1 -0.000004463 -0.000005793 -0.000002800 40 1 -0.000003516 -0.000002490 -0.000001397 41 1 -0.000002286 -0.000002291 -0.000001142 42 1 -0.000000185 0.000001051 0.000000393 43 1 0.000002439 0.000004152 0.000001906 44 1 0.000004075 0.000002347 0.000001403 45 1 0.000003098 0.000000065 0.000000381 46 1 -0.000005047 0.000001777 0.000000073 47 1 -0.000005009 0.000005046 0.000001345 48 1 -0.000004249 0.000003520 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007638 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000311 RMS 0.000000067 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 4.00D-11 DEPred=-1.36D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 8.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-9.35411222D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09445 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24370 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85112 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93438 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34746 0.00000 0.00000 0.00000 0.00000 -1.34746 D15 2.79713 0.00000 0.00000 0.00000 0.00000 2.79713 D16 0.75015 -0.00000 0.00000 0.00000 0.00000 0.75016 D17 1.70792 0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00000 -0.00000 -0.43068 D19 -2.47765 -0.00000 0.00000 -0.00000 -0.00000 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 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3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000349 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-4.225268D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902605 8.103147 6.706950 2 9 0 -1.697957 11.030878 3.033335 3 9 0 2.321109 9.169659 -0.074258 4 8 0 1.177300 8.315288 4.492328 5 7 0 1.079677 11.286649 4.980765 6 7 0 2.365480 11.070280 5.325485 7 7 0 2.158627 13.025027 4.211871 8 7 0 -0.480508 7.326313 6.511780 9 7 0 3.577059 4.015072 12.028620 10 6 0 2.968348 12.140042 4.844093 11 6 0 0.977298 12.448346 4.315573 12 6 0 0.046935 10.313797 5.240857 13 6 0 0.063481 9.133606 4.239503 14 6 0 -1.258138 8.319271 4.395886 15 6 0 -1.262534 7.089601 3.487089 16 6 0 -1.427903 7.895382 5.824326 17 6 0 -2.170545 7.374820 8.072280 18 6 0 -0.877211 7.027832 7.795474 19 6 0 2.820736 4.525202 11.313093 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209409 6.270669 10.078583 22 6 0 0.686330 5.659778 10.934068 23 6 0 1.889811 5.153234 10.432573 24 6 0 2.181405 5.264939 9.070411 25 6 0 1.275739 5.875570 8.223238 26 6 0 0.192749 9.629654 2.811894 27 6 0 1.221315 9.171594 1.995000 28 6 0 1.317680 9.627932 0.693620 29 6 0 0.424048 10.533393 0.153381 30 6 0 -0.604304 11.000373 0.960191 31 6 0 -0.697942 10.542423 2.259050 32 1 0 4.029046 12.289378 4.960250 33 1 0 0.037534 12.824268 3.946819 34 1 0 0.991852 7.854058 5.328282 35 1 0 -2.085138 8.975103 4.125325 36 1 0 -2.727381 7.232171 8.982001 37 1 0 -1.127647 6.672388 10.482491 38 1 0 0.464425 5.577827 11.987996 39 1 0 3.110743 4.872467 8.684022 40 1 0 1.494963 5.956823 7.169206 41 1 0 1.937649 8.464700 2.381683 42 1 0 0.534534 10.864835 -0.868152 43 1 0 -1.328842 11.713601 0.596353 44 1 0 -0.907528 10.831528 5.209455 45 1 0 0.199161 9.921027 6.243299 46 1 0 -0.412115 6.452182 3.721645 47 1 0 -2.178066 6.518142 3.627612 48 1 0 -1.197712 7.387435 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849560 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647061 4.215471 4.784554 0.000000 5 N 5.382654 3.401934 5.619258 3.012821 0.000000 6 N 6.202019 4.665514 5.724645 3.113825 1.348680 7 N 7.487749 4.498758 5.767249 4.819057 2.185702 8 N 2.551101 5.225472 7.390729 2.793668 4.523542 9 N 9.328375 12.568313 13.214645 9.002578 10.430005 10 C 7.364431 5.126742 5.782064 4.237964 2.077026 11 C 6.297069 3.287908 5.641474 4.141668 1.342573 12 C 3.966886 2.903792 5.893333 2.414966 1.442444 13 C 3.993470 2.856072 4.868955 1.405047 2.493535 14 C 2.844644 3.066398 5.789331 2.437350 3.822668 15 C 3.752947 3.991134 5.463729 2.909571 5.033113 16 C 1.731166 4.206412 7.104377 2.955947 4.301191 17 C 1.711870 6.243482 9.474307 4.990852 5.951790 18 C 2.538386 6.275028 8.760671 4.097479 5.467130 19 C 8.171589 11.458482 12.308224 7.974238 9.425859 20 C 3.975443 7.546957 9.488472 4.771027 6.242607 21 C 4.688196 8.631969 10.857617 6.108164 7.267017 22 C 6.059623 9.846579 11.669404 6.984898 8.201109 23 C 6.749037 10.107794 11.256607 6.767036 8.246048 24 C 6.283990 9.205531 9.944413 5.592111 7.362065 25 C 4.971899 7.896528 8.988452 4.458879 6.311247 26 C 5.204123 2.363733 3.615437 2.349629 2.869891 27 C 6.352225 3.613478 2.343370 2.640424 3.661736 28 C 7.503060 4.066521 1.344068 4.021557 4.602999 29 C 7.740929 3.611721 2.347430 4.930906 4.929592 30 C 6.833838 2.344127 3.602726 4.781191 4.368382 31 C 5.531222 1.355778 4.055056 3.669358 3.334896 32 H 8.283916 6.172146 6.164087 4.913736 3.115231 33 H 6.209003 2.657561 5.894059 4.682686 2.125883 34 H 4.138788 4.753319 5.717095 0.972596 3.451255 35 H 2.844881 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132778 10.547841 6.047879 6.851450 37 H 4.410471 8.649371 11.383112 6.625251 7.512167 38 H 6.753042 10.705028 12.721891 8.011674 9.059275 39 H 7.106789 9.642607 9.787586 5.758603 7.679913 40 H 4.915179 7.283282 7.966970 3.581751 5.776571 41 H 6.501286 4.497505 2.583729 2.248394 3.931252 42 H 8.764874 4.498131 2.587613 5.970602 5.889392 43 H 7.269904 2.557584 4.499277 5.745250 5.020590 44 H 3.696875 2.323794 6.411203 3.345481 2.051442 45 H 3.624998 3.890334 6.706619 2.569252 2.057722 46 H 4.223775 4.805374 5.409628 2.567363 5.213722 47 H 3.538293 4.576949 6.401325 3.903325 5.931490 48 H 4.648408 3.724844 4.678736 3.271843 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850178 6.688046 0.000000 9 N 9.806931 12.012194 7.606819 0.000000 10 C 1.318931 1.355931 6.152054 10.862924 0.000000 11 C 2.201372 1.318656 5.760533 11.720493 2.082946 12 C 2.440303 3.587315 3.289148 9.910067 3.468032 13 C 3.198322 4.419679 2.953890 9.960671 4.224031 14 C 4.643578 5.818272 2.463266 10.008192 5.715100 15 C 5.691045 6.889045 3.133106 10.287475 6.726721 16 C 4.971778 6.463472 1.301534 8.865648 6.189105 17 C 6.463499 8.097489 2.300813 7.744384 7.716006 18 C 5.740843 7.617406 1.376349 6.843740 7.045117 19 C 8.882384 11.095619 6.465063 1.159412 9.992774 20 C 6.220458 8.289000 2.455743 5.377785 7.515788 21 C 7.228987 9.254580 3.729606 4.819513 8.482191 22 C 7.971779 10.079805 4.867800 3.501345 9.180916 23 C 7.830711 10.036659 5.070829 2.586423 9.011650 24 C 6.910886 9.155594 4.228669 3.501574 8.108520 25 C 6.047273 8.245319 2.849236 4.820629 7.316226 26 C 3.621368 4.165714 4.409966 11.310399 4.258618 27 C 4.000781 4.543349 5.167452 11.524442 4.470026 28 C 4.963107 4.962413 6.510139 12.848783 5.124629 29 C 5.550501 5.068367 7.178636 13.908677 5.572931 30 C 5.280180 4.722969 6.658391 13.740027 5.398831 31 C 4.366487 4.258734 5.336323 12.503057 4.761986 32 H 2.094528 2.144695 6.882973 10.891753 1.077439 33 H 3.224364 2.146996 6.088916 12.467786 3.140531 34 H 3.497277 5.417256 1.961383 8.143442 4.744537 35 H 5.063413 5.866764 3.314892 10.914415 6.005929 36 H 7.351083 8.954575 3.340553 7.705685 8.582005 37 H 7.624834 9.511903 4.075899 5.620152 8.857988 38 H 8.841386 10.899506 5.825723 3.483151 10.018366 39 H 7.088587 9.347240 4.861797 3.484095 8.220886 40 H 5.504957 7.690630 2.492027 5.632000 6.768250 41 H 3.954499 4.918842 4.919462 10.749430 4.542460 42 H 6.461866 5.754194 8.247111 14.916533 6.338718 43 H 6.035442 5.191748 7.413517 14.629831 6.057308 44 H 3.283755 3.899734 3.763632 10.633748 4.107081 45 H 2.618416 4.195358 2.695657 8.930870 3.814473 46 H 5.622648 7.074697 2.924660 9.531991 6.711123 47 H 6.651958 7.841417 3.442858 10.486361 7.718236 48 H 5.879923 6.795549 4.132828 11.228192 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866803 3.896903 2.549980 1.529058 0.000000 16 C 5.365707 2.892112 2.503814 1.499648 2.477762 17 C 7.054249 4.644540 4.772250 3.903889 4.682928 18 C 6.703050 4.263529 4.238409 3.656518 4.326022 19 C 10.730319 8.835940 8.881188 8.881437 9.192148 20 C 7.544407 5.242682 5.249834 4.912720 5.438206 21 C 8.531368 6.310006 6.508895 6.131040 6.725140 22 C 9.485451 7.381149 7.567867 7.321317 7.829429 23 C 9.563944 7.548610 7.585048 7.508327 7.869342 24 C 8.698258 6.686734 6.541396 6.558246 6.809082 25 C 7.652470 5.486566 5.287202 5.200080 5.508884 26 C 3.289619 2.527682 1.516853 2.516189 3.004264 27 C 4.022649 3.635847 2.525830 3.555052 3.567987 28 C 4.603166 4.771014 3.793503 4.696190 4.572100 29 C 4.614864 5.106158 4.334260 5.072567 5.081129 30 C 3.982044 4.384017 3.832055 4.406791 4.702405 31 C 3.266229 3.081929 2.546905 3.134053 3.707940 32 H 3.123147 4.454084 5.118992 6.635855 7.563643 33 H 1.077243 2.824374 3.702340 4.709079 5.898129 34 H 4.704601 2.636442 1.919519 2.479565 3.009426 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918881 5.584748 5.821997 4.936893 5.688599 37 H 8.707661 6.489547 6.815517 6.306823 7.009130 38 H 10.311796 8.253944 8.534838 8.253659 8.805298 39 H 9.001603 7.130944 6.869996 7.025360 7.144882 40 H 7.109927 4.979812 4.552389 4.566403 4.737612 41 H 4.531186 3.894719 2.722396 3.780373 3.654311 42 H 5.438249 6.153161 5.413612 6.115853 6.037381 43 H 4.437423 5.042186 4.676268 5.095382 5.453634 44 H 2.639260 1.086292 2.183255 2.663880 4.134560 45 H 3.272456 1.087350 2.157229 2.846450 4.213101 46 H 6.183624 4.175021 2.772075 2.157864 1.088362 47 H 6.752550 4.686170 3.498513 2.163464 1.088353 48 H 5.818361 4.236235 2.805408 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714140 3.015038 2.496366 3.708429 1.398898 22 C 5.964676 4.392372 3.763908 2.446755 2.417185 23 C 6.305755 5.195471 4.257326 1.427011 2.791363 24 C 5.521178 4.938353 3.753451 2.446544 2.417685 25 C 4.140543 3.761304 2.479089 3.709139 1.398283 26 C 3.835226 6.192018 5.722793 10.258271 6.734841 27 C 4.828127 7.187937 6.530316 10.534417 7.363128 28 C 6.071581 8.466927 7.874922 11.877299 8.739326 29 C 6.522917 8.911647 8.507868 12.898901 9.517926 30 C 5.829159 8.135082 7.910540 12.682323 9.047121 31 C 4.500096 6.782028 6.560219 11.426449 7.714713 32 H 7.059187 8.501325 7.732640 10.104506 8.038563 33 H 5.474163 7.182724 7.017661 11.440397 8.010790 34 H 2.470422 4.214255 3.203605 7.088304 3.802836 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825388 2.718485 2.721970 4.570562 2.155807 38 H 6.851481 5.050255 4.634625 2.667530 3.396653 39 H 6.157530 5.876052 4.619404 2.667717 3.397224 40 H 3.756309 4.032642 2.677029 4.580285 2.144395 41 H 4.847975 7.102675 6.268745 9.801508 6.920583 42 H 7.580110 9.971408 9.579876 13.921221 10.586381 43 H 6.474590 8.684640 8.601613 13.555094 9.809005 44 H 3.044636 4.662597 4.599621 9.535412 5.744030 45 H 2.631751 3.929866 3.455199 7.854323 4.314522 46 H 2.745163 4.782402 4.140504 8.473173 5.014437 47 H 2.699090 4.526481 4.395802 9.382241 5.560878 48 H 3.427876 5.713606 5.374985 10.150591 6.475078 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421644 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015564 9.053907 8.999617 7.885083 6.674478 27 C 8.706701 9.619042 9.369457 8.139113 7.046820 28 C 10.083687 11.000528 10.733008 9.484322 8.412914 29 C 10.820430 11.834024 11.694288 10.505158 9.356457 30 C 10.279645 11.387094 11.407702 10.316543 9.085704 31 C 8.923656 10.050490 10.126515 9.084994 7.826012 32 H 8.965862 9.529524 9.243765 8.345654 7.704850 33 H 8.978261 10.028583 10.214729 9.380343 8.252594 34 H 5.149321 6.027689 5.844191 4.703414 3.517922 35 H 6.802470 8.064204 8.377845 7.511497 6.139665 36 H 2.909839 4.235140 5.267315 5.289045 4.294305 37 H 1.080593 2.125985 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863052 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286489 9.087170 8.705454 7.418691 6.423821 42 H 11.894991 12.899924 12.734424 11.525887 10.396899 43 H 10.990510 12.148170 12.253545 11.212348 9.951674 44 H 6.707996 7.877726 8.206649 7.445495 6.197665 45 H 5.310503 6.356011 6.568117 5.796638 4.630864 46 H 6.362759 7.338496 7.212675 6.061782 4.842073 47 H 6.749213 7.894672 8.044756 7.085166 5.784587 48 H 7.780714 8.868350 8.852787 7.736776 6.467229 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713049 6.259831 6.255393 33 H 3.393774 4.307315 4.736944 4.448333 3.557878 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038894 36 H 7.235005 8.256618 9.528875 9.938516 9.113520 37 H 8.326279 9.154297 10.513651 11.135781 10.472800 38 H 10.034538 10.646502 12.028895 12.830331 12.335261 39 H 8.101074 8.172847 9.469743 10.584717 10.536145 40 H 5.845649 6.097708 7.445917 8.444741 8.270198 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263414 45 H 3.443759 4.433338 5.668856 6.124758 5.451768 46 H 3.360035 3.611730 4.716621 5.485249 5.324341 47 H 3.995956 4.611076 5.522621 5.912996 5.448142 48 H 2.664144 3.038886 3.795296 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388140 5.246156 0.000000 35 H 2.804244 7.004624 4.399281 3.488799 0.000000 36 H 7.763663 9.348750 8.016817 5.250629 5.199768 37 H 9.098725 9.414733 9.050872 5.696884 6.828824 38 H 10.984111 10.350877 10.832990 7.057705 8.936630 39 H 9.377352 8.349869 9.752786 4.963927 8.038066 40 H 7.067262 7.169540 7.724615 2.691026 5.585011 41 H 3.358320 5.064693 5.006588 3.154340 4.414025 42 H 3.376735 6.943429 5.222100 6.904326 5.947149 43 H 2.129379 6.934124 3.784995 6.532446 4.530452 44 H 2.971934 5.153367 2.541339 3.533708 2.451207 45 H 4.131000 4.682234 3.705233 2.395407 3.255550 46 H 4.353269 7.438475 6.391898 2.552971 3.054029 47 H 4.500952 8.579704 6.691637 3.837360 2.508587 48 H 3.199568 7.595330 5.774869 3.652653 2.478185 36 37 38 39 40 36 H 0.000000 37 H 2.263620 0.000000 38 H 4.686202 2.449348 0.000000 39 H 6.304021 4.943496 4.291477 0.000000 40 H 4.768745 4.285787 4.942305 2.466017 0.000000 41 H 8.175930 8.844858 10.138327 7.348452 5.422711 42 H 10.993719 12.213785 13.901004 11.566735 9.466263 43 H 9.610318 11.099100 13.062659 11.485704 9.182416 44 H 5.522621 6.719509 8.685174 7.983077 5.777139 45 H 4.826498 5.503165 7.206615 6.318416 4.272156 46 H 5.800016 6.802170 8.358552 6.287385 3.970895 47 H 5.429647 6.936608 8.818332 7.499802 5.133139 48 H 6.718189 8.072410 9.857037 7.990570 5.625168 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371516 6.436916 6.187921 4.651632 4.331892 47 H 4.720227 6.816439 6.074743 4.766738 4.906389 48 H 3.315817 5.104006 4.705290 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389094 0.0704138 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6465563787 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067043668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000013 -0.000021 0.000026 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000324 0.000005669 0.000002160 2 9 0.000002875 0.000004355 0.000001990 3 9 -0.000002712 -0.000002414 -0.000001311 4 8 -0.000001186 -0.000001313 -0.000000500 5 7 0.000004746 -0.000001077 -0.000000281 6 7 0.000004983 -0.000003768 -0.000000509 7 7 0.000007010 -0.000003307 -0.000000370 8 7 -0.000001414 0.000001272 0.000000264 9 7 -0.000003655 -0.000007468 -0.000003313 10 6 0.000006222 -0.000004866 -0.000001085 11 6 0.000006455 -0.000000423 0.000000505 12 6 0.000002983 0.000000281 0.000000552 13 6 0.000000456 0.000000845 0.000000241 14 6 -0.000001193 0.000003098 0.000001218 15 6 -0.000004025 0.000003436 0.000000859 16 6 -0.000001191 0.000003253 0.000000843 17 6 -0.000000224 0.000004081 0.000001547 18 6 -0.000001197 0.000001548 0.000000814 19 6 -0.000003131 -0.000005932 -0.000002634 20 6 -0.000001661 -0.000000214 -0.000000223 21 6 -0.000000840 -0.000000018 -0.000000185 22 6 -0.000001427 -0.000001800 -0.000000934 23 6 -0.000002747 -0.000003964 -0.000001818 24 6 -0.000003478 -0.000004239 -0.000002159 25 6 -0.000002893 -0.000002394 -0.000001237 26 6 0.000000174 0.000000904 0.000000243 27 6 -0.000001299 -0.000000829 -0.000000469 28 6 -0.000001384 -0.000000796 -0.000000310 29 6 -0.000000054 0.000001070 0.000000318 30 6 0.000001344 0.000002747 0.000001237 31 6 0.000001536 0.000002498 0.000001228 32 1 0.000006588 -0.000006690 -0.000001770 33 1 0.000006937 0.000000778 0.000001223 34 1 -0.000001304 -0.000001131 -0.000000701 35 1 -0.000000104 0.000004732 0.000001844 36 1 0.000000166 0.000004841 0.000001906 37 1 0.000000186 0.000001629 0.000000627 38 1 -0.000000775 -0.000001679 -0.000000736 39 1 -0.000004432 -0.000005885 -0.000002808 40 1 -0.000003526 -0.000002556 -0.000001425 41 1 -0.000002321 -0.000002216 -0.000001174 42 1 -0.000000182 0.000001059 0.000000371 43 1 0.000002395 0.000004175 0.000001893 44 1 0.000004088 0.000002337 0.000001402 45 1 0.000003189 0.000000090 0.000000450 46 1 -0.000005078 0.000001758 0.000000052 47 1 -0.000004993 0.000005041 0.000001324 48 1 -0.000004228 0.000003479 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007468 RMS 0.000002799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000396 RMS 0.000000088 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= 7.28D-12 DEPred=-4.23D-11 R=-1.72D-01 Trust test=-1.72D-01 RLast= 1.51D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 ITU= -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-1.61057006D-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: 0.43564 0.56436 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003194 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -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 0.000197 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-4.856262D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103173 6.706957 2 9 0 -1.697962 11.030866 3.033326 3 9 0 2.321128 9.169672 -0.074249 4 8 0 1.177306 8.315295 4.492334 5 7 0 1.079659 11.286658 4.980767 6 7 0 2.365463 11.070302 5.325491 7 7 0 2.158595 13.025047 4.211874 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577047 4.015036 12.028609 10 6 0 2.968322 12.140069 4.844098 11 6 0 0.977271 12.448355 4.315575 12 6 0 0.046926 10.313797 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258132 8.319263 4.395883 15 6 0 -1.262516 7.089590 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170532 7.374847 8.072288 18 6 0 -0.877206 7.027838 7.795475 19 6 0 2.820727 4.525174 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209383 6.270713 10.078590 22 6 0 0.686352 5.659814 10.934073 23 6 0 1.889806 5.153215 10.432566 24 6 0 2.181376 5.264876 9.070396 25 6 0 1.275714 5.875517 8.223225 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995005 28 6 0 1.317694 9.627938 0.693625 29 6 0 0.424058 10.533393 0.153382 30 6 0 -0.604301 11.000366 0.960187 31 6 0 -0.697941 10.542417 2.259047 32 1 0 4.029019 12.289415 4.960258 33 1 0 0.037504 12.824267 3.946818 34 1 0 0.991856 7.854060 5.328285 35 1 0 -2.085135 8.975089 4.125316 36 1 0 -2.727364 7.232211 8.982014 37 1 0 -1.127599 6.672476 10.482506 38 1 0 0.464466 5.577897 11.988008 39 1 0 3.110693 4.872363 8.683998 40 1 0 1.494919 5.956737 7.169187 41 1 0 1.937664 8.464711 2.381691 42 1 0 0.534545 10.864835 -0.868151 43 1 0 -1.328842 11.713589 0.596346 44 1 0 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6.243471 9.474306 4.990845 5.951766 18 C 2.538386 6.275024 8.760671 4.097476 5.467125 19 C 8.171588 11.458488 12.308221 7.974238 9.425880 20 C 3.975443 7.546957 9.488471 4.771025 6.242611 21 C 4.688197 8.631956 10.857605 6.108149 7.266990 22 C 6.059623 9.846570 11.669393 6.984885 8.201093 23 C 6.749036 10.107799 11.256604 6.767035 8.246064 24 C 6.283988 9.205548 9.944420 5.592126 7.362113 25 C 4.971897 7.896545 8.988461 4.458896 6.311294 26 C 5.204115 2.363733 3.615437 2.349629 2.869891 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929591 30 C 6.833829 2.344127 3.602726 4.781191 4.368380 31 C 5.531211 1.355778 4.055056 3.669359 3.334894 32 H 8.283888 6.172141 6.164085 4.913740 3.115231 33 H 6.208966 2.657555 5.894063 4.682688 2.125883 34 H 4.138782 4.753320 5.717095 0.972596 3.451262 35 H 2.844880 2.359780 6.090103 3.348664 4.011368 36 H 2.442369 7.132765 10.547840 6.047871 6.851420 37 H 4.410472 8.649344 11.383092 6.625225 7.512111 38 H 6.753043 10.705012 12.721874 8.011655 9.059241 39 H 7.106787 9.642635 9.787603 5.758630 7.679987 40 H 4.915175 7.283311 7.966991 3.581790 5.776651 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889391 43 H 7.269894 2.557584 4.499277 5.745250 5.020587 44 H 3.696839 2.323796 6.411205 3.345480 2.051442 45 H 3.624969 3.890335 6.706618 2.569249 2.057722 46 H 4.223788 4.805379 5.409640 2.567365 5.213725 47 H 3.538322 4.576948 6.401329 3.903326 5.931490 48 H 4.648424 3.724850 4.678737 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688055 0.000000 9 N 9.806962 12.012228 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862960 0.000000 11 C 2.201372 1.318656 5.760540 11.720520 2.082946 12 C 2.440303 3.587315 3.289155 9.910082 3.468032 13 C 3.198323 4.419680 2.953893 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008189 5.715101 15 C 5.691047 6.889046 3.133096 10.287457 6.726723 16 C 4.971777 6.463468 1.301534 8.865647 6.189103 17 C 6.463477 8.097462 2.300813 7.744383 7.715982 18 C 5.740840 7.617400 1.376349 6.843739 7.045113 19 C 8.882411 11.095649 6.465062 1.159412 9.992806 20 C 6.220465 8.289005 2.455743 5.377784 7.515796 21 C 7.228959 9.254550 3.729604 4.819513 8.482161 22 C 7.971762 10.079787 4.867798 3.501345 9.180898 23 C 7.830733 10.036682 5.070828 2.586423 9.011676 24 C 6.910946 9.155654 4.228669 3.501574 8.108585 25 C 6.047331 8.245374 2.849237 4.820629 7.316286 26 C 3.621367 4.165714 4.409968 11.310402 4.258617 27 C 4.000781 4.543350 5.167453 11.524442 4.470026 28 C 4.963105 4.962413 6.510140 12.848782 5.124627 29 C 5.550499 5.068364 7.178637 13.908679 5.572927 30 C 5.280176 4.722965 6.658393 13.740031 5.398826 31 C 4.366485 4.258731 5.336325 12.503062 4.761982 32 H 2.094528 2.144695 6.882986 10.891795 1.077439 33 H 3.224364 2.146997 6.088920 12.467809 3.140531 34 H 3.497287 5.417264 1.961385 8.143443 4.744547 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351054 8.954539 3.340553 7.705683 8.581973 37 H 7.624773 9.511837 4.075894 5.620152 8.857923 38 H 8.841348 10.899466 5.825720 3.483151 10.018325 39 H 7.088680 9.347332 4.861799 3.484095 8.220988 40 H 5.505054 7.690720 2.492030 5.632001 6.768350 41 H 3.954500 4.918845 4.919463 10.749428 4.542462 42 H 6.461863 5.754190 8.247112 14.916534 6.338713 43 H 6.035439 5.191742 7.413519 14.629836 6.057302 44 H 3.283755 3.899733 3.763635 10.633761 4.107080 45 H 2.618415 4.195357 2.695667 8.930886 3.814472 46 H 5.622653 7.074703 2.924645 9.531965 6.711129 47 H 6.651960 7.841417 3.442849 10.486342 7.718237 48 H 5.879922 6.795550 4.132818 11.228171 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892108 2.503813 1.499648 2.477763 17 C 7.054222 4.644518 4.772242 3.903889 4.682937 18 C 6.703044 4.263522 4.238406 3.656516 4.326020 19 C 10.730343 8.835953 8.881192 8.881434 9.192130 20 C 7.544411 5.242683 5.249834 4.912719 5.438198 21 C 8.531340 6.309983 6.508882 6.131036 6.725140 22 C 9.485433 7.381134 7.567856 7.321313 7.829424 23 C 9.563962 7.548620 7.585050 7.508324 7.869327 24 C 8.698308 6.686767 6.541411 6.558245 6.809058 25 C 7.652516 5.486600 5.287219 5.200079 5.508861 26 C 3.289620 2.527682 1.516853 2.516190 3.004267 27 C 4.022652 3.635847 2.525830 3.555053 3.567990 28 C 4.603168 4.771014 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702340 4.709076 5.898129 34 H 4.704608 2.636445 1.919520 2.479563 3.009419 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918847 5.584722 5.821987 4.936894 5.688611 37 H 8.707600 6.489500 6.815491 6.306816 7.009138 38 H 10.311760 8.253916 8.534821 8.253654 8.805298 39 H 9.001681 7.130996 6.870022 7.025361 7.144851 40 H 7.110005 4.979872 4.552423 4.566404 4.737577 41 H 4.531189 3.894719 2.722396 3.780375 3.654314 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708429 1.398897 22 C 5.964675 4.392373 3.763908 2.446755 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709139 1.398283 26 C 3.835225 6.192012 5.722790 10.258273 6.734840 27 C 4.828128 7.187934 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874921 11.877298 8.739325 29 C 6.522917 8.911643 8.507867 12.898902 9.517925 30 C 5.829158 8.135075 7.910538 12.682326 9.047120 31 C 4.500094 6.782020 6.560216 11.426452 7.714713 32 H 7.059186 8.501302 7.732638 10.104543 8.038572 33 H 5.474155 7.182695 7.017652 11.440417 8.010791 34 H 2.470421 4.214249 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934293 37 H 4.825384 2.718489 2.721969 4.570563 2.155807 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667716 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920582 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684632 8.601610 13.555099 9.809004 44 H 3.044628 4.662570 4.599612 9.535423 5.744028 45 H 2.631748 3.929841 3.455192 7.854337 4.314523 46 H 2.745161 4.782407 4.140497 8.473148 5.014423 47 H 2.699093 4.526500 4.395805 9.382224 5.560874 48 H 3.427876 5.713615 5.374982 10.150572 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015551 9.053897 8.999618 7.885096 6.674492 27 C 8.706688 9.619031 9.369457 8.139124 7.046832 28 C 10.083674 11.000516 10.733006 9.484332 8.412925 29 C 10.820418 11.834013 11.694288 10.505170 9.356469 30 C 10.279633 11.387084 11.407704 10.316556 9.085717 31 C 8.923643 10.050480 10.126517 9.085009 7.826027 32 H 8.965832 9.529506 9.243794 8.345727 7.704916 33 H 8.978232 10.028565 10.214744 9.380386 8.252633 34 H 5.149307 6.027678 5.844191 4.703428 3.517938 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286476 9.087159 8.705451 7.418700 6.423832 42 H 11.894979 12.899914 12.734424 11.525898 10.396911 43 H 10.990498 12.148160 12.253548 11.212362 9.951688 44 H 6.707972 7.877710 8.206657 7.445524 6.197693 45 H 5.310477 6.355995 6.568129 5.796676 4.630903 46 H 6.362753 7.338486 7.212653 6.061749 4.842041 47 H 6.749223 7.894676 8.044741 7.085136 5.784558 48 H 7.780711 8.868342 8.852769 7.736751 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137765 5.713047 6.259826 6.255387 33 H 3.393775 4.307318 4.736947 4.448335 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038893 36 H 7.234998 8.256614 9.528871 9.938511 9.113512 37 H 8.326254 9.154274 10.513629 11.135759 10.472776 38 H 10.034521 10.646485 12.028878 12.830314 12.335244 39 H 8.101098 8.172868 9.469762 10.584738 10.536169 40 H 5.845678 6.097734 7.445940 8.444765 8.270224 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360042 3.611740 4.716632 5.485261 5.324350 47 H 3.995957 4.611079 5.522624 5.912999 5.448144 48 H 2.664145 3.038886 3.795298 4.214916 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388151 5.246160 0.000000 35 H 2.804244 7.004624 4.399276 3.488798 0.000000 36 H 7.763653 9.348719 8.016782 5.250622 5.199769 37 H 9.098699 9.414666 9.050813 5.696861 6.828819 38 H 10.984094 10.350834 10.832955 7.057689 8.936627 39 H 9.377377 8.349983 9.752853 4.963950 8.038070 40 H 7.067289 7.169647 7.724681 2.691065 5.585015 41 H 3.358320 5.064695 5.006591 3.154340 4.414025 42 H 3.376735 6.943423 5.222102 6.904326 5.947148 43 H 2.129379 6.934117 3.784993 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255553 46 H 4.353276 7.438482 6.391902 2.552963 3.054030 47 H 4.500953 8.579707 6.691633 3.837356 2.508586 48 H 3.199573 7.595329 5.774870 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844837 10.138310 7.348471 5.422737 42 H 10.993715 12.213763 13.900987 11.566755 9.466285 43 H 9.610309 11.099076 13.062642 11.485729 9.182441 44 H 5.522590 6.719462 8.685146 7.983122 5.777187 45 H 4.826470 5.503113 7.206585 6.318473 4.272224 46 H 5.800025 6.802173 8.358546 6.287343 3.970848 47 H 5.429670 6.936633 8.818343 7.499759 5.133091 48 H 6.718202 8.072415 9.857034 7.990538 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371525 6.436928 6.187930 4.651631 4.331889 47 H 4.720230 6.816442 6.074744 4.766735 4.906389 48 H 3.315814 5.104011 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467757120 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069236934 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000008 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2669. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 456. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000124 0.000005674 0.000002234 2 9 0.000002901 0.000004287 0.000002007 3 9 -0.000002757 -0.000002413 -0.000001256 4 8 -0.000001062 -0.000001332 -0.000000652 5 7 0.000004756 -0.000001386 0.000000158 6 7 0.000004518 -0.000003679 -0.000000908 7 7 0.000007558 -0.000003101 -0.000000251 8 7 -0.000001431 0.000001285 0.000000252 9 7 -0.000003678 -0.000007424 -0.000003356 10 6 0.000006199 -0.000004630 -0.000001110 11 6 0.000006439 -0.000000953 0.000000442 12 6 0.000003190 0.000000627 0.000000603 13 6 0.000000234 0.000000744 0.000000346 14 6 -0.000001139 0.000003184 0.000001086 15 6 -0.000004055 0.000003401 0.000000822 16 6 -0.000000884 0.000003151 0.000001137 17 6 -0.000000340 0.000004053 0.000001526 18 6 -0.000001114 0.000001728 0.000000490 19 6 -0.000003125 -0.000005960 -0.000002584 20 6 -0.000001605 -0.000000261 -0.000000271 21 6 -0.000000908 -0.000000029 -0.000000088 22 6 -0.000001410 -0.000001876 -0.000000892 23 6 -0.000002675 -0.000003984 -0.000001879 24 6 -0.000003436 -0.000004209 -0.000002059 25 6 -0.000002894 -0.000002353 -0.000001305 26 6 0.000000147 0.000000851 0.000000372 27 6 -0.000001245 -0.000000870 -0.000000502 28 6 -0.000001332 -0.000000745 -0.000000478 29 6 -0.000000080 0.000001034 0.000000397 30 6 0.000001370 0.000002742 0.000001218 31 6 0.000001409 0.000002658 0.000001178 32 1 0.000006566 -0.000006706 -0.000001781 33 1 0.000006797 0.000000909 0.000001156 34 1 -0.000001335 -0.000001186 -0.000000616 35 1 -0.000000110 0.000004760 0.000001818 36 1 0.000000131 0.000004851 0.000001883 37 1 0.000000163 0.000001562 0.000000617 38 1 -0.000000794 -0.000001711 -0.000000740 39 1 -0.000004430 -0.000005841 -0.000002799 40 1 -0.000003523 -0.000002517 -0.000001399 41 1 -0.000002293 -0.000002269 -0.000001147 42 1 -0.000000182 0.000001053 0.000000384 43 1 0.000002427 0.000004156 0.000001904 44 1 0.000004062 0.000002352 0.000001401 45 1 0.000003128 0.000000068 0.000000411 46 1 -0.000005046 0.000001760 0.000000067 47 1 -0.000004998 0.000005045 0.000001335 48 1 -0.000004240 0.000003504 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007558 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000019 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 1.27D-11 DEPred=-4.86D-11 R=-2.62D-01 Trust test=-2.62D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-3.41773774D-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= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-9.692513D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902595 8.103167 6.706955 2 9 0 -1.697961 11.030869 3.033328 3 9 0 2.321124 9.169669 -0.074251 4 8 0 1.177304 8.315294 4.492333 5 7 0 1.079663 11.286656 4.980767 6 7 0 2.365467 11.070296 5.325491 7 7 0 2.158605 13.025041 4.211874 8 7 0 -0.480508 7.326306 6.511777 9 7 0 3.577051 4.015046 12.028611 10 6 0 2.968329 12.140062 4.844099 11 6 0 0.977279 12.448352 4.315574 12 6 0 0.046927 10.313797 5.240857 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262521 7.089593 3.487090 16 6 0 -1.427901 7.895380 5.824325 17 6 0 -2.170536 7.374840 8.072286 18 6 0 -0.877208 7.027837 7.795475 19 6 0 2.820730 4.525182 11.313086 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209390 6.270702 10.078588 22 6 0 0.686347 5.659805 10.934071 23 6 0 1.889808 5.153221 10.432568 24 6 0 2.181384 5.264893 9.070400 25 6 0 1.275720 5.875531 8.223228 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221323 9.171598 1.995004 28 6 0 1.317691 9.627936 0.693624 29 6 0 0.424055 10.533393 0.153382 30 6 0 -0.604302 11.000368 0.960188 31 6 0 -0.697942 10.542418 2.259047 32 1 0 4.029026 12.289404 4.960259 33 1 0 0.037513 12.824267 3.946817 34 1 0 0.991854 7.854060 5.328284 35 1 0 -2.085136 8.975093 4.125318 36 1 0 -2.727369 7.232201 8.982011 37 1 0 -1.127611 6.672453 10.482502 38 1 0 0.464456 5.577880 11.988005 39 1 0 3.110706 4.872390 8.684004 40 1 0 1.494930 5.956759 7.169191 41 1 0 1.937660 8.464708 2.381690 42 1 0 0.534543 10.864835 -0.868151 43 1 0 -1.328842 11.713592 0.596347 44 1 0 -0.907539 10.831522 5.209452 45 1 0 0.199154 9.921029 6.243299 46 1 0 -0.412101 6.452176 3.721653 47 1 0 -2.178052 6.518132 3.627609 48 1 0 -1.197692 7.387423 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849548 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647056 4.215471 4.784555 0.000000 5 N 5.382630 3.401933 5.619258 3.012822 0.000000 6 N 6.201998 4.665513 5.724645 3.113828 1.348680 7 N 7.487724 4.498755 5.767250 4.819059 2.185702 8 N 2.551101 5.225475 7.390729 2.793670 4.523549 9 N 9.328374 12.568319 13.214642 9.002578 10.430022 10 C 7.364408 5.126740 5.782064 4.237967 2.077026 11 C 6.297044 3.287905 5.641475 4.141670 1.342573 12 C 3.966865 2.903793 5.893333 2.414965 1.442444 13 C 3.993461 2.856072 4.868955 1.405047 2.493535 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752960 3.991136 5.463733 2.909570 5.033113 16 C 1.731166 4.206410 7.104378 2.955947 4.301188 17 C 1.711870 6.243474 9.474306 4.990847 5.951772 18 C 2.538386 6.275025 8.760671 4.097476 5.467126 19 C 8.171589 11.458487 12.308220 7.974238 9.425874 20 C 3.975443 7.546958 9.488471 4.771025 6.242609 21 C 4.688197 8.631960 10.857608 6.108152 7.266996 22 C 6.059623 9.846573 11.669395 6.984887 8.201096 23 C 6.749037 10.107798 11.256603 6.767035 8.246059 24 C 6.283989 9.205544 9.944417 5.592121 7.362100 25 C 4.971898 7.896541 8.988457 4.458891 6.311281 26 C 5.204117 2.363733 3.615437 2.349629 2.869891 27 C 6.352223 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021558 4.602999 29 C 7.740926 3.611721 2.347430 4.930907 4.929592 30 C 6.833832 2.344127 3.602726 4.781191 4.368381 31 C 5.531214 1.355778 4.055056 3.669359 3.334895 32 H 8.283894 6.172144 6.164087 4.913739 3.115231 33 H 6.208976 2.657557 5.894060 4.682686 2.125883 34 H 4.138783 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132768 10.547840 6.047873 6.851427 37 H 4.410472 8.649351 11.383096 6.625231 7.512124 38 H 6.753043 10.705016 12.721877 8.011659 9.059248 39 H 7.106787 9.642628 9.787597 5.758622 7.679967 40 H 4.915176 7.283304 7.966984 3.581780 5.776630 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587613 5.970602 5.889392 43 H 7.269897 2.557584 4.499277 5.745250 5.020588 44 H 3.696848 2.323795 6.411204 3.345480 2.051443 45 H 3.624975 3.890335 6.706618 2.569250 2.057722 46 H 4.223784 4.805377 5.409637 2.567365 5.213724 47 H 3.538315 4.576948 6.401328 3.903326 5.931490 48 H 4.648421 3.724848 4.678737 3.271839 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688052 0.000000 9 N 9.806952 12.012218 7.606818 0.000000 10 C 1.318931 1.355931 6.152062 10.862948 0.000000 11 C 2.201372 1.318656 5.760538 11.720512 2.082946 12 C 2.440303 3.587315 3.289153 9.910078 3.468032 13 C 3.198323 4.419679 2.953893 9.960673 4.224032 14 C 4.643579 5.818272 2.463265 10.008189 5.715100 15 C 5.691046 6.889045 3.133098 10.287462 6.726722 16 C 4.971777 6.463469 1.301534 8.865648 6.189103 17 C 6.463482 8.097469 2.300813 7.744384 7.715987 18 C 5.740839 7.617401 1.376349 6.843740 7.045113 19 C 8.882402 11.095639 6.465063 1.159412 9.992796 20 C 6.220462 8.289003 2.455743 5.377784 7.515792 21 C 7.228964 9.254557 3.729604 4.819513 8.482167 22 C 7.971764 10.079790 4.867799 3.501345 9.180900 23 C 7.830726 10.036674 5.070828 2.586423 9.011667 24 C 6.910929 9.155637 4.228669 3.501574 8.108566 25 C 6.047315 8.245359 2.849237 4.820629 7.316269 26 C 3.621368 4.165714 4.409968 11.310401 4.258618 27 C 4.000782 4.543349 5.167452 11.524441 4.470027 28 C 4.963107 4.962412 6.510139 12.848781 5.124629 29 C 5.550501 5.068365 7.178637 13.908677 5.572929 30 C 5.280179 4.722966 6.658392 13.740030 5.398829 31 C 4.366486 4.258732 5.336325 12.503061 4.761984 32 H 2.094528 2.144695 6.882982 10.891781 1.077439 33 H 3.224364 2.146997 6.088919 12.467802 3.140531 34 H 3.497284 5.417261 1.961384 8.143442 4.744544 35 H 5.063414 5.866763 3.314893 10.914416 6.005929 36 H 7.351060 8.954548 3.340554 7.705684 8.581980 37 H 7.624787 9.511853 4.075896 5.620152 8.857937 38 H 8.841355 10.899475 5.825721 3.483151 10.018333 39 H 7.088654 9.347307 4.861799 3.484095 8.220960 40 H 5.505028 7.690696 2.492029 5.632001 6.768323 41 H 3.954500 4.918843 4.919463 10.749427 4.542462 42 H 6.461865 5.754191 8.247112 14.916533 6.338716 43 H 6.035441 5.191745 7.413518 14.629834 6.057305 44 H 3.283755 3.899733 3.763635 10.633758 4.107080 45 H 2.618415 4.195357 2.695664 8.930882 3.814472 46 H 5.622652 7.074701 2.924649 9.531972 6.711127 47 H 6.651960 7.841417 3.442851 10.486347 7.718237 48 H 5.879923 6.795549 4.132821 11.228176 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892109 2.503814 1.499648 2.477763 17 C 7.054229 4.644524 4.772244 3.903889 4.682935 18 C 6.703045 4.263524 4.238407 3.656517 4.326021 19 C 10.730336 8.835950 8.881191 8.881435 9.192135 20 C 7.544409 5.242682 5.249834 4.912719 5.438200 21 C 8.531347 6.309989 6.508885 6.131037 6.725140 22 C 9.485437 7.381137 7.567859 7.321314 7.829425 23 C 9.563957 7.548617 7.585049 7.508325 7.869331 24 C 8.698295 6.686759 6.541407 6.558245 6.809064 25 C 7.652504 5.486591 5.287214 5.200079 5.508867 26 C 3.289619 2.527682 1.516853 2.516189 3.004266 27 C 4.022650 3.635847 2.525830 3.555053 3.567989 28 C 4.603167 4.771014 3.793503 4.696192 4.572103 29 C 4.614864 5.106158 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824374 3.702340 4.709076 5.898128 34 H 4.704606 2.636444 1.919520 2.479564 3.009420 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918856 5.584728 5.821989 4.936894 5.688609 37 H 8.707616 6.489512 6.815497 6.306818 7.009136 38 H 10.311769 8.253923 8.534825 8.253655 8.805298 39 H 9.001660 7.130982 6.870015 7.025360 7.144859 40 H 7.109985 4.979856 4.552414 4.566403 4.737586 41 H 4.531187 3.894719 2.722396 3.780374 3.654314 42 H 5.438249 6.153161 5.413612 6.115855 6.037385 43 H 4.437421 5.042186 4.676268 5.095383 5.453637 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192014 5.722791 10.258272 6.734840 27 C 4.828128 7.187935 6.530314 10.534416 7.363126 28 C 6.071582 8.466925 7.874921 11.877297 8.739325 29 C 6.522917 8.911645 8.507867 12.898901 9.517925 30 C 5.829158 8.135077 7.910539 12.682325 9.047120 31 C 4.500095 6.782022 6.560217 11.426451 7.714713 32 H 7.059186 8.501307 7.732637 10.104530 8.038568 33 H 5.474157 7.182703 7.017655 11.440412 8.010791 34 H 2.470421 4.214251 3.203602 7.088304 3.802834 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718488 2.721969 4.570563 2.155807 38 H 6.851480 5.050257 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032639 2.677028 4.580286 2.144395 41 H 4.847976 7.102674 6.268744 9.801506 6.920581 42 H 7.580111 9.971406 9.579875 13.921221 10.586380 43 H 6.474589 8.684634 8.601611 13.555097 9.809004 44 H 3.044630 4.662577 4.599615 9.535421 5.744029 45 H 2.631748 3.929847 3.455194 7.854334 4.314523 46 H 2.745162 4.782406 4.140499 8.473155 5.014426 47 H 2.699092 4.526495 4.395805 9.382229 5.560875 48 H 3.427876 5.713613 5.374982 10.150577 6.475071 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015554 9.053899 8.999617 7.885092 6.674488 27 C 8.706691 9.619034 9.369456 8.139121 7.046829 28 C 10.083677 11.000519 10.733006 9.484328 8.412921 29 C 10.820421 11.834016 11.694287 10.505166 9.356465 30 C 10.279636 11.387086 11.407703 10.316552 9.085713 31 C 8.923646 10.050483 10.126516 9.085005 7.826023 32 H 8.965837 9.529508 9.243784 8.345706 7.704897 33 H 8.978240 10.028570 10.214740 9.380374 8.252623 34 H 5.149310 6.027681 5.844190 4.703424 3.517934 35 H 6.802469 8.064203 8.377845 7.511499 6.139667 36 H 2.909842 4.235142 5.267314 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136467 1.079650 41 H 8.286479 9.087161 8.705451 7.418697 6.423829 42 H 11.894982 12.899916 12.734423 11.525894 10.396907 43 H 10.990501 12.148163 12.253547 11.212358 9.951684 44 H 6.707979 7.877715 8.206655 7.445517 6.197686 45 H 5.310484 6.355999 6.568126 5.796666 4.630893 46 H 6.362754 7.338488 7.212658 6.061757 4.842049 47 H 6.749221 7.894675 8.044745 7.085143 5.784565 48 H 7.780712 8.868344 8.852773 7.736757 6.467211 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713049 6.259829 6.255390 33 H 3.393774 4.307315 4.736945 4.448333 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.235000 8.256615 9.528872 9.938513 9.113514 37 H 8.326260 9.154280 10.513634 11.135765 10.472782 38 H 10.034525 10.646489 12.028882 12.830318 12.335249 39 H 8.101091 8.172862 9.469756 10.584732 10.536162 40 H 5.845670 6.097726 7.445934 8.444758 8.270217 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360040 3.611738 4.716629 5.485258 5.324348 47 H 3.995957 4.611078 5.522624 5.912998 5.448144 48 H 2.664145 3.038886 3.795297 4.214915 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416208 5.388148 5.246158 0.000000 35 H 2.804244 7.004625 4.399278 3.488798 0.000000 36 H 7.763656 9.348725 8.016792 5.250623 5.199769 37 H 9.098706 9.414681 9.050829 5.696866 6.828821 38 H 10.984099 10.350842 10.832964 7.057692 8.936628 39 H 9.377370 8.349951 9.752835 4.963944 8.038069 40 H 7.067282 7.169618 7.724664 2.691055 5.585014 41 H 3.358320 5.064694 5.006589 3.154340 4.414025 42 H 3.376735 6.943427 5.222100 6.904326 5.947149 43 H 2.129379 6.934121 3.784993 6.532446 4.530452 44 H 2.971936 5.153367 2.541339 3.533709 2.451207 45 H 4.131001 4.682234 3.705233 2.395409 3.255552 46 H 4.353275 7.438480 6.391900 2.552965 3.054030 47 H 4.500952 8.579706 6.691634 3.837357 2.508586 48 H 3.199572 7.595330 5.774869 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263629 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466017 0.000000 41 H 8.175928 8.844842 10.138313 7.348465 5.422729 42 H 10.993716 12.213769 13.900991 11.566749 9.466279 43 H 9.610312 11.099082 13.062647 11.485722 9.182434 44 H 5.522598 6.719474 8.685154 7.983110 5.777175 45 H 4.826476 5.503125 7.206592 6.318459 4.272206 46 H 5.800022 6.802172 8.358547 6.287354 3.970860 47 H 5.429665 6.936627 8.818341 7.499770 5.133103 48 H 6.718199 8.072414 9.857035 7.990546 5.625143 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436925 6.187927 4.651631 4.331889 47 H 4.720229 6.816441 6.074744 4.766736 4.906389 48 H 3.315815 5.104010 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467169430 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068649266 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000003 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000147 0.000005695 0.000002199 2 9 0.000002895 0.000004299 0.000002001 3 9 -0.000002736 -0.000002416 -0.000001277 4 8 -0.000001092 -0.000001328 -0.000000623 5 7 0.000004769 -0.000001223 0.000000025 6 7 0.000004666 -0.000003737 -0.000000805 7 7 0.000007348 -0.000003144 -0.000000276 8 7 -0.000001459 0.000001236 0.000000325 9 7 -0.000003682 -0.000007437 -0.000003355 10 6 0.000006229 -0.000004721 -0.000001075 11 6 0.000006392 -0.000000831 0.000000418 12 6 0.000003113 0.000000534 0.000000595 13 6 0.000000294 0.000000780 0.000000306 14 6 -0.000001147 0.000003157 0.000001107 15 6 -0.000004045 0.000003400 0.000000821 16 6 -0.000000957 0.000003190 0.000001067 17 6 -0.000000227 0.000004043 0.000001511 18 6 -0.000001101 0.000001678 0.000000595 19 6 -0.000003021 -0.000006018 -0.000002495 20 6 -0.000001629 -0.000000238 -0.000000271 21 6 -0.000000862 -0.000000008 -0.000000193 22 6 -0.000001497 -0.000001805 -0.000000866 23 6 -0.000002757 -0.000003941 -0.000001915 24 6 -0.000003438 -0.000004217 -0.000002192 25 6 -0.000002971 -0.000002347 -0.000001258 26 6 0.000000155 0.000000871 0.000000326 27 6 -0.000001277 -0.000000845 -0.000000478 28 6 -0.000001359 -0.000000751 -0.000000417 29 6 -0.000000068 0.000001037 0.000000374 30 6 0.000001364 0.000002740 0.000001227 31 6 0.000001465 0.000002597 0.000001206 32 1 0.000006591 -0.000006699 -0.000001774 33 1 0.000006873 0.000000864 0.000001190 34 1 -0.000001324 -0.000001176 -0.000000629 35 1 -0.000000115 0.000004756 0.000001827 36 1 0.000000136 0.000004854 0.000001889 37 1 0.000000183 0.000001585 0.000000630 38 1 -0.000000767 -0.000001698 -0.000000728 39 1 -0.000004424 -0.000005880 -0.000002791 40 1 -0.000003520 -0.000002548 -0.000001395 41 1 -0.000002302 -0.000002253 -0.000001157 42 1 -0.000000184 0.000001055 0.000000381 43 1 0.000002414 0.000004162 0.000001897 44 1 0.000004078 0.000002344 0.000001402 45 1 0.000003144 0.000000077 0.000000419 46 1 -0.000005058 0.000001765 0.000000063 47 1 -0.000004999 0.000005043 0.000001333 48 1 -0.000004238 0.000003497 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007437 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000041 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= 2.17D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-4.06158578D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00000 -0.00000 -1.34747 D15 2.79713 -0.00000 0.00000 -0.00000 -0.00000 2.79713 D16 0.75015 0.00000 0.00000 -0.00000 -0.00000 0.75015 D17 1.70791 -0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 0.00000 0.00000 -0.00000 -0.00000 -0.43068 D19 -2.47765 0.00000 0.00000 -0.00000 -0.00000 -2.47765 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000238 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.939928D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103198 6.706964 2 9 0 -1.697970 11.030853 3.033316 3 9 0 2.321149 9.169684 -0.074238 4 8 0 1.177311 8.315304 4.492341 5 7 0 1.079642 11.286668 4.980769 6 7 0 2.365445 11.070323 5.325502 7 7 0 2.158569 13.025063 4.211879 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577038 4.015003 12.028596 10 6 0 2.968299 12.140093 4.844110 11 6 0 0.977248 12.448363 4.315574 12 6 0 0.046914 10.313800 5.240856 13 6 0 0.063484 9.133607 4.239505 14 6 0 -1.258128 8.319256 4.395880 15 6 0 -1.262498 7.089580 3.487093 16 6 0 -1.427897 7.895378 5.824323 17 6 0 -2.170521 7.374873 8.072296 18 6 0 -0.877201 7.027845 7.795476 19 6 0 2.820721 4.525149 11.313073 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209358 6.270755 10.078597 22 6 0 0.686375 5.659848 10.934077 23 6 0 1.889802 5.153199 10.432559 24 6 0 2.181350 5.264817 9.070380 25 6 0 1.275691 5.875466 8.223212 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221337 9.171606 1.995011 28 6 0 1.317707 9.627943 0.693631 29 6 0 0.424067 10.533392 0.153382 30 6 0 -0.604298 11.000358 0.960182 31 6 0 -0.697942 10.542410 2.259042 32 1 0 4.028994 12.289447 4.960276 33 1 0 0.037481 12.824266 3.946811 34 1 0 0.991858 7.854064 5.328289 35 1 0 -2.085133 8.975076 4.125307 36 1 0 -2.727348 7.232248 8.982026 37 1 0 -1.127552 6.672560 10.482520 38 1 0 0.464507 5.577965 11.988018 39 1 0 3.110646 4.872264 8.683973 40 1 0 1.494877 5.956654 7.169167 41 1 0 1.937677 8.464723 2.381701 42 1 0 0.534557 10.864834 -0.868150 43 1 0 -1.328843 11.713576 0.596337 44 1 0 -0.907557 10.831516 5.209447 45 1 0 0.199141 9.921034 6.243299 46 1 0 -0.412078 6.452169 3.721667 47 1 0 -2.178028 6.518114 3.627606 48 1 0 -1.197662 7.387406 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647047 4.215471 4.784556 0.000000 5 N 5.382594 3.401932 5.619258 3.012823 0.000000 6 N 6.201964 4.665513 5.724646 3.113831 1.348680 7 N 7.487684 4.498752 5.767250 4.819061 2.185702 8 N 2.551101 5.225478 7.390729 2.793671 4.523559 9 N 9.328373 12.568330 13.214635 9.002578 10.430050 10 C 7.364371 5.126739 5.782065 4.237970 2.077026 11 C 6.297004 3.287903 5.641476 4.141671 1.342573 12 C 3.966830 2.903793 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752980 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955946 4.301183 17 C 1.711870 6.243461 9.474305 4.990838 5.951742 18 C 2.538386 6.275022 8.760669 4.097471 5.467118 19 C 8.171588 11.458496 12.308214 7.974237 9.425899 20 C 3.975442 7.546959 9.488467 4.771022 6.242613 21 C 4.688198 8.631945 10.857592 6.108132 7.266963 22 C 6.059624 9.846563 11.669379 6.984871 8.201075 23 C 6.749035 10.107805 11.256597 6.767033 8.246079 24 C 6.283986 9.205565 9.944424 5.592138 7.362158 25 C 4.971895 7.896562 8.988466 4.458911 6.311337 26 C 5.204107 2.363733 3.615437 2.349630 2.869891 27 C 6.352218 3.613479 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929591 30 C 6.833822 2.344127 3.602726 4.781191 4.368380 31 C 5.531201 1.355778 4.055056 3.669359 3.334895 32 H 8.283858 6.172142 6.164088 4.913743 3.115231 33 H 6.208935 2.657553 5.894060 4.682686 2.125883 34 H 4.138775 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132753 10.547838 6.047863 6.851390 37 H 4.410473 8.649320 11.383071 6.625198 7.512055 38 H 6.753045 10.704998 12.721855 8.011635 9.059206 39 H 7.106785 9.642662 9.787614 5.758654 7.680057 40 H 4.915171 7.283339 7.967007 3.581826 5.776725 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889391 43 H 7.269885 2.557583 4.499277 5.745251 5.020587 44 H 3.696808 2.323797 6.411205 3.345479 2.051443 45 H 3.624939 3.890336 6.706617 2.569248 2.057722 46 H 4.223801 4.805382 5.409650 2.567366 5.213727 47 H 3.538349 4.576948 6.401333 3.903327 5.931490 48 H 4.648440 3.724853 4.678739 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688063 0.000000 9 N 9.806985 12.012255 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862987 0.000000 11 C 2.201372 1.318656 5.760548 11.720544 2.082946 12 C 2.440303 3.587314 3.289162 9.910097 3.468032 13 C 3.198325 4.419680 2.953896 9.960678 4.224033 14 C 4.643581 5.818272 2.463264 10.008185 5.715102 15 C 5.691049 6.889047 3.133086 10.287439 6.726725 16 C 4.971774 6.463464 1.301534 8.865646 6.189100 17 C 6.463452 8.097436 2.300813 7.744383 7.715956 18 C 5.740833 7.617394 1.376349 6.843739 7.045106 19 C 8.882431 11.095672 6.465061 1.159412 9.992829 20 C 6.220467 8.289008 2.455742 5.377784 7.515798 21 C 7.228926 9.254519 3.729601 4.819513 8.482127 22 C 7.971739 10.079766 4.867796 3.501345 9.180874 23 C 7.830748 10.036699 5.070826 2.586424 9.011693 24 C 6.910998 9.155706 4.228669 3.501574 8.108642 25 C 6.047381 8.245422 2.849238 4.820629 7.316338 26 C 3.621370 4.165714 4.409970 11.310404 4.258619 27 C 4.000784 4.543350 5.167453 11.524439 4.470029 28 C 4.963108 4.962413 6.510140 12.848778 5.124630 29 C 5.550501 5.068364 7.178638 13.908678 5.572928 30 C 5.280179 4.722965 6.658394 13.740034 5.398828 31 C 4.366487 4.258731 5.336327 12.503066 4.761984 32 H 2.094528 2.144695 6.882995 10.891824 1.077439 33 H 3.224364 2.146997 6.088926 12.467831 3.140531 34 H 3.497294 5.417269 1.961385 8.143443 4.744554 35 H 5.063415 5.866762 3.314894 10.914416 6.005929 36 H 7.351023 8.954506 3.340553 7.705682 8.581940 37 H 7.624709 9.511773 4.075890 5.620153 8.857855 38 H 8.841305 10.899424 5.825717 3.483151 10.018279 39 H 7.088764 9.347417 4.861801 3.484095 8.221079 40 H 5.505143 7.690802 2.492032 5.632002 6.768440 41 H 3.954503 4.918845 4.919463 10.749422 4.542464 42 H 6.461865 5.754190 8.247113 14.916532 6.338715 43 H 6.035440 5.191742 7.413520 14.629840 6.057303 44 H 3.283754 3.899733 3.763641 10.633777 4.107080 45 H 2.618414 4.195357 2.695676 8.930904 3.814471 46 H 5.622657 7.074706 2.924631 9.531941 6.711133 47 H 6.651962 7.841417 3.442840 10.486324 7.718239 48 H 5.879923 6.795551 4.132809 11.228151 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054197 4.644498 4.772233 3.903890 4.682946 18 C 6.703038 4.263517 4.238403 3.656515 4.326018 19 C 10.730363 8.835967 8.881195 8.881431 9.192114 20 C 7.544413 5.242685 5.249833 4.912717 5.438190 21 C 8.531312 6.309962 6.508868 6.131031 6.725140 22 C 9.485415 7.381120 7.567846 7.321309 7.829419 23 C 9.563978 7.548630 7.585052 7.508321 7.869312 24 C 8.698354 6.686800 6.541426 6.558244 6.809034 25 C 7.652559 5.486633 5.287235 5.200079 5.508838 26 C 3.289620 2.527682 1.516853 2.516190 3.004269 27 C 4.022651 3.635847 2.525830 3.555055 3.567994 28 C 4.603167 4.771013 3.793503 4.696193 4.572109 29 C 4.614863 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702338 4.709074 5.898128 34 H 4.704612 2.636449 1.919521 2.479562 3.009412 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918817 5.584698 5.821977 4.936895 5.688623 37 H 8.707543 6.489457 6.815465 6.306810 7.009145 38 H 10.311724 8.253891 8.534804 8.253649 8.805297 39 H 9.001753 7.131046 6.870047 7.025360 7.144820 40 H 7.110078 4.979930 4.552454 4.566404 4.737543 41 H 4.531189 3.894719 2.722396 3.780376 3.654317 42 H 5.438248 6.153161 5.413612 6.115856 6.037391 43 H 4.437420 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846450 4.213098 46 H 6.183631 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530312 10.534414 7.363124 28 C 6.071583 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911640 8.507865 12.898901 9.517924 30 C 5.829157 8.135069 7.910536 12.682328 9.047119 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059183 8.501276 7.732630 10.104568 8.038574 33 H 5.474149 7.182672 7.017647 11.440437 8.010794 34 H 2.470419 4.214242 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580287 2.144395 41 H 4.847977 7.102671 6.268741 9.801500 6.920578 42 H 7.580111 9.971402 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601608 13.555102 9.809004 44 H 3.044622 4.662548 4.599606 9.535438 5.744030 45 H 2.631743 3.929817 3.455186 7.854353 4.314526 46 H 2.745160 4.782413 4.140491 8.473125 5.014409 47 H 2.699096 4.526518 4.395807 9.382207 5.560868 48 H 3.427877 5.713623 5.374979 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885108 6.674505 27 C 8.706674 9.619019 9.369453 8.139132 7.046842 28 C 10.083661 11.000504 10.733003 9.484338 8.412933 29 C 10.820406 11.834002 11.694286 10.505178 9.356478 30 C 10.279621 11.387074 11.407705 10.316568 9.085729 31 C 8.923631 10.050471 10.126519 9.085022 7.826041 32 H 8.965795 9.529480 9.243812 8.345788 7.704971 33 H 8.978209 10.028551 10.214759 9.380427 8.252671 34 H 5.149292 6.027666 5.844190 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909847 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286462 9.087145 8.705446 7.418706 6.423840 42 H 11.894967 12.899902 12.734421 11.525905 10.396919 43 H 10.990486 12.148151 12.253550 11.212375 9.951700 44 H 6.707953 7.877699 8.206668 7.445554 6.197723 45 H 5.310453 6.355981 6.568142 5.796714 4.630943 46 H 6.362748 7.338476 7.212631 6.061716 4.842010 47 H 6.749232 7.894678 8.044727 7.085106 5.784528 48 H 7.780709 8.868335 8.852752 7.736726 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137769 5.713050 6.259828 6.255389 33 H 3.393773 4.307315 4.736944 4.448331 3.557874 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256610 9.528868 9.938507 9.113505 37 H 8.326230 9.154252 10.513607 11.135737 10.472753 38 H 10.034504 10.646466 12.028859 12.830296 12.335228 39 H 8.101119 8.172885 9.469777 10.584756 10.536190 40 H 5.845705 6.097757 7.445960 8.444786 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716641 5.485269 5.324357 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416209 5.388158 5.246162 0.000000 35 H 2.804243 7.004625 4.399274 3.488797 0.000000 36 H 7.763645 9.348684 8.016753 5.250614 5.199770 37 H 9.098676 9.414594 9.050762 5.696837 6.828814 38 H 10.984078 10.350784 10.832924 7.057671 8.936625 39 H 9.377400 8.350083 9.752917 4.963972 8.038074 40 H 7.067315 7.169744 7.724745 2.691102 5.585018 41 H 3.358320 5.064698 5.006588 3.154339 4.414026 42 H 3.376735 6.943426 5.222098 6.904326 5.947149 43 H 2.129379 6.934119 3.784990 6.532446 4.530451 44 H 2.971937 5.153366 2.541338 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395413 3.255554 46 H 4.353282 7.438487 6.391902 2.552955 3.054030 47 H 4.500953 8.579710 6.691631 3.837351 2.508585 48 H 3.199576 7.595331 5.774870 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304010 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844815 10.138290 7.348486 5.422759 42 H 10.993711 12.213742 13.900970 11.566771 9.466304 43 H 9.610302 11.099053 13.062627 11.485751 9.182464 44 H 5.522564 6.719421 8.685124 7.983168 5.777237 45 H 4.826441 5.503062 7.206557 6.318530 4.272291 46 H 5.800033 6.802177 8.358541 6.287302 3.970802 47 H 5.429692 6.936657 8.818354 7.499717 5.133043 48 H 6.718213 8.072419 9.857031 7.990506 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371533 6.436936 6.187936 4.651630 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315813 5.104016 4.705303 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469723498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071203267 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2252 2082. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3088 784. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000061 0.000005695 0.000002198 2 9 0.000002904 0.000004256 0.000002018 3 9 -0.000002736 -0.000002430 -0.000001266 4 8 -0.000000999 -0.000001355 -0.000000728 5 7 0.000004673 -0.000001161 0.000000212 6 7 0.000004591 -0.000003790 -0.000001007 7 7 0.000007395 -0.000003000 -0.000000242 8 7 -0.000001468 0.000001245 0.000000336 9 7 -0.000003584 -0.000007482 -0.000003278 10 6 0.000006265 -0.000004663 -0.000001008 11 6 0.000006434 -0.000001119 0.000000294 12 6 0.000003151 0.000000651 0.000000652 13 6 0.000000132 0.000000738 0.000000325 14 6 -0.000001086 0.000003224 0.000001045 15 6 -0.000004068 0.000003349 0.000000774 16 6 -0.000000864 0.000003202 0.000001141 17 6 -0.000000201 0.000003985 0.000001480 18 6 -0.000001065 0.000001743 0.000000592 19 6 -0.000003315 -0.000005837 -0.000002747 20 6 -0.000001646 -0.000000230 -0.000000366 21 6 -0.000000841 -0.000000048 -0.000000129 22 6 -0.000001378 -0.000001911 -0.000000874 23 6 -0.000002649 -0.000003998 -0.000001878 24 6 -0.000003404 -0.000004218 -0.000001985 25 6 -0.000002976 -0.000002327 -0.000001240 26 6 0.000000164 0.000000852 0.000000364 27 6 -0.000001306 -0.000000842 -0.000000456 28 6 -0.000001365 -0.000000707 -0.000000476 29 6 -0.000000058 0.000000996 0.000000408 30 6 0.000001354 0.000002745 0.000001249 31 6 0.000001457 0.000002638 0.000001191 32 1 0.000006600 -0.000006708 -0.000001781 33 1 0.000006899 0.000000911 0.000001194 34 1 -0.000001328 -0.000001213 -0.000000566 35 1 -0.000000118 0.000004765 0.000001822 36 1 0.000000101 0.000004867 0.000001875 37 1 0.000000148 0.000001535 0.000000629 38 1 -0.000000787 -0.000001714 -0.000000776 39 1 -0.000004449 -0.000005830 -0.000002790 40 1 -0.000003501 -0.000002518 -0.000001410 41 1 -0.000002290 -0.000002282 -0.000001152 42 1 -0.000000187 0.000001055 0.000000385 43 1 0.000002430 0.000004159 0.000001895 44 1 0.000004085 0.000002356 0.000001404 45 1 0.000003111 0.000000071 0.000000410 46 1 -0.000005043 0.000001776 0.000000071 47 1 -0.000004997 0.000005051 0.000001343 48 1 -0.000004250 0.000003516 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000031 Search for a local minimum. Step number 149 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 149 DE= -1.05D-11 DEPred=-1.94D-11 R= 5.39D-01 Trust test= 5.39D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-2.15555339D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002556 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.053764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103178 6.706959 2 9 0 -1.697965 11.030862 3.033323 3 9 0 2.321133 9.169674 -0.074245 4 8 0 1.177306 8.315299 4.492336 5 7 0 1.079656 11.286661 4.980767 6 7 0 2.365459 11.070306 5.325497 7 7 0 2.158594 13.025048 4.211875 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577047 4.015030 12.028604 10 6 0 2.968319 12.140073 4.844105 11 6 0 0.977269 12.448355 4.315572 12 6 0 0.046922 10.313800 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258132 8.319263 4.395883 15 6 0 -1.262513 7.089589 3.487092 16 6 0 -1.427899 7.895381 5.824325 17 6 0 -2.170530 7.374852 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820728 4.525169 11.313080 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209379 6.270719 10.078591 22 6 0 0.686357 5.659818 10.934073 23 6 0 1.889806 5.153212 10.432564 24 6 0 2.181372 5.264867 9.070392 25 6 0 1.275710 5.875509 8.223222 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995007 28 6 0 1.317697 9.627938 0.693627 29 6 0 0.424059 10.533391 0.153382 30 6 0 -0.604301 11.000363 0.960185 31 6 0 -0.697942 10.542414 2.259045 32 1 0 4.029015 12.289420 4.960268 33 1 0 0.037504 12.824266 3.946810 34 1 0 0.991856 7.854063 5.328287 35 1 0 -2.085135 8.975087 4.125315 36 1 0 -2.727362 7.232218 8.982016 37 1 0 -1.127591 6.672488 10.482509 38 1 0 0.464474 5.577906 11.988009 39 1 0 3.110686 4.872348 8.683992 40 1 0 1.494912 5.956724 7.169183 41 1 0 1.937666 8.464714 2.381695 42 1 0 0.534548 10.864833 -0.868151 43 1 0 -1.328843 11.713584 0.596342 44 1 0 -0.907546 10.831522 5.209449 45 1 0 0.199147 9.921033 6.243299 46 1 0 -0.412092 6.452175 3.721658 47 1 0 -2.178043 6.518125 3.627610 48 1 0 -1.197683 7.387417 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382618 3.401934 5.619257 3.012822 0.000000 6 N 6.201985 4.665515 5.724647 3.113829 1.348680 7 N 7.487711 4.498757 5.767249 4.819058 2.185702 8 N 2.551101 5.225476 7.390729 2.793670 4.523553 9 N 9.328374 12.568323 13.214637 9.002578 10.430033 10 C 7.364395 5.126743 5.782066 4.237967 2.077026 11 C 6.297031 3.287907 5.641473 4.141669 1.342573 12 C 3.966853 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752966 3.991135 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301186 17 C 1.711870 6.243470 9.474305 4.990843 5.951762 18 C 2.538386 6.275025 8.760669 4.097474 5.467124 19 C 8.171589 11.458491 12.308216 7.974237 9.425884 20 C 3.975443 7.546958 9.488469 4.771024 6.242611 21 C 4.688198 8.631956 10.857601 6.108146 7.266986 22 C 6.059623 9.846571 11.669389 6.984882 8.201090 23 C 6.749036 10.107801 11.256600 6.767034 8.246067 24 C 6.283988 9.205551 9.944417 5.592126 7.362120 25 C 4.971897 7.896548 8.988459 4.458897 6.311300 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929592 30 C 6.833829 2.344127 3.602726 4.781191 4.368382 31 C 5.531210 1.355778 4.055056 3.669359 3.334896 32 H 8.283881 6.172146 6.164090 4.913740 3.115231 33 H 6.208964 2.657557 5.894056 4.682685 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132763 10.547839 6.047869 6.851415 37 H 4.410473 8.649342 11.383088 6.625220 7.512103 38 H 6.753044 10.705012 12.721869 8.011651 9.059236 39 H 7.106786 9.642639 9.787600 5.758632 7.679998 40 H 4.915174 7.283315 7.966990 3.581795 5.776662 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889392 43 H 7.269893 2.557584 4.499277 5.745250 5.020589 44 H 3.696836 2.323795 6.411203 3.345480 2.051442 45 H 3.624962 3.890335 6.706618 2.569250 2.057722 46 H 4.223791 4.805377 5.409640 2.567365 5.213724 47 H 3.538326 4.576948 6.401330 3.903326 5.931490 48 H 4.648427 3.724848 4.678739 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688056 0.000000 9 N 9.806963 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152065 10.862961 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289157 9.910086 3.468032 13 C 3.198324 4.419680 2.953894 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133094 10.287453 6.726724 16 C 4.971775 6.463467 1.301534 8.865647 6.189102 17 C 6.463471 8.097458 2.300813 7.744384 7.715976 18 C 5.740836 7.617399 1.376349 6.843739 7.045110 19 C 8.882412 11.095651 6.465062 1.159412 9.992807 20 C 6.220463 8.289005 2.455742 5.377784 7.515794 21 C 7.228951 9.254545 3.729603 4.819513 8.482153 22 C 7.971755 10.079783 4.867798 3.501345 9.180891 23 C 7.830733 10.036683 5.070827 2.586423 9.011675 24 C 6.910952 9.155660 4.228669 3.501574 8.108591 25 C 6.047337 8.245380 2.849237 4.820629 7.316291 26 C 3.621370 4.165714 4.409968 11.310401 4.258620 27 C 4.000784 4.543349 5.167452 11.524439 4.470029 28 C 4.963109 4.962412 6.510139 12.848779 5.124631 29 C 5.550503 5.068366 7.178637 13.908676 5.572931 30 C 5.280181 4.722968 6.658393 13.740031 5.398832 31 C 4.366488 4.258734 5.336325 12.503063 4.761987 32 H 2.094528 2.144695 6.882986 10.891794 1.077439 33 H 3.224364 2.146997 6.088923 12.467815 3.140531 34 H 3.497287 5.417263 1.961384 8.143442 4.744547 35 H 5.063415 5.866763 3.314893 10.914416 6.005930 36 H 7.351046 8.954535 3.340553 7.705684 8.581966 37 H 7.624761 9.511828 4.075894 5.620153 8.857910 38 H 8.841338 10.899459 5.825720 3.483152 10.018315 39 H 7.088691 9.347344 4.861799 3.484095 8.221000 40 H 5.505066 7.690731 2.492030 5.632001 6.768362 41 H 3.954502 4.918842 4.919462 10.749424 4.542463 42 H 6.461867 5.754192 8.247112 14.916531 6.338718 43 H 6.035443 5.191746 7.413519 14.629836 6.057308 44 H 3.283754 3.899733 3.763639 10.633768 4.107080 45 H 2.618415 4.195357 2.695669 8.930892 3.814472 46 H 5.622653 7.074701 2.924643 9.531960 6.711129 47 H 6.651961 7.841418 3.442846 10.486337 7.718238 48 H 5.879925 6.795551 4.132817 11.228167 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644516 4.772240 3.903889 4.682938 18 C 6.703044 4.263522 4.238405 3.656516 4.326020 19 C 10.730347 8.835957 8.881192 8.881434 9.192127 20 C 7.544412 5.242685 5.249833 4.912718 5.438196 21 C 8.531337 6.309982 6.508880 6.131035 6.725139 22 C 9.485432 7.381134 7.567855 7.321312 7.829423 23 C 9.563965 7.548623 7.585050 7.508323 7.869323 24 C 8.698315 6.686774 6.541413 6.558244 6.809053 25 C 7.652523 5.486607 5.287221 5.200079 5.508856 26 C 3.289618 2.527682 1.516853 2.516189 3.004267 27 C 4.022648 3.635847 2.525830 3.555054 3.567991 28 C 4.603165 4.771013 3.793503 4.696192 4.572105 29 C 4.614862 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702338 4.709076 5.898128 34 H 4.704607 2.636446 1.919520 2.479563 3.009418 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918844 5.584718 5.821985 4.936894 5.688613 37 H 8.707594 6.489496 6.815487 6.306816 7.009139 38 H 10.311756 8.253914 8.534818 8.253653 8.805297 39 H 9.001692 7.131005 6.870026 7.025360 7.144844 40 H 7.110016 4.979882 4.552427 4.566403 4.737570 41 H 4.531185 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037387 43 H 4.437422 5.042186 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828127 7.187933 6.530313 10.534414 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782019 6.560216 11.426453 7.714713 32 H 7.059184 8.501295 7.732633 10.104541 8.038569 33 H 5.474155 7.182695 7.017654 11.440423 8.010794 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268742 9.801502 6.920579 42 H 7.580111 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684632 8.601610 13.555099 9.809004 44 H 3.044629 4.662570 4.599614 9.535430 5.744032 45 H 2.631746 3.929837 3.455192 7.854343 4.314526 46 H 2.745162 4.782409 4.140497 8.473144 5.014421 47 H 2.699093 4.526502 4.395804 9.382219 5.560871 48 H 3.427876 5.713616 5.374981 10.150568 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999617 7.885097 6.674493 27 C 8.706685 9.619028 9.369454 8.139123 7.046832 28 C 10.083671 11.000513 10.733004 9.484330 8.412924 29 C 10.820416 11.834011 11.694286 10.505169 9.356468 30 C 10.279631 11.387082 11.407703 10.316557 9.085718 31 C 8.923641 10.050479 10.126517 9.085010 7.826028 32 H 8.965822 9.529497 9.243792 8.345732 7.704920 33 H 8.978233 10.028567 10.214749 9.380393 8.252641 34 H 5.149304 6.027676 5.844190 4.703428 3.517940 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705448 7.418698 6.423831 42 H 11.894977 12.899911 12.734422 11.525897 10.396910 43 H 10.990497 12.148160 12.253548 11.212363 9.951689 44 H 6.707973 7.877713 8.206663 7.445532 6.197701 45 H 5.310475 6.355995 6.568134 5.796685 4.630912 46 H 6.362752 7.338484 7.212648 6.061742 4.842035 47 H 6.749223 7.894674 8.044736 7.085128 5.784550 48 H 7.780710 8.868341 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138752 5.137769 5.713052 6.259832 6.255394 33 H 3.393771 4.307312 4.736941 4.448329 3.557874 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528870 9.938511 9.113511 37 H 8.326251 9.154270 10.513625 11.135756 10.472773 38 H 10.034518 10.646480 12.028874 12.830310 12.335242 39 H 8.101100 8.172868 9.469762 10.584739 10.536171 40 H 5.845681 6.097735 7.445941 8.444766 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360041 3.611740 4.716631 5.485260 5.324349 47 H 3.995958 4.611079 5.522625 5.913000 5.448144 48 H 2.664145 3.038888 3.795299 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416208 5.388150 5.246159 0.000000 35 H 2.804244 7.004626 4.399277 3.488798 0.000000 36 H 7.763652 9.348710 8.016782 5.250620 5.199769 37 H 9.098697 9.414651 9.050811 5.696857 6.828819 38 H 10.984093 10.350821 10.832955 7.057685 8.936627 39 H 9.377380 8.349994 9.752863 4.963953 8.038070 40 H 7.067292 7.169659 7.724691 2.691070 5.585015 41 H 3.358320 5.064696 5.006585 3.154339 4.414026 42 H 3.376735 6.943430 5.222096 6.904325 5.947149 43 H 2.129379 6.934124 3.784991 6.532446 4.530451 44 H 2.971935 5.153366 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705233 2.395412 3.255552 46 H 4.353275 7.438482 6.391899 2.552962 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199572 7.595332 5.774868 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844832 10.138304 7.348470 5.422738 42 H 10.993714 12.213760 13.900984 11.566754 9.466286 43 H 9.610309 11.099074 13.062641 11.485731 9.182443 44 H 5.522589 6.719460 8.685148 7.983132 5.777198 45 H 4.826464 5.503106 7.206583 6.318486 4.272237 46 H 5.800027 6.802174 8.358545 6.287335 3.970839 47 H 5.429673 6.936635 8.818343 7.499749 5.133080 48 H 6.718203 8.072415 9.857033 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371525 6.436927 6.187928 4.651631 4.331889 47 H 4.720231 6.816442 6.074744 4.766736 4.906388 48 H 3.315816 5.104012 4.705297 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6468048047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069527857 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000008 -0.000009 0.000011 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2709. Iteration 1 A*A^-1 deviation from orthogonality is 3.04D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 2.58D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000296 0.000005656 0.000002195 2 9 0.000002882 0.000004325 0.000002002 3 9 -0.000002726 -0.000002417 -0.000001287 4 8 -0.000001116 -0.000001335 -0.000000575 5 7 0.000004649 -0.000001206 -0.000000072 6 7 0.000004846 -0.000003764 -0.000000674 7 7 0.000007251 -0.000003228 -0.000000290 8 7 -0.000001400 0.000001301 0.000000126 9 7 -0.000003623 -0.000007482 -0.000003291 10 6 0.000006175 -0.000004701 -0.000001133 11 6 0.000006540 -0.000000659 0.000000449 12 6 0.000003060 0.000000405 0.000000583 13 6 0.000000310 0.000000812 0.000000289 14 6 -0.000001145 0.000003135 0.000001199 15 6 -0.000004038 0.000003403 0.000000831 16 6 -0.000001098 0.000003223 0.000000976 17 6 -0.000000306 0.000004083 0.000001512 18 6 -0.000001249 0.000001635 0.000000772 19 6 -0.000003337 -0.000005801 -0.000002813 20 6 -0.000001607 -0.000000238 -0.000000267 21 6 -0.000000834 -0.000000049 -0.000000044 22 6 -0.000001283 -0.000001884 -0.000000951 23 6 -0.000002677 -0.000004000 -0.000001803 24 6 -0.000003473 -0.000004259 -0.000001961 25 6 -0.000002818 -0.000002423 -0.000001255 26 6 0.000000169 0.000000884 0.000000318 27 6 -0.000001270 -0.000000849 -0.000000479 28 6 -0.000001377 -0.000000752 -0.000000407 29 6 -0.000000057 0.000001044 0.000000358 30 6 0.000001355 0.000002744 0.000001231 31 6 0.000001481 0.000002576 0.000001189 32 1 0.000006570 -0.000006707 -0.000001771 33 1 0.000006870 0.000000842 0.000001194 34 1 -0.000001312 -0.000001158 -0.000000652 35 1 -0.000000106 0.000004741 0.000001833 36 1 0.000000149 0.000004855 0.000001901 37 1 0.000000158 0.000001615 0.000000622 38 1 -0.000000783 -0.000001674 -0.000000777 39 1 -0.000004471 -0.000005859 -0.000002810 40 1 -0.000003531 -0.000002542 -0.000001436 41 1 -0.000002305 -0.000002244 -0.000001164 42 1 -0.000000185 0.000001056 0.000000383 43 1 0.000002411 0.000004163 0.000001896 44 1 0.000004090 0.000002340 0.000001400 45 1 0.000003163 0.000000088 0.000000430 46 1 -0.000005070 0.000001767 0.000000057 47 1 -0.000004993 0.000005045 0.000001329 48 1 -0.000004237 0.000003493 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002798 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 0.000000059 Search for a local minimum. Step number 150 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 150 DE= -2.36D-11 DEPred=-9.05D-12 R= 2.61D+00 Trust test= 2.61D+00 RLast= 6.94D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-7.66602134D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 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0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000316 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.477476D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902569 8.103221 6.706970 2 9 0 -1.697976 11.030842 3.033308 3 9 0 2.321166 9.169694 -0.074228 4 8 0 1.177315 8.315312 4.492348 5 7 0 1.079627 11.286677 4.980771 6 7 0 2.365431 11.070341 5.325511 7 7 0 2.158545 13.025077 4.211882 8 7 0 -0.480507 7.326288 6.511769 9 7 0 3.577030 4.014974 12.028583 10 6 0 2.968279 12.140115 4.844119 11 6 0 0.977228 12.448369 4.315573 12 6 0 0.046905 10.313802 5.240855 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258124 8.319251 4.395878 15 6 0 -1.262484 7.089572 3.487095 16 6 0 -1.427894 7.895378 5.824321 17 6 0 -2.170511 7.374896 8.072303 18 6 0 -0.877197 7.027851 7.795478 19 6 0 2.820715 4.525126 11.313063 20 6 0 0.069102 6.385311 8.712488 21 6 0 -0.209336 6.270790 10.078603 22 6 0 0.686394 5.659876 10.934080 23 6 0 1.889799 5.153184 10.432552 24 6 0 2.181327 5.264767 9.070366 25 6 0 1.275671 5.875424 8.223201 26 6 0 0.192760 9.629653 2.811896 27 6 0 1.221346 9.171612 1.995016 28 6 0 1.317719 9.627948 0.693636 29 6 0 0.424075 10.533390 0.153383 30 6 0 -0.604296 11.000351 0.960178 31 6 0 -0.697942 10.542404 2.259038 32 1 0 4.028972 12.289477 4.960290 33 1 0 0.037460 12.824264 3.946804 34 1 0 0.991860 7.854068 5.328293 35 1 0 -2.085131 8.975065 4.125300 36 1 0 -2.727335 7.232282 8.982037 37 1 0 -1.127513 6.672629 10.482533 38 1 0 0.464542 5.578021 11.988027 39 1 0 3.110607 4.872181 8.683952 40 1 0 1.494841 5.956585 7.169151 41 1 0 1.937689 8.464733 2.381710 42 1 0 0.534568 10.864831 -0.868150 43 1 0 -1.328844 11.713564 0.596329 44 1 0 -0.907570 10.831512 5.209443 45 1 0 0.199131 9.921038 6.243299 46 1 0 -0.412062 6.452165 3.721676 47 1 0 -2.178012 6.518102 3.627604 48 1 0 -1.197642 7.387394 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849516 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647041 4.215471 4.784556 0.000000 5 N 5.382568 3.401932 5.619257 3.012824 0.000000 6 N 6.201940 4.665514 5.724648 3.113834 1.348680 7 N 7.487657 4.498752 5.767250 4.819062 2.185702 8 N 2.551101 5.225481 7.390729 2.793673 4.523567 9 N 9.328372 12.568336 13.214627 9.002577 10.430069 10 C 7.364345 5.126739 5.782067 4.237973 2.077026 11 C 6.296977 3.287903 5.641475 4.141672 1.342573 12 C 3.966807 2.903794 5.893332 2.414964 1.442444 13 C 3.993439 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789336 2.437352 3.822668 15 C 3.752993 3.991139 5.463742 2.909569 5.033114 16 C 1.731165 4.206404 7.104380 2.955945 4.301180 17 C 1.711870 6.243453 9.474304 4.990832 5.951722 18 C 2.538385 6.275020 8.760667 4.097468 5.467114 19 C 8.171587 11.458502 12.308207 7.974236 9.425915 20 C 3.975442 7.546960 9.488464 4.771019 6.242616 21 C 4.688199 8.631936 10.857581 6.108119 7.266941 22 C 6.059624 9.846558 11.669368 6.984859 8.201061 23 C 6.749035 10.107809 11.256592 6.767032 8.246092 24 C 6.283985 9.205579 9.944426 5.592148 7.362196 25 C 4.971893 7.896575 8.988471 4.458923 6.311374 26 C 5.204100 2.363733 3.615437 2.349630 2.869892 27 C 6.352215 3.613479 2.343370 2.640426 3.661737 28 C 7.503053 4.066521 1.344068 4.021559 4.602998 29 C 7.740917 3.611721 2.347430 4.930908 4.929591 30 C 6.833816 2.344127 3.602726 4.781192 4.368380 31 C 5.531193 1.355778 4.055056 3.669359 3.334895 32 H 8.283833 6.172143 6.164091 4.913746 3.115231 33 H 6.208908 2.657551 5.894056 4.682685 2.125882 34 H 4.138769 4.753322 5.717093 0.972596 3.451271 35 H 2.844880 2.359778 6.090104 3.348664 4.011368 36 H 2.442370 7.132743 10.547837 6.047856 6.851365 37 H 4.410475 8.649301 11.383054 6.625176 7.512010 38 H 6.753046 10.704987 12.721838 8.011618 9.059179 39 H 7.106783 9.642684 9.787622 5.758673 7.680116 40 H 4.915167 7.283362 7.967021 3.581856 5.776789 41 H 6.501282 4.497505 2.583729 2.248396 3.931253 42 H 8.764864 4.498131 2.587612 5.970603 5.889390 43 H 7.269878 2.557583 4.499277 5.745251 5.020587 44 H 3.696780 2.323798 6.411205 3.345479 2.051443 45 H 3.624913 3.890337 6.706616 2.569247 2.057722 46 H 4.223812 4.805384 5.409657 2.567367 5.213728 47 H 3.538372 4.576947 6.401336 3.903327 5.931490 48 H 4.648453 3.724856 4.678741 3.271831 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850207 6.688070 0.000000 9 N 9.807006 12.012280 7.606815 0.000000 10 C 1.318931 1.355931 6.152082 10.863011 0.000000 11 C 2.201372 1.318656 5.760555 11.720565 2.082946 12 C 2.440303 3.587314 3.289168 9.910110 3.468032 13 C 3.198327 4.419680 2.953899 9.960680 4.224035 14 C 4.643583 5.818271 2.463262 10.008182 5.715103 15 C 5.691051 6.889048 3.133078 10.287423 6.726727 16 C 4.971772 6.463461 1.301534 8.865645 6.189097 17 C 6.463432 8.097415 2.300814 7.744382 7.715934 18 C 5.740828 7.617389 1.376349 6.843738 7.045101 19 C 8.882449 11.095693 6.465059 1.159412 9.992851 20 C 6.220470 8.289012 2.455742 5.377783 7.515801 21 C 7.228900 9.254494 3.729599 4.819513 8.482100 22 C 7.971722 10.079750 4.867794 3.501345 9.180856 23 C 7.830763 10.036716 5.070825 2.586423 9.011709 24 C 6.911044 9.155752 4.228670 3.501574 8.108691 25 C 6.047425 8.245465 2.849239 4.820629 7.316384 26 C 3.621373 4.165714 4.409971 11.310404 4.258621 27 C 4.000787 4.543350 5.167454 11.524436 4.470031 28 C 4.963110 4.962412 6.510140 12.848774 5.124631 29 C 5.550503 5.068363 7.178639 13.908676 5.572930 30 C 5.280180 4.722964 6.658395 13.740035 5.398829 31 C 4.366489 4.258731 5.336329 12.503069 4.761985 32 H 2.094528 2.144695 6.883003 10.891851 1.077439 33 H 3.224364 2.146997 6.088932 12.467851 3.140531 34 H 3.497301 5.417274 1.961386 8.143442 4.744560 35 H 5.063417 5.866761 3.314894 10.914416 6.005930 36 H 7.350996 8.954478 3.340554 7.705682 8.581911 37 H 7.624658 9.511721 4.075887 5.620153 8.857800 38 H 8.841272 10.899391 5.825715 3.483151 10.018243 39 H 7.088837 9.347489 4.861802 3.484094 8.221158 40 H 5.505219 7.690873 2.492034 5.632002 6.768518 41 H 3.954506 4.918845 4.919463 10.749416 4.542466 42 H 6.461867 5.754189 8.247113 14.916529 6.338716 43 H 6.035442 5.191741 7.413521 14.629843 6.057304 44 H 3.283754 3.899733 3.763646 10.633790 4.107080 45 H 2.618413 4.195357 2.695684 8.930919 3.814471 46 H 5.622660 7.074709 2.924619 9.531918 6.711137 47 H 6.651965 7.841418 3.442832 10.486305 7.718241 48 H 5.879925 6.795552 4.132802 11.228132 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529057 0.000000 16 C 5.365693 2.892099 2.503810 1.499647 2.477764 17 C 7.054177 4.644480 4.772226 3.903890 4.682954 18 C 6.703033 4.263512 4.238400 3.656515 4.326016 19 C 10.730382 8.835978 8.881196 8.881428 9.192098 20 C 7.544417 5.242687 5.249832 4.912715 5.438183 21 C 8.531291 6.309945 6.508857 6.131028 6.725139 22 C 9.485402 7.381110 7.567837 7.321305 7.829415 23 C 9.563992 7.548639 7.585053 7.508318 7.869298 24 C 8.698394 6.686828 6.541438 6.558242 6.809013 25 C 7.652597 5.486661 5.287248 5.200078 5.508819 26 C 3.289619 2.527682 1.516853 2.516191 3.004271 27 C 4.022650 3.635847 2.525830 3.555056 3.567997 28 C 4.603166 4.771013 3.793503 4.696195 4.572112 29 C 4.614862 5.106158 4.334260 5.072570 5.081142 30 C 3.982041 4.384017 3.832055 4.406793 4.702416 31 C 3.266226 3.081929 2.546905 3.134054 3.707948 32 H 3.123146 4.454084 5.118997 6.635860 7.563652 33 H 1.077243 2.824372 3.702336 4.709071 5.898126 34 H 4.704616 2.636452 1.919521 2.479560 3.009407 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918790 5.584677 5.821969 4.936896 5.688633 37 H 8.707497 6.489421 6.815445 6.306805 7.009152 38 H 10.311697 8.253870 8.534790 8.253645 8.805297 39 H 9.001815 7.131089 6.870067 7.025360 7.144793 40 H 7.110140 4.979979 4.552481 4.566404 4.737513 41 H 4.531188 3.894718 2.722396 3.780378 3.654320 42 H 5.438246 6.153161 5.413612 6.115857 6.037395 43 H 4.437418 5.042186 4.676268 5.095383 5.453644 44 H 2.639260 1.086292 2.183255 2.663875 4.134557 45 H 3.272456 1.087350 2.157229 2.846450 4.213096 46 H 6.183632 4.175021 2.772081 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805404 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708429 1.398897 22 C 5.964672 4.392376 3.763907 2.446755 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791361 24 C 5.521177 4.938347 3.753449 2.446543 2.417684 25 C 4.140543 3.761297 2.479088 3.709139 1.398283 26 C 3.835224 6.192000 5.722786 10.258274 6.734837 27 C 4.828128 7.187927 6.530310 10.534410 7.363121 28 C 6.071583 8.466919 7.874917 11.877290 8.739320 29 C 6.522917 8.911636 8.507863 12.898899 9.517922 30 C 5.829156 8.135064 7.910534 12.682329 9.047119 31 C 4.500091 6.782007 6.560212 11.426458 7.714712 32 H 7.059182 8.501254 7.732626 10.104591 8.038578 33 H 5.474145 7.182652 7.017642 11.440454 8.010797 34 H 2.470417 4.214237 3.203594 7.088303 3.802829 35 H 2.117631 4.259891 4.326772 9.774110 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718498 2.721967 4.570564 2.155806 38 H 6.851476 5.050263 4.634624 2.667530 3.396653 39 H 6.157532 5.876045 4.619403 2.667716 3.397224 40 H 3.756310 4.032629 2.677025 4.580287 2.144395 41 H 4.847978 7.102669 6.268740 9.801495 6.920575 42 H 7.580111 9.971399 9.579872 13.921217 10.586377 43 H 6.474586 8.684620 8.601606 13.555105 9.809004 44 H 3.044618 4.662529 4.599602 9.535449 5.744032 45 H 2.631739 3.929796 3.455181 7.854367 4.314529 46 H 2.745159 4.782419 4.140486 8.473104 5.014398 47 H 2.699098 4.526533 4.395808 9.382190 5.560862 48 H 3.427877 5.713630 5.374977 10.150536 6.475052 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015527 9.053877 8.999618 7.885118 6.674516 27 C 8.706663 9.619008 9.369450 8.139138 7.046850 28 C 10.083650 11.000493 10.732999 9.484343 8.412939 29 C 10.820396 11.833993 11.694284 10.505185 9.356486 30 C 10.279611 11.387066 11.407705 10.316578 9.085739 31 C 8.923621 10.050463 10.126521 9.085033 7.826052 32 H 8.965767 9.529460 9.243830 8.345842 7.705020 33 H 8.978190 10.028539 10.214772 9.380462 8.252704 34 H 5.149280 6.027656 5.844188 4.703448 3.517965 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909852 4.235148 5.267311 5.289034 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286450 9.087133 8.705441 7.418710 6.423847 42 H 11.894957 12.899893 12.734419 11.525912 10.396926 43 H 10.990477 12.148144 12.253552 11.212385 9.951711 44 H 6.707938 7.877690 8.206677 7.445580 6.197748 45 H 5.310434 6.355970 6.568153 5.796747 4.630977 46 H 6.362744 7.338467 7.212612 6.061689 4.841983 47 H 6.749239 7.894679 8.044712 7.085079 5.784502 48 H 7.780707 8.868329 8.852738 7.736705 6.467164 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137772 5.713052 6.259830 6.255391 33 H 3.393770 4.307312 4.736940 4.448328 3.557870 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234984 8.256606 9.528865 9.938503 9.113499 37 H 8.326211 9.154234 10.513590 11.135719 10.472735 38 H 10.034489 10.646450 12.028844 12.830282 12.335215 39 H 8.101137 8.172899 9.469790 10.584770 10.536207 40 H 5.845727 6.097775 7.445977 8.444802 8.270266 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263418 45 H 3.443759 4.433336 5.668854 6.124758 5.451768 46 H 3.360051 3.611754 4.716647 5.485275 5.324361 47 H 3.995959 4.611083 5.522630 5.913004 5.448147 48 H 2.664147 3.038888 3.795303 4.214924 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388165 5.246164 0.000000 35 H 2.804243 7.004626 4.399271 3.488797 0.000000 36 H 7.763637 9.348655 8.016728 5.250608 5.199771 37 H 9.098657 9.414536 9.050720 5.696818 6.828811 38 H 10.984065 10.350744 10.832900 7.057657 8.936623 39 H 9.377419 8.350170 9.752971 4.963989 8.038076 40 H 7.067336 7.169827 7.724798 2.691132 5.585021 41 H 3.358320 5.064701 5.006586 3.154339 4.414026 42 H 3.376735 6.943428 5.222095 6.904326 5.947149 43 H 2.129379 6.934120 3.784986 6.532446 4.530450 44 H 2.971938 5.153366 2.541339 3.533713 2.451206 45 H 4.131001 4.682232 3.705233 2.395417 3.255555 46 H 4.353285 7.438492 6.391902 2.552949 3.054030 47 H 4.500954 8.579712 6.691628 3.837347 2.508584 48 H 3.199579 7.595333 5.774869 3.652628 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263654 0.000000 38 H 4.686217 2.449351 0.000000 39 H 6.304006 4.943497 4.291477 0.000000 40 H 4.768724 4.285786 4.942307 2.466020 0.000000 41 H 8.175922 8.844797 10.138274 7.348498 5.422777 42 H 10.993708 12.213725 13.900955 11.566784 9.466320 43 H 9.610295 11.099035 13.062615 11.485769 9.182483 44 H 5.522542 6.719387 8.685106 7.983206 5.777278 45 H 4.826417 5.503022 7.206535 6.318579 4.272348 46 H 5.800041 6.802181 8.358536 6.287267 3.970763 47 H 5.429711 6.936676 8.818362 7.499679 5.133001 48 H 6.718223 8.072424 9.857028 7.990479 5.625076 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715539 0.000000 45 H 4.478312 7.181641 6.118507 1.767090 0.000000 46 H 3.371539 6.436943 6.187940 4.651630 4.331885 47 H 4.720235 6.816447 6.074746 4.766732 4.906388 48 H 3.315813 5.104020 4.705307 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6471852236 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073331950 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000013 0.000019 -0.000023 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2635. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000108 0.000005724 0.000002235 2 9 0.000002923 0.000004232 0.000002019 3 9 -0.000002758 -0.000002429 -0.000001242 4 8 -0.000000961 -0.000001362 -0.000000782 5 7 0.000004769 -0.000001319 0.000000368 6 7 0.000004321 -0.000003690 -0.000001182 7 7 0.000007683 -0.000002885 -0.000000233 8 7 -0.000001479 0.000001223 0.000000429 9 7 -0.000003607 -0.000007461 -0.000003306 10 6 0.000006264 -0.000004647 -0.000000986 11 6 0.000006338 -0.000001387 0.000000348 12 6 0.000003278 0.000000828 0.000000655 13 6 0.000000077 0.000000713 0.000000388 14 6 -0.000001077 0.000003245 0.000000953 15 6 -0.000004066 0.000003347 0.000000767 16 6 -0.000000665 0.000003111 0.000001347 17 6 -0.000000219 0.000003972 0.000001475 18 6 -0.000000973 0.000001827 0.000000324 19 6 -0.000003280 -0.000005868 -0.000002700 20 6 -0.000001629 -0.000000246 -0.000000385 21 6 -0.000000909 -0.000000025 -0.000000122 22 6 -0.000001386 -0.000001931 -0.000000856 23 6 -0.000002572 -0.000004037 -0.000001858 24 6 -0.000003407 -0.000004193 -0.000001984 25 6 -0.000002996 -0.000002297 -0.000001301 26 6 0.000000152 0.000000820 0.000000413 27 6 -0.000001269 -0.000000866 -0.000000478 28 6 -0.000001343 -0.000000694 -0.000000535 29 6 -0.000000071 0.000000986 0.000000434 30 6 0.000001368 0.000002743 0.000001236 31 6 0.000001379 0.000002717 0.000001178 32 1 0.000006601 -0.000006704 -0.000001788 33 1 0.000006810 0.000000980 0.000001150 34 1 -0.000001357 -0.000001222 -0.000000543 35 1 -0.000000131 0.000004789 0.000001803 36 1 0.000000083 0.000004867 0.000001872 37 1 0.000000144 0.000001509 0.000000618 38 1 -0.000000807 -0.000001727 -0.000000757 39 1 -0.000004436 -0.000005814 -0.000002798 40 1 -0.000003510 -0.000002501 -0.000001374 41 1 -0.000002281 -0.000002299 -0.000001142 42 1 -0.000000188 0.000001053 0.000000389 43 1 0.000002442 0.000004151 0.000001902 44 1 0.000004066 0.000002357 0.000001402 45 1 0.000003087 0.000000061 0.000000384 46 1 -0.000005034 0.000001776 0.000000079 47 1 -0.000005010 0.000005047 0.000001348 48 1 -0.000004255 0.000003526 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007683 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000070 Search for a local minimum. Step number 151 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 151 DE= 1.00D-11 DEPred=-3.48D-11 R=-2.88D-01 Trust test=-2.88D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-1.03003831D-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= 2.25837618D-03 Quartic linear search produced a step of -0.58295. Iteration 1 RMS(Cart)= 0.00003011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 -0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 -0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 0.00000 2.09043 A71 2.10337 0.00000 -0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 -0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 -0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 -0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 -0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 -0.00000 0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 -0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 -0.00001 0.00000 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 -0.00000 0.00000 0.00533 D4 -3.12097 0.00000 -0.00000 -0.00000 -0.00000 -3.12097 D5 1.24372 0.00000 -0.00001 -0.00000 -0.00001 1.24372 D6 -0.85110 -0.00000 -0.00001 -0.00000 -0.00001 -0.85110 D7 -2.93436 0.00000 -0.00001 -0.00000 -0.00001 -2.93436 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 -0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 -0.00000 0.00000 -1.34747 D15 2.79713 0.00000 0.00000 -0.00000 0.00000 2.79713 D16 0.75015 0.00000 0.00000 -0.00000 0.00000 0.75015 D17 1.70791 -0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00000 -0.00000 -0.43068 D19 -2.47766 -0.00000 0.00000 -0.00000 -0.00000 -2.47766 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 -0.00000 -0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 -0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13869 0.00000 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0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D110 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000030 0.000004 NO Predicted change in Energy=-3.426490D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103195 6.706963 2 9 0 -1.697970 11.030853 3.033316 3 9 0 2.321148 9.169682 -0.074237 4 8 0 1.177309 8.315304 4.492341 5 7 0 1.079644 11.286667 4.980769 6 7 0 2.365446 11.070320 5.325504 7 7 0 2.158575 13.025059 4.211879 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577041 4.015008 12.028595 10 6 0 2.968302 12.140090 4.844113 11 6 0 0.977253 12.448360 4.315572 12 6 0 0.046914 10.313801 5.240856 13 6 0 0.063483 9.133607 4.239505 14 6 0 -1.258129 8.319258 4.395881 15 6 0 -1.262502 7.089582 3.487093 16 6 0 -1.427898 7.895379 5.824323 17 6 0 -2.170523 7.374870 8.072295 18 6 0 -0.877202 7.027845 7.795477 19 6 0 2.820723 4.525152 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209361 6.270749 10.078596 22 6 0 0.686373 5.659843 10.934075 23 6 0 1.889804 5.153201 10.432558 24 6 0 2.181354 5.264825 9.070381 25 6 0 1.275694 5.875474 8.223213 26 6 0 0.192756 9.629653 2.811895 27 6 0 1.221336 9.171605 1.995012 28 6 0 1.317706 9.627942 0.693631 29 6 0 0.424067 10.533391 0.153382 30 6 0 -0.604299 11.000358 0.960182 31 6 0 -0.697942 10.542409 2.259042 32 1 0 4.028997 12.289442 4.960281 33 1 0 0.037487 12.824265 3.946806 34 1 0 0.991857 7.854065 5.328290 35 1 0 -2.085134 8.975079 4.125309 36 1 0 -2.727351 7.232244 8.982025 37 1 0 -1.127558 6.672547 10.482519 38 1 0 0.464503 5.577955 11.988016 39 1 0 3.110653 4.872278 8.683975 40 1 0 1.494882 5.956666 7.169169 41 1 0 1.937676 8.464722 2.381702 42 1 0 0.534557 10.864832 -0.868151 43 1 0 -1.328843 11.713575 0.596336 44 1 0 -0.907556 10.831518 5.209445 45 1 0 0.199139 9.921035 6.243299 46 1 0 -0.412080 6.452172 3.721663 47 1 0 -2.178031 6.518115 3.627608 48 1 0 -1.197669 7.387409 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382598 3.401934 5.619257 3.012822 0.000000 6 N 6.201966 4.665516 5.724648 3.113831 1.348680 7 N 7.487690 4.498756 5.767248 4.819059 2.185702 8 N 2.551101 5.225478 7.390729 2.793671 4.523558 9 N 9.328373 12.568328 13.214631 9.002576 10.430046 10 C 7.364374 5.126743 5.782067 4.237969 2.077026 11 C 6.297010 3.287906 5.641472 4.141669 1.342573 12 C 3.966834 2.903794 5.893332 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752977 3.991136 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243463 9.474305 4.990838 5.951745 18 C 2.538386 6.275023 8.760668 4.097471 5.467119 19 C 8.171588 11.458495 12.308211 7.974236 9.425895 20 C 3.975442 7.546959 9.488466 4.771021 6.242612 21 C 4.688198 8.631948 10.857592 6.108134 7.266966 22 C 6.059624 9.846565 11.669379 6.984872 8.201077 23 C 6.749036 10.107805 11.256595 6.767032 8.246076 24 C 6.283986 9.205563 9.944420 5.592135 7.362151 25 C 4.971895 7.896559 8.988463 4.458907 6.311330 26 C 5.204108 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740921 3.611721 2.347430 4.930907 4.929592 30 C 6.833824 2.344127 3.602726 4.781191 4.368382 31 C 5.531203 1.355778 4.055056 3.669359 3.334896 32 H 8.283861 6.172147 6.164091 4.913743 3.115231 33 H 6.208943 2.657556 5.894054 4.682684 2.125883 34 H 4.138775 4.753321 5.717094 0.972596 3.451265 35 H 2.844880 2.359778 6.090105 3.348664 4.011368 36 H 2.442369 7.132755 10.547838 6.047863 6.851394 37 H 4.410474 8.649325 11.383073 6.625201 7.512063 38 H 6.753045 10.705001 12.721855 8.011636 9.059211 39 H 7.106785 9.642658 9.787608 5.758649 7.680046 40 H 4.915171 7.283335 7.967002 3.581820 5.776714 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587612 5.970603 5.889391 43 H 7.269887 2.557583 4.499277 5.745250 5.020589 44 H 3.696814 2.323796 6.411204 3.345480 2.051442 45 H 3.624941 3.890336 6.706617 2.569249 2.057722 46 H 4.223800 4.805378 5.409645 2.567366 5.213725 47 H 3.538344 4.576947 6.401334 3.903326 5.931490 48 H 4.648437 3.724850 4.678742 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688061 0.000000 9 N 9.806978 12.012249 7.606817 0.000000 10 C 1.318931 1.355931 6.152071 10.862978 0.000000 11 C 2.201372 1.318656 5.760547 11.720540 2.082946 12 C 2.440303 3.587315 3.289162 9.910096 3.468032 13 C 3.198326 4.419680 2.953896 9.960677 4.224034 14 C 4.643581 5.818272 2.463264 10.008185 5.715102 15 C 5.691049 6.889047 3.133088 10.287441 6.726725 16 C 4.971773 6.463465 1.301534 8.865646 6.189099 17 C 6.463453 8.097440 2.300813 7.744383 7.715957 18 C 5.740831 7.617394 1.376349 6.843739 7.045105 19 C 8.882425 11.095666 6.465061 1.159412 9.992822 20 C 6.220464 8.289007 2.455742 5.377784 7.515795 21 C 7.228927 9.254523 3.729601 4.819513 8.482129 22 C 7.971739 10.079767 4.867796 3.501345 9.180873 23 C 7.830743 10.036695 5.070826 2.586423 9.011687 24 C 6.910988 9.155697 4.228669 3.501574 8.108630 25 C 6.047371 8.245414 2.849238 4.820629 7.316328 26 C 3.621372 4.165715 4.409969 11.310401 4.258622 27 C 4.000786 4.543349 5.167453 11.524437 4.470030 28 C 4.963110 4.962412 6.510139 12.848775 5.124632 29 C 5.550504 5.068365 7.178638 13.908675 5.572932 30 C 5.280182 4.722967 6.658394 13.740032 5.398832 31 C 4.366490 4.258734 5.336327 12.503065 4.761987 32 H 2.094528 2.144695 6.882992 10.891813 1.077439 33 H 3.224364 2.146997 6.088926 12.467829 3.140531 34 H 3.497292 5.417267 1.961384 8.143441 4.744551 35 H 5.063415 5.866762 3.314894 10.914415 6.005930 36 H 7.351024 8.954511 3.340554 7.705683 8.581942 37 H 7.624716 9.511782 4.075891 5.620153 8.857862 38 H 8.841308 10.899429 5.825718 3.483151 10.018282 39 H 7.088750 9.347402 4.861800 3.484094 8.221063 40 H 5.505128 7.690789 2.492032 5.632002 6.768425 41 H 3.954504 4.918843 4.919462 10.749419 4.542464 42 H 6.461869 5.754191 8.247112 14.916529 6.338719 43 H 6.035444 5.191746 7.413520 14.629839 6.057308 44 H 3.283754 3.899733 3.763642 10.633777 4.107080 45 H 2.618414 4.195357 2.695675 8.930903 3.814471 46 H 5.622656 7.074703 2.924634 9.531944 6.711132 47 H 6.651962 7.841418 3.442840 10.486323 7.718240 48 H 5.879927 6.795552 4.132811 11.228154 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054202 4.644501 4.772234 3.903890 4.682945 18 C 6.703039 4.263518 4.238403 3.656516 4.326019 19 C 10.730360 8.835965 8.881193 8.881431 9.192115 20 C 7.544413 5.242685 5.249833 4.912717 5.438191 21 C 8.531318 6.309966 6.508870 6.131032 6.725140 22 C 9.485419 7.381123 7.567847 7.321309 7.829420 23 C 9.563975 7.548630 7.585051 7.508321 7.869314 24 C 8.698347 6.686796 6.541423 6.558243 6.809037 25 C 7.652553 5.486629 5.287232 5.200078 5.508841 26 C 3.289618 2.527682 1.516853 2.516190 3.004268 27 C 4.022648 3.635846 2.525830 3.555055 3.567994 28 C 4.603164 4.771013 3.793503 4.696194 4.572108 29 C 4.614862 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702337 4.709074 5.898126 34 H 4.704610 2.636448 1.919521 2.479562 3.009415 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918822 5.584701 5.821978 4.936895 5.688622 37 H 8.707553 6.489464 6.815469 6.306811 7.009145 38 H 10.311730 8.253896 8.534806 8.253649 8.805297 39 H 9.001742 7.131040 6.870042 7.025360 7.144823 40 H 7.110067 4.979922 4.552449 4.566403 4.737547 41 H 4.531185 3.894718 2.722396 3.780377 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037390 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708429 1.398897 22 C 5.964674 4.392375 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192006 5.722788 10.258272 6.734838 27 C 4.828128 7.187930 6.530311 10.534411 7.363123 28 C 6.071583 8.466921 7.874918 11.877291 8.739321 29 C 6.522917 8.911640 8.507865 12.898898 9.517923 30 C 5.829157 8.135071 7.910536 12.682326 9.047119 31 C 4.500093 6.782014 6.560214 11.426454 7.714712 32 H 7.059183 8.501276 7.732628 10.104558 8.038570 33 H 5.474152 7.182679 7.017650 11.440435 8.010795 34 H 2.470419 4.214242 3.203597 7.088303 3.802830 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718494 2.721968 4.570563 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801498 6.920577 42 H 7.580111 9.971402 9.579873 13.921217 10.586378 43 H 6.474587 8.684627 8.601609 13.555101 9.809004 44 H 3.044625 4.662554 4.599610 9.535438 5.744033 45 H 2.631743 3.929819 3.455187 7.854353 4.314527 46 H 2.745161 4.782415 4.140494 8.473129 5.014413 47 H 2.699095 4.526514 4.395805 9.382207 5.560867 48 H 3.427877 5.713622 5.374980 10.150556 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999617 7.885105 6.674502 27 C 8.706675 9.619019 9.369451 8.139128 7.046838 28 C 10.083662 11.000504 10.733001 9.484335 8.412929 29 C 10.820407 11.834002 11.694284 10.505175 9.356475 30 C 10.279623 11.387075 11.407704 10.316565 9.085726 31 C 8.923633 10.050472 10.126518 9.085019 7.826038 32 H 8.965796 9.529478 9.243804 8.345774 7.704959 33 H 8.978215 10.028555 10.214758 9.380421 8.252667 34 H 5.149293 6.027667 5.844188 4.703436 3.517949 35 H 6.802467 8.064201 8.377845 7.511500 6.139669 36 H 2.909848 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286462 9.087144 8.705444 7.418702 6.423836 42 H 11.894968 12.899903 12.734420 11.525902 10.396916 43 H 10.990489 12.148153 12.253549 11.212372 9.951698 44 H 6.707959 7.877704 8.206669 7.445553 6.197721 45 H 5.310458 6.355984 6.568142 5.796711 4.630939 46 H 6.362751 7.338479 7.212635 6.061721 4.842015 47 H 6.749229 7.894676 8.044726 7.085107 5.784530 48 H 7.780710 8.868337 8.852755 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138753 5.137771 5.713053 6.259834 6.255395 33 H 3.393770 4.307310 4.736939 4.448327 3.557872 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234991 8.256610 9.528868 9.938508 9.113506 37 H 8.326234 9.154254 10.513610 11.135740 10.472757 38 H 10.034506 10.646467 12.028860 12.830298 12.335231 39 H 8.101114 8.172880 9.469772 10.584751 10.536185 40 H 5.845699 6.097751 7.445955 8.444780 8.270242 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324352 47 H 3.995959 4.611082 5.522628 5.913002 5.448146 48 H 2.664147 3.038890 3.795302 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717759 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388156 5.246161 0.000000 35 H 2.804243 7.004626 4.399275 3.488798 0.000000 36 H 7.763646 9.348685 8.016761 5.250614 5.199770 37 H 9.098680 9.414600 9.050774 5.696840 6.828816 38 H 10.984081 10.350785 10.832932 7.057672 8.936625 39 H 9.377396 8.350064 9.752907 4.963967 8.038072 40 H 7.067310 7.169727 7.724735 2.691095 5.585017 41 H 3.358320 5.064699 5.006584 3.154339 4.414027 42 H 3.376735 6.943431 5.222094 6.904325 5.947149 43 H 2.129379 6.934125 3.784989 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533712 2.451206 45 H 4.131001 4.682233 3.705233 2.395414 3.255552 46 H 4.353278 7.438486 6.391899 2.552958 3.054030 47 H 4.500953 8.579710 6.691631 3.837352 2.508586 48 H 3.199574 7.595335 5.774868 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844817 10.138290 7.348480 5.422753 42 H 10.993712 12.213745 13.900971 11.566765 9.466299 43 H 9.610303 11.099058 13.062630 11.485746 9.182459 44 H 5.522570 6.719430 8.685131 7.983163 5.777232 45 H 4.826444 5.503070 7.206562 6.318525 4.272283 46 H 5.800034 6.802179 8.358543 6.287308 3.970809 47 H 5.429688 6.936652 8.818351 7.499720 5.133047 48 H 6.718211 8.072419 9.857032 7.990511 5.625109 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371530 6.436931 6.187931 4.651631 4.331887 47 H 4.720234 6.816445 6.074746 4.766735 4.906387 48 H 3.315818 5.104015 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469868608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071348381 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000005 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= -0.000006 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 3446 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1098. Iteration 1 A^-1*A deviation from orthogonality is 2.35D-15 for 3555 3307. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000008 0.000005745 0.000002230 2 9 0.000002947 0.000004273 0.000001975 3 9 -0.000002713 -0.000002432 -0.000001295 4 8 -0.000001078 -0.000001336 -0.000000633 5 7 0.000004919 -0.000001340 0.000000131 6 7 0.000004210 -0.000003627 -0.000000979 7 7 0.000007640 -0.000002911 -0.000000342 8 7 -0.000001546 0.000001265 0.000000360 9 7 -0.000003669 -0.000007442 -0.000003346 10 6 0.000006313 -0.000004748 -0.000001030 11 6 0.000006240 -0.000001295 0.000000599 12 6 0.000003288 0.000000752 0.000000591 13 6 0.000000226 0.000000838 0.000000294 14 6 -0.000001144 0.000003199 0.000001030 15 6 -0.000004037 0.000003402 0.000000819 16 6 -0.000000719 0.000003058 0.000001220 17 6 -0.000000276 0.000004017 0.000001551 18 6 -0.000001016 0.000001758 0.000000324 19 6 -0.000003187 -0.000005912 -0.000002646 20 6 -0.000001627 -0.000000251 -0.000000294 21 6 -0.000000883 -0.000000005 -0.000000099 22 6 -0.000001348 -0.000001891 -0.000000896 23 6 -0.000002662 -0.000003996 -0.000001858 24 6 -0.000003463 -0.000004220 -0.000002022 25 6 -0.000002922 -0.000002372 -0.000001302 26 6 0.000000128 0.000000866 0.000000330 27 6 -0.000001315 -0.000000846 -0.000000410 28 6 -0.000001343 -0.000000752 -0.000000444 29 6 -0.000000084 0.000001052 0.000000355 30 6 0.000001334 0.000002741 0.000001285 31 6 0.000001454 0.000002594 0.000001232 32 1 0.000006613 -0.000006677 -0.000001789 33 1 0.000006822 0.000000941 0.000001143 34 1 -0.000001331 -0.000001191 -0.000000623 35 1 -0.000000132 0.000004747 0.000001819 36 1 0.000000112 0.000004856 0.000001901 37 1 0.000000159 0.000001578 0.000000626 38 1 -0.000000793 -0.000001697 -0.000000743 39 1 -0.000004440 -0.000005853 -0.000002806 40 1 -0.000003528 -0.000002529 -0.000001380 41 1 -0.000002290 -0.000002265 -0.000001164 42 1 -0.000000182 0.000001056 0.000000370 43 1 0.000002423 0.000004159 0.000001893 44 1 0.000004085 0.000002317 0.000001407 45 1 0.000003119 0.000000073 0.000000377 46 1 -0.000005056 0.000001765 0.000000071 47 1 -0.000005011 0.000005037 0.000001332 48 1 -0.000004240 0.000003501 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007640 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000040 Search for a local minimum. Step number 152 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 152 DE= -1.96D-11 DEPred=-3.43D-11 R= 5.71D-01 Trust test= 5.71D-01 RLast= 8.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-1.39518356D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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 0.000108 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-4.674264D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103210 6.706968 2 9 0 -1.697976 11.030846 3.033308 3 9 0 2.321159 9.169687 -0.074231 4 8 0 1.177312 8.315312 4.492346 5 7 0 1.079633 11.286673 4.980772 6 7 0 2.365434 11.070333 5.325518 7 7 0 2.158564 13.025066 4.211882 8 7 0 -0.480507 7.326292 6.511771 9 7 0 3.577036 4.014988 12.028586 10 6 0 2.968290 12.140102 4.844127 11 6 0 0.977244 12.448364 4.315569 12 6 0 0.046906 10.313805 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258127 8.319255 4.395879 15 6 0 -1.262491 7.089577 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170515 7.374885 8.072300 18 6 0 -0.877199 7.027849 7.795477 19 6 0 2.820720 4.525137 11.313065 20 6 0 0.069101 6.385312 8.712487 21 6 0 -0.209345 6.270773 10.078599 22 6 0 0.686387 5.659862 10.934077 23 6 0 1.889802 5.153191 10.432553 24 6 0 2.181339 5.264791 9.070370 25 6 0 1.275681 5.875445 8.223205 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221341 9.171610 1.995015 28 6 0 1.317713 9.627944 0.693634 29 6 0 0.424070 10.533388 0.153381 30 6 0 -0.604300 11.000351 0.960177 31 6 0 -0.697944 10.542405 2.259038 32 1 0 4.028983 12.289460 4.960302 33 1 0 0.037479 12.824263 3.946794 34 1 0 0.991858 7.854070 5.328292 35 1 0 -2.085134 8.975071 4.125303 36 1 0 -2.727341 7.232266 8.982032 37 1 0 -1.127530 6.672595 10.482527 38 1 0 0.464528 5.577993 11.988022 39 1 0 3.110626 4.872221 8.683959 40 1 0 1.494858 5.956619 7.169157 41 1 0 1.937684 8.464730 2.381709 42 1 0 0.534562 10.864827 -0.868152 43 1 0 -1.328846 11.713565 0.596328 44 1 0 -0.907566 10.831519 5.209439 45 1 0 0.199128 9.921041 6.243299 46 1 0 -0.412068 6.452170 3.721671 47 1 0 -2.178018 6.518107 3.627607 48 1 0 -1.197654 7.387401 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849524 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647043 4.215471 4.784555 0.000000 5 N 5.382580 3.401937 5.619258 3.012820 0.000000 6 N 6.201946 4.665521 5.724657 3.113832 1.348679 7 N 7.487673 4.498761 5.767248 4.819056 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523562 9 N 9.328373 12.568335 13.214626 9.002576 10.430058 10 C 7.364355 5.126749 5.782074 4.237968 2.077026 11 C 6.296994 3.287910 5.641469 4.141665 1.342573 12 C 3.966818 2.903794 5.893332 2.414965 1.442443 13 C 3.993443 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789335 2.437351 3.822669 15 C 3.752987 3.991137 5.463739 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243459 9.474303 4.990833 5.951731 18 C 2.538386 6.275023 8.760666 4.097469 5.467115 19 C 8.171588 11.458501 12.308206 7.974235 9.425906 20 C 3.975442 7.546961 9.488463 4.771019 6.242613 21 C 4.688199 8.631943 10.857583 6.108124 7.266950 22 C 6.059624 9.846563 11.669370 6.984864 8.201066 23 C 6.749035 10.107809 11.256590 6.767032 8.246084 24 C 6.283986 9.205574 9.944421 5.592143 7.362176 25 C 4.971894 7.896570 8.988465 4.458917 6.311355 26 C 5.204104 2.363733 3.615437 2.349629 2.869893 27 C 6.352217 3.613478 2.343370 2.640425 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603001 29 C 7.740919 3.611721 2.347430 4.930907 4.929595 30 C 6.833820 2.344127 3.602726 4.781191 4.368385 31 C 5.531198 1.355778 4.055056 3.669359 3.334899 32 H 8.283841 6.172153 6.164103 4.913742 3.115231 33 H 6.208930 2.657556 5.894044 4.682679 2.125883 34 H 4.138770 4.753321 5.717093 0.972596 3.451266 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442370 7.132750 10.547837 6.047858 6.851377 37 H 4.410475 8.649313 11.383060 6.625186 7.512030 38 H 6.753046 10.704995 12.721843 8.011625 9.059191 39 H 7.106784 9.642675 9.787613 5.758663 7.680086 40 H 4.915169 7.283352 7.967010 3.581841 5.776757 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889395 43 H 7.269883 2.557583 4.499278 5.745250 5.020593 44 H 3.696798 2.323796 6.411203 3.345480 2.051443 45 H 3.624921 3.890335 6.706618 2.569249 2.057722 46 H 4.223808 4.805380 5.409649 2.567366 5.213725 47 H 3.538361 4.576947 6.401334 3.903327 5.931490 48 H 4.648446 3.724852 4.678741 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688065 0.000000 9 N 9.806987 12.012262 7.606816 0.000000 10 C 1.318931 1.355931 6.152073 10.862988 0.000000 11 C 2.201372 1.318656 5.760552 11.720554 2.082946 12 C 2.440303 3.587314 3.289167 9.910107 3.468032 13 C 3.198328 4.419679 2.953898 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008183 5.715103 15 C 5.691051 6.889047 3.133081 10.287429 6.726727 16 C 4.971769 6.463462 1.301534 8.865645 6.189096 17 C 6.463434 8.097425 2.300813 7.744383 7.715939 18 C 5.740823 7.617390 1.376348 6.843738 7.045097 19 C 8.882432 11.095677 6.465060 1.159412 9.992830 20 C 6.220460 8.289007 2.455742 5.377783 7.515792 21 C 7.228904 9.254504 3.729600 4.819513 8.482105 22 C 7.971721 10.079754 4.867795 3.501345 9.180855 23 C 7.830748 10.036703 5.070826 2.586423 9.011692 24 C 6.911015 9.155725 4.228669 3.501574 8.108658 25 C 6.047397 8.245440 2.849239 4.820629 7.316354 26 C 3.621378 4.165716 4.409970 11.310403 4.258627 27 C 4.000794 4.543349 5.167452 11.524435 4.470036 28 C 4.963119 4.962413 6.510139 12.848772 5.124640 29 C 5.550514 5.068369 7.178638 13.908674 5.572942 30 C 5.280191 4.722973 6.658395 13.740034 5.398842 31 C 4.366497 4.258738 5.336328 12.503068 4.761995 32 H 2.094528 2.144695 6.882993 10.891822 1.077439 33 H 3.224364 2.146997 6.088932 12.467845 3.140531 34 H 3.497294 5.417266 1.961384 8.143441 4.744552 35 H 5.063417 5.866765 3.314894 10.914416 6.005932 36 H 7.351001 8.954492 3.340554 7.705682 8.581919 37 H 7.624673 9.511745 4.075888 5.620153 8.857818 38 H 8.841278 10.899404 5.825716 3.483151 10.018250 39 H 7.088796 9.347448 4.861801 3.484094 8.221111 40 H 5.505178 7.690834 2.492033 5.632002 6.768474 41 H 3.954510 4.918840 4.919461 10.749415 4.542467 42 H 6.461879 5.754196 8.247112 14.916528 6.338729 43 H 6.035453 5.191753 7.413521 14.629842 6.057318 44 H 3.283753 3.899734 3.763650 10.633791 4.107080 45 H 2.618411 4.195357 2.695682 8.930917 3.814470 46 H 5.622657 7.074703 2.924625 9.531928 6.711133 47 H 6.651964 7.841418 3.442834 10.486310 7.718241 48 H 5.879929 6.795552 4.132805 11.228141 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892102 2.503811 1.499648 2.477764 17 C 7.054190 4.644490 4.772229 3.903890 4.682950 18 C 6.703037 4.263516 4.238401 3.656515 4.326017 19 C 10.730372 8.835976 8.881196 8.881429 9.192104 20 C 7.544416 5.242689 5.249833 4.912716 5.438185 21 C 8.531303 6.309956 6.508862 6.131030 6.725139 22 C 9.485410 7.381118 7.567842 7.321307 7.829416 23 C 9.563985 7.548638 7.585053 7.508319 7.869304 24 C 8.698373 6.686818 6.541433 6.558242 6.809022 25 C 7.652578 5.486651 5.287242 5.200078 5.508827 26 C 3.289617 2.527682 1.516853 2.516190 3.004269 27 C 4.022645 3.635847 2.525830 3.555055 3.567994 28 C 4.603162 4.771013 3.793503 4.696194 4.572109 29 C 4.614861 5.106158 4.334260 5.072569 5.081138 30 C 3.982044 4.384017 3.832055 4.406792 4.702412 31 C 3.266229 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118997 6.635860 7.563651 33 H 1.077243 2.824373 3.702334 4.709073 5.898124 34 H 4.704610 2.636451 1.919521 2.479561 3.009410 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918807 5.584688 5.821973 4.936896 5.688628 37 H 8.707522 6.489441 6.815455 6.306808 7.009149 38 H 10.311712 8.253883 8.534797 8.253647 8.805296 39 H 9.001783 7.131072 6.870058 7.025360 7.144804 40 H 7.110108 4.979959 4.552469 4.566404 4.737526 41 H 4.531180 3.894718 2.722396 3.780377 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037391 43 H 4.437424 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846448 4.213096 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015044 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446755 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446543 2.417684 25 C 4.140543 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192003 5.722786 10.258274 6.734837 27 C 4.828127 7.187927 6.530309 10.534409 7.363121 28 C 6.071582 8.466919 7.874916 11.877289 8.739319 29 C 6.522917 8.911638 8.507863 12.898898 9.517922 30 C 5.829157 8.135068 7.910535 12.682328 9.047119 31 C 4.500092 6.782011 6.560213 11.426457 7.714713 32 H 7.059179 8.501256 7.732619 10.104564 8.038565 33 H 5.474151 7.182670 7.017650 11.440449 8.010800 34 H 2.470417 4.214238 3.203594 7.088303 3.802829 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032631 2.677025 4.580286 2.144395 41 H 4.847976 7.102668 6.268738 9.801494 6.920574 42 H 7.580111 9.971400 9.579872 13.921216 10.586376 43 H 6.474587 8.684624 8.601608 13.555104 9.809005 44 H 3.044625 4.662545 4.599611 9.535451 5.744039 45 H 2.631739 3.929804 3.455184 7.854365 4.314531 46 H 2.745160 4.782417 4.140489 8.473113 5.014404 47 H 2.699096 4.526524 4.395805 9.382195 5.560862 48 H 3.427877 5.713627 5.374978 10.150543 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015532 9.053881 8.999618 7.885113 6.674510 27 C 8.706667 9.619011 9.369449 8.139133 7.046844 28 C 10.083654 11.000496 10.732998 9.484338 8.412934 29 C 10.820400 11.833996 11.694284 10.505180 9.356481 30 C 10.279616 11.387070 11.407705 10.316572 9.085734 31 C 8.923627 10.050468 10.126521 9.085028 7.826046 32 H 8.965767 9.529454 9.243807 8.345803 7.704985 33 H 8.978206 10.028551 10.214770 9.380447 8.252691 34 H 5.149285 6.027660 5.844188 4.703444 3.517958 35 H 6.802466 8.064201 8.377845 7.511502 6.139670 36 H 2.909850 4.235147 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286453 9.087136 8.705440 7.418705 6.423840 42 H 11.894961 12.899896 12.734418 11.525906 10.396921 43 H 10.990483 12.148149 12.253551 11.212380 9.951706 44 H 6.707953 7.877702 8.206680 7.445575 6.197743 45 H 5.310446 6.355979 6.568152 5.796737 4.630965 46 H 6.362746 7.338471 7.212621 6.061701 4.841995 47 H 6.749233 7.894676 8.044716 7.085088 5.784511 48 H 7.780707 8.868332 8.852744 7.736715 6.467173 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138760 5.137779 5.713065 6.259846 6.255406 33 H 3.393764 4.307302 4.736930 4.448320 3.557867 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234987 8.256607 9.528866 9.938505 9.113503 37 H 8.326221 9.154241 10.513597 11.135728 10.472745 38 H 10.034496 10.646456 12.028849 12.830288 12.335222 39 H 8.101128 8.172889 9.469780 10.584761 10.536198 40 H 5.845715 6.097764 7.445966 8.444792 8.270256 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360046 3.611747 4.716640 5.485267 5.324355 47 H 3.995959 4.611082 5.522628 5.913002 5.448145 48 H 2.664146 3.038888 3.795302 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717768 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388156 5.246160 0.000000 35 H 2.804243 7.004629 4.399276 3.488797 0.000000 36 H 7.763642 9.348660 8.016750 5.250609 5.199771 37 H 9.098668 9.414551 9.050749 5.696826 6.828813 38 H 10.984073 10.350747 10.832919 7.057662 8.936624 39 H 9.377410 8.350116 9.752945 4.963981 8.038075 40 H 7.067326 7.169777 7.724773 2.691118 5.585019 41 H 3.358320 5.064705 5.006575 3.154338 4.414027 42 H 3.376735 6.943446 5.222087 6.904325 5.947149 43 H 2.129379 6.934137 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541340 3.533714 2.451207 45 H 4.131001 4.682231 3.705234 2.395417 3.255551 46 H 4.353280 7.438488 6.391897 2.552952 3.054030 47 H 4.500953 8.579712 6.691630 3.837348 2.508585 48 H 3.199575 7.595338 5.774865 3.652633 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263649 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304008 4.943497 4.291477 0.000000 40 H 4.768727 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844803 10.138278 7.348488 5.422765 42 H 10.993710 12.213733 13.900961 11.566775 9.466310 43 H 9.610300 11.099046 13.062622 11.485760 9.182473 44 H 5.522559 6.719411 8.685122 7.983194 5.777265 45 H 4.826426 5.503042 7.206548 6.318562 4.272326 46 H 5.800038 6.802180 8.358538 6.287283 3.970781 47 H 5.429701 6.936664 8.818355 7.499693 5.133017 48 H 6.718218 8.072421 9.857029 7.990491 5.625089 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371533 6.436935 6.187934 4.651631 4.331885 47 H 4.720234 6.816445 6.074745 4.766735 4.906386 48 H 3.315816 5.104016 4.705301 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470445929 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071925706 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000007 -0.000008 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2553. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2553. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000149 0.000005668 0.000002176 2 9 0.000002848 0.000004305 0.000002045 3 9 -0.000002773 -0.000002414 -0.000001242 4 8 -0.000001024 -0.000001354 -0.000000670 5 7 0.000004714 -0.000001073 0.000000069 6 7 0.000004990 -0.000003856 -0.000000818 7 7 0.000007158 -0.000003192 -0.000000221 8 7 -0.000001457 0.000001266 0.000000343 9 7 -0.000003600 -0.000007475 -0.000003286 10 6 0.000006172 -0.000004751 -0.000001030 11 6 0.000006446 -0.000000659 0.000000188 12 6 0.000002998 0.000000442 0.000000639 13 6 0.000000227 0.000000707 0.000000362 14 6 -0.000001115 0.000003197 0.000001112 15 6 -0.000004050 0.000003355 0.000000800 16 6 -0.000000973 0.000003251 0.000001007 17 6 -0.000000167 0.000003983 0.000001495 18 6 -0.000001116 0.000001679 0.000000731 19 6 -0.000003190 -0.000005920 -0.000002646 20 6 -0.000001659 -0.000000223 -0.000000328 21 6 -0.000000840 -0.000000051 -0.000000178 22 6 -0.000001498 -0.000001848 -0.000000878 23 6 -0.000002685 -0.000003976 -0.000001885 24 6 -0.000003406 -0.000004194 -0.000002122 25 6 -0.000002982 -0.000002320 -0.000001216 26 6 0.000000209 0.000000841 0.000000377 27 6 -0.000001224 -0.000000865 -0.000000560 28 6 -0.000001404 -0.000000700 -0.000000452 29 6 -0.000000033 0.000000979 0.000000424 30 6 0.000001408 0.000002743 0.000001159 31 6 0.000001417 0.000002686 0.000001152 32 1 0.000006575 -0.000006721 -0.000001777 33 1 0.000006936 0.000000852 0.000001218 34 1 -0.000001321 -0.000001187 -0.000000599 35 1 -0.000000129 0.000004771 0.000001828 36 1 0.000000125 0.000004859 0.000001867 37 1 0.000000162 0.000001532 0.000000626 38 1 -0.000000788 -0.000001728 -0.000000761 39 1 -0.000004426 -0.000005830 -0.000002789 40 1 -0.000003492 -0.000002513 -0.000001416 41 1 -0.000002308 -0.000002267 -0.000001151 42 1 -0.000000195 0.000001052 0.000000407 43 1 0.000002421 0.000004164 0.000001905 44 1 0.000004059 0.000002367 0.000001397 45 1 0.000003142 0.000000073 0.000000449 46 1 -0.000005059 0.000001776 0.000000065 47 1 -0.000004996 0.000005056 0.000001342 48 1 -0.000004248 0.000003513 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000288 RMS 0.000000049 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= 4.27D-11 DEPred=-4.67D-12 R=-9.15D+00 Trust test=-9.15D+00 RLast= 5.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-3.64061966D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003426 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000206 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-1.580737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103182 6.706959 2 9 0 -1.697966 11.030860 3.033322 3 9 0 2.321137 9.169677 -0.074243 4 8 0 1.177307 8.315298 4.492337 5 7 0 1.079653 11.286662 4.980767 6 7 0 2.365457 11.070309 5.325493 7 7 0 2.158586 13.025052 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577044 4.015024 12.028603 10 6 0 2.968314 12.140078 4.844102 11 6 0 0.977263 12.448358 4.315573 12 6 0 0.046921 10.313799 5.240856 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262510 7.089587 3.487092 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170529 7.374857 8.072291 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820726 4.525165 11.313079 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209375 6.270727 10.078593 22 6 0 0.686360 5.659825 10.934074 23 6 0 1.889805 5.153209 10.432563 24 6 0 2.181367 5.264856 9.070390 25 6 0 1.275706 5.875500 8.223221 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221331 9.171602 1.995008 28 6 0 1.317700 9.627940 0.693628 29 6 0 0.424062 10.533392 0.153382 30 6 0 -0.604300 11.000363 0.960185 31 6 0 -0.697941 10.542414 2.259045 32 1 0 4.029010 12.289426 4.960264 33 1 0 0.037496 12.824267 3.946815 34 1 0 0.991857 7.854062 5.328287 35 1 0 -2.085135 8.975085 4.125313 36 1 0 -2.727359 7.232225 8.982018 37 1 0 -1.127584 6.672503 10.482511 38 1 0 0.464480 5.577919 11.988011 39 1 0 3.110677 4.872330 8.683989 40 1 0 1.494905 5.956710 7.169180 41 1 0 1.937669 8.464716 2.381696 42 1 0 0.534551 10.864834 -0.868150 43 1 0 -1.328842 11.713583 0.596342 44 1 0 -0.907547 10.831519 5.209449 45 1 0 0.199148 9.921032 6.243299 46 1 0 -0.412090 6.452174 3.721659 47 1 0 -2.178040 6.518122 3.627610 48 1 0 -1.197680 7.387415 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849538 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382613 3.401932 5.619256 3.012823 0.000000 6 N 6.201982 4.665513 5.724641 3.113829 1.348680 7 N 7.487705 4.498753 5.767249 4.819061 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523554 9 N 9.328374 12.568324 13.214637 9.002578 10.430037 10 C 7.364391 5.126739 5.782062 4.237969 2.077026 11 C 6.297024 3.287904 5.641475 4.141671 1.342573 12 C 3.966848 2.903793 5.893332 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752969 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474306 4.990843 5.951758 18 C 2.538386 6.275024 8.760670 4.097474 5.467123 19 C 8.171589 11.458491 12.308216 7.974237 9.425888 20 C 3.975443 7.546958 9.488469 4.771023 6.242612 21 C 4.688198 8.631953 10.857600 6.108143 7.266982 22 C 6.059624 9.846568 11.669388 6.984880 8.201088 23 C 6.749036 10.107801 11.256600 6.767034 8.246070 24 C 6.283987 9.205554 9.944420 5.592129 7.362129 25 C 4.971896 7.896550 8.988461 4.458900 6.311308 26 C 5.204112 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740923 3.611721 2.347430 4.930907 4.929590 30 C 6.833827 2.344127 3.602726 4.781191 4.368379 31 C 5.531208 1.355778 4.055056 3.669359 3.334894 32 H 8.283878 6.172143 6.164083 4.913741 3.115231 33 H 6.208956 2.657557 5.894061 4.682688 2.125883 34 H 4.138779 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011368 36 H 2.442369 7.132760 10.547839 6.047868 6.851410 37 H 4.410473 8.649337 11.383085 6.625216 7.512094 38 H 6.753044 10.705008 12.721866 8.011648 9.059231 39 H 7.106786 9.642643 9.787604 5.758637 7.680011 40 H 4.915173 7.283320 7.966995 3.581801 5.776676 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889390 43 H 7.269891 2.557584 4.499277 5.745250 5.020587 44 H 3.696829 2.323796 6.411204 3.345480 2.051442 45 H 3.624958 3.890336 6.706617 2.569250 2.057722 46 H 4.223793 4.805378 5.409642 2.567365 5.213725 47 H 3.538330 4.576948 6.401332 3.903326 5.931490 48 H 4.648429 3.724849 4.678741 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688058 0.000000 9 N 9.806971 12.012238 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862970 0.000000 11 C 2.201372 1.318656 5.760543 11.720529 2.082946 12 C 2.440303 3.587314 3.289158 9.910088 3.468032 13 C 3.198323 4.419680 2.953894 9.960676 4.224033 14 C 4.643579 5.818272 2.463265 10.008187 5.715101 15 C 5.691047 6.889047 3.133093 10.287450 6.726724 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463469 8.097453 2.300813 7.744383 7.715973 18 C 5.740837 7.617398 1.376349 6.843739 7.045111 19 C 8.882419 11.095657 6.465062 1.159412 9.992815 20 C 6.220466 8.289007 2.455742 5.377784 7.515797 21 C 7.228949 9.254541 3.729603 4.819513 8.482151 22 C 7.971755 10.079781 4.867797 3.501345 9.180891 23 C 7.830739 10.036688 5.070827 2.586423 9.011682 24 C 6.910964 9.155672 4.228669 3.501574 8.108605 25 C 6.047348 8.245390 2.849237 4.820629 7.316303 26 C 3.621367 4.165714 4.409969 11.310402 4.258618 27 C 4.000780 4.543350 5.167453 11.524440 4.470026 28 C 4.963103 4.962412 6.510140 12.848779 5.124626 29 C 5.550498 5.068364 7.178638 13.908677 5.572926 30 C 5.280176 4.722965 6.658393 13.740031 5.398826 31 C 4.366485 4.258731 5.336326 12.503063 4.761983 32 H 2.094528 2.144695 6.882989 10.891806 1.077439 33 H 3.224365 2.146996 6.088923 12.467818 3.140531 34 H 3.497288 5.417266 1.961385 8.143442 4.744549 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351044 8.954528 3.340553 7.705684 8.581962 37 H 7.624754 9.511817 4.075893 5.620153 8.857901 38 H 8.841335 10.899453 5.825719 3.483151 10.018311 39 H 7.088708 9.347361 4.861799 3.484095 8.221019 40 H 5.505083 7.690747 2.492030 5.632001 6.768380 41 H 3.954498 4.918844 4.919463 10.749424 4.542461 42 H 6.461862 5.754190 8.247112 14.916532 6.338712 43 H 6.035438 5.191742 7.413519 14.629837 6.057302 44 H 3.283755 3.899733 3.763638 10.633768 4.107080 45 H 2.618416 4.195357 2.695670 8.930893 3.814472 46 H 5.622652 7.074703 2.924642 9.531957 6.711130 47 H 6.651960 7.841418 3.442845 10.486334 7.718238 48 H 5.879923 6.795551 4.132816 11.228165 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054214 4.644512 4.772239 3.903890 4.682940 18 C 6.703042 4.263521 4.238405 3.656516 4.326020 19 C 10.730351 8.835959 8.881192 8.881433 9.192124 20 C 7.544412 5.242684 5.249833 4.912718 5.438195 21 C 8.531332 6.309977 6.508877 6.131034 6.725140 22 C 9.485429 7.381130 7.567853 7.321311 7.829422 23 C 9.563968 7.548624 7.585050 7.508322 7.869321 24 C 8.698324 6.686779 6.541416 6.558244 6.809049 25 C 7.652531 5.486611 5.287224 5.200079 5.508853 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022650 3.635846 2.525830 3.555054 3.567992 28 C 4.603166 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702340 4.709075 5.898129 34 H 4.704610 2.636447 1.919520 2.479563 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918837 5.584714 5.821983 4.936894 5.688615 37 H 8.707583 6.489487 6.815483 6.306815 7.009141 38 H 10.311750 8.253909 8.534815 8.253652 8.805297 39 H 9.001706 7.131013 6.870030 7.025360 7.144840 40 H 7.110030 4.979891 4.552432 4.566403 4.737565 41 H 4.531188 3.894718 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829157 8.135073 7.910538 12.682326 9.047120 31 C 4.500093 6.782018 6.560215 11.426453 7.714713 32 H 7.059185 8.501293 7.732635 10.104552 8.038573 33 H 5.474153 7.182688 7.017651 11.440425 8.010793 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579874 13.921220 10.586379 43 H 6.474588 8.684630 8.601610 13.555100 9.809004 44 H 3.044626 4.662564 4.599611 9.535430 5.744030 45 H 2.631746 3.929833 3.455191 7.854344 4.314525 46 H 2.745162 4.782411 4.140497 8.473141 5.014420 47 H 2.699093 4.526505 4.395805 9.382216 5.560870 48 H 3.427876 5.713617 5.374981 10.150566 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999618 7.885100 6.674496 27 C 8.706683 9.619026 9.369454 8.139126 7.046834 28 C 10.083670 11.000512 10.733004 9.484332 8.412926 29 C 10.820414 11.834009 11.694286 10.505171 9.356471 30 C 10.279629 11.387080 11.407704 10.316559 9.085720 31 C 8.923639 10.050477 10.126518 9.085013 7.826031 32 H 8.965821 9.529498 9.243801 8.345748 7.704935 33 H 8.978226 10.028562 10.214750 9.380400 8.252647 34 H 5.149302 6.027674 5.844190 4.703430 3.517942 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286471 9.087153 8.705448 7.418701 6.423834 42 H 11.894975 12.899910 12.734422 11.525899 10.396913 43 H 10.990494 12.148158 12.253548 11.212366 9.951691 44 H 6.707968 7.877708 8.206662 7.445535 6.197704 45 H 5.310471 6.355992 6.568134 5.796690 4.630917 46 H 6.362753 7.338483 7.212646 6.061738 4.842031 47 H 6.749224 7.894674 8.044734 7.085123 5.784546 48 H 7.780711 8.868340 8.852764 7.736743 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137765 5.713046 6.259825 6.255387 33 H 3.393775 4.307316 4.736946 4.448333 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234995 8.256612 9.528870 9.938510 9.113509 37 H 8.326247 9.154267 10.513622 11.135752 10.472769 38 H 10.034515 10.646478 12.028871 12.830308 12.335239 39 H 8.101104 8.172872 9.469765 10.584743 10.536175 40 H 5.845686 6.097740 7.445946 8.444771 8.270230 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611742 4.716634 5.485262 5.324350 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717754 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416209 5.388153 5.246161 0.000000 35 H 2.804244 7.004624 4.399276 3.488798 0.000000 36 H 7.763650 9.348707 8.016773 5.250619 5.199769 37 H 9.098692 9.414643 9.050798 5.696853 6.828818 38 H 10.984089 10.350818 10.832946 7.057682 8.936626 39 H 9.377384 8.350017 9.752875 4.963956 8.038071 40 H 7.067297 7.169679 7.724703 2.691076 5.585015 41 H 3.358320 5.064694 5.006590 3.154340 4.414026 42 H 3.376735 6.943423 5.222100 6.904326 5.947149 43 H 2.129379 6.934118 3.784992 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395412 3.255553 46 H 4.353276 7.438483 6.391901 2.552961 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199574 7.595331 5.774871 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844830 10.138302 7.348474 5.422743 42 H 10.993713 12.213757 13.900981 11.566758 9.466290 43 H 9.610306 11.099069 13.062638 11.485735 9.182448 44 H 5.522582 6.719450 8.685141 7.983138 5.777204 45 H 4.826460 5.503097 7.206577 6.318493 4.272247 46 H 5.800029 6.802176 8.358545 6.287329 3.970833 47 H 5.429676 6.936640 8.818345 7.499742 5.133072 48 H 6.718205 8.072417 9.857033 7.990527 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436929 6.187930 4.651630 4.331888 47 H 4.720232 6.816444 6.074746 4.766735 4.906389 48 H 3.315817 5.104014 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468883208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070362989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 -0.000013 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2378. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2378. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3327 2859. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000109 0.000005697 0.000002228 2 9 0.000002908 0.000004317 0.000002004 3 9 -0.000002737 -0.000002417 -0.000001279 4 8 -0.000001140 -0.000001330 -0.000000605 5 7 0.000004659 -0.000001434 0.000000018 6 7 0.000004486 -0.000003605 -0.000000780 7 7 0.000007502 -0.000003083 -0.000000367 8 7 -0.000001430 0.000001285 0.000000293 9 7 -0.000003686 -0.000007433 -0.000003357 10 6 0.000006221 -0.000004688 -0.000001133 11 6 0.000006550 -0.000000908 0.000000624 12 6 0.000003175 0.000000555 0.000000578 13 6 0.000000331 0.000000866 0.000000335 14 6 -0.000001139 0.000003133 0.000001097 15 6 -0.000004025 0.000003403 0.000000824 16 6 -0.000000907 0.000003116 0.000001149 17 6 -0.000000294 0.000004069 0.000001558 18 6 -0.000001131 0.000001690 0.000000411 19 6 -0.000003151 -0.000005933 -0.000002626 20 6 -0.000001621 -0.000000244 -0.000000262 21 6 -0.000000870 -0.000000039 -0.000000097 22 6 -0.000001345 -0.000001880 -0.000000903 23 6 -0.000002727 -0.000003957 -0.000001868 24 6 -0.000003470 -0.000004226 -0.000002053 25 6 -0.000002863 -0.000002388 -0.000001273 26 6 0.000000126 0.000000859 0.000000326 27 6 -0.000001285 -0.000000856 -0.000000460 28 6 -0.000001337 -0.000000765 -0.000000460 29 6 -0.000000084 0.000001059 0.000000376 30 6 0.000001350 0.000002740 0.000001249 31 6 0.000001475 0.000002561 0.000001177 32 1 0.000006585 -0.000006688 -0.000001783 33 1 0.000006804 0.000000878 0.000001162 34 1 -0.000001340 -0.000001161 -0.000000658 35 1 -0.000000110 0.000004758 0.000001818 36 1 0.000000128 0.000004847 0.000001902 37 1 0.000000157 0.000001598 0.000000624 38 1 -0.000000781 -0.000001702 -0.000000750 39 1 -0.000004439 -0.000005851 -0.000002792 40 1 -0.000003532 -0.000002528 -0.000001395 41 1 -0.000002297 -0.000002256 -0.000001152 42 1 -0.000000179 0.000001055 0.000000376 43 1 0.000002418 0.000004162 0.000001902 44 1 0.000004106 0.000002338 0.000001409 45 1 0.000003144 0.000000080 0.000000390 46 1 -0.000005069 0.000001768 0.000000062 47 1 -0.000005009 0.000005040 0.000001334 48 1 -0.000004235 0.000003498 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007502 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000028 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= -1.59D-11 DEPred=-1.58D-11 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.53874674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00001 -0.00001 -1.34747 D15 2.79713 -0.00000 0.00000 -0.00001 -0.00001 2.79712 D16 0.75016 -0.00000 0.00000 -0.00001 -0.00001 0.75015 D17 1.70792 -0.00000 0.00000 -0.00001 -0.00001 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00001 -0.00001 -0.43068 D19 -2.47765 0.00000 0.00000 -0.00001 -0.00001 -2.47766 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 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0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-6.688036D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103200 6.706965 2 9 0 -1.697972 11.030852 3.033314 3 9 0 2.321150 9.169683 -0.074236 4 8 0 1.177310 8.315308 4.492343 5 7 0 1.079641 11.286670 4.980770 6 7 0 2.365442 11.070326 5.325511 7 7 0 2.158572 13.025061 4.211879 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577039 4.014999 12.028592 10 6 0 2.968299 12.140094 4.844118 11 6 0 0.977251 12.448361 4.315569 12 6 0 0.046911 10.313803 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262497 7.089581 3.487094 16 6 0 -1.427896 7.895380 5.824323 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525146 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209356 6.270756 10.078597 22 6 0 0.686377 5.659848 10.934076 23 6 0 1.889803 5.153197 10.432557 24 6 0 2.181349 5.264814 9.070378 25 6 0 1.275690 5.875465 8.223211 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317707 9.627942 0.693631 29 6 0 0.424066 10.533389 0.153381 30 6 0 -0.604300 11.000355 0.960180 31 6 0 -0.697943 10.542408 2.259040 32 1 0 4.028993 12.289449 4.960289 33 1 0 0.037486 12.824263 3.946799 34 1 0 0.991858 7.854068 5.328291 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727347 7.232251 8.982027 37 1 0 -1.127550 6.672561 10.482521 38 1 0 0.464510 5.577965 11.988018 39 1 0 3.110645 4.872261 8.683970 40 1 0 1.494875 5.956652 7.169166 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534557 10.864829 -0.868152 43 1 0 -1.328845 11.713571 0.596333 44 1 0 -0.907559 10.831519 5.209444 45 1 0 0.199136 9.921038 6.243299 46 1 0 -0.412076 6.452171 3.721667 47 1 0 -2.178026 6.518113 3.627608 48 1 0 -1.197662 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401935 5.619259 3.012821 0.000000 6 N 6.201959 4.665518 5.724655 3.113832 1.348680 7 N 7.487684 4.498758 5.767248 4.819057 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523559 9 N 9.328373 12.568332 13.214631 9.002577 10.430052 10 C 7.364368 5.126745 5.782072 4.237969 2.077026 11 C 6.297005 3.287907 5.641471 4.141667 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752981 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990837 5.951741 18 C 2.538386 6.275023 8.760667 4.097471 5.467118 19 C 8.171588 11.458498 12.308210 7.974237 9.425900 20 C 3.975442 7.546960 9.488465 4.771021 6.242613 21 C 4.688198 8.631947 10.857590 6.108131 7.266962 22 C 6.059624 9.846565 11.669377 6.984870 8.201075 23 C 6.749036 10.107807 11.256595 6.767033 8.246080 24 C 6.283986 9.205567 9.944421 5.592138 7.362160 25 C 4.971895 7.896563 8.988464 4.458911 6.311338 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930908 4.929594 30 C 6.833822 2.344127 3.602726 4.781191 4.368384 31 C 5.531201 1.355778 4.055056 3.669359 3.334898 32 H 8.283854 6.172149 6.164099 4.913742 3.115231 33 H 6.208940 2.657554 5.894048 4.682681 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132754 10.547838 6.047862 6.851389 37 H 4.410474 8.649322 11.383070 6.625197 7.512054 38 H 6.753045 10.705000 12.721852 8.011633 9.059206 39 H 7.106784 9.642664 9.787611 5.758654 7.680060 40 H 4.915171 7.283341 7.967005 3.581827 5.776728 41 H 6.501282 4.497505 2.583729 2.248395 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889394 43 H 7.269885 2.557583 4.499277 5.745250 5.020591 44 H 3.696809 2.323796 6.411204 3.345480 2.051443 45 H 3.624935 3.890336 6.706618 2.569249 2.057722 46 H 4.223803 4.805380 5.409646 2.567366 5.213726 47 H 3.538350 4.576948 6.401332 3.903326 5.931490 48 H 4.648440 3.724851 4.678739 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688062 0.000000 9 N 9.806982 12.012255 7.606816 0.000000 10 C 1.318931 1.355931 6.152072 10.862983 0.000000 11 C 2.201372 1.318656 5.760549 11.720546 2.082946 12 C 2.440303 3.587315 3.289164 9.910101 3.468032 13 C 3.198327 4.419679 2.953897 9.960679 4.224034 14 C 4.643582 5.818272 2.463263 10.008185 5.715102 15 C 5.691051 6.889046 3.133085 10.287437 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463447 8.097436 2.300813 7.744383 7.715952 18 C 5.740828 7.617393 1.376349 6.843739 7.045102 19 C 8.882428 11.095671 6.465061 1.159412 9.992825 20 C 6.220463 8.289008 2.455742 5.377784 7.515794 21 C 7.228920 9.254518 3.729601 4.819513 8.482122 22 C 7.971733 10.079765 4.867796 3.501345 9.180868 23 C 7.830745 10.036699 5.070826 2.586423 9.011689 24 C 6.910997 9.155706 4.228669 3.501574 8.108639 25 C 6.047380 8.245422 2.849238 4.820629 7.316336 26 C 3.621376 4.165714 4.409970 11.310403 4.258624 27 C 4.000791 4.543349 5.167453 11.524437 4.470033 28 C 4.963117 4.962412 6.510139 12.848776 5.124637 29 C 5.550511 5.068367 7.178638 13.908676 5.572938 30 C 5.280187 4.722969 6.658394 13.740034 5.398837 31 C 4.366494 4.258735 5.336327 12.503067 4.761991 32 H 2.094528 2.144695 6.882992 10.891817 1.077439 33 H 3.224364 2.146997 6.088929 12.467836 3.140531 34 H 3.497293 5.417266 1.961385 8.143442 4.744551 35 H 5.063417 5.866764 3.314894 10.914416 6.005931 36 H 7.351016 8.954506 3.340553 7.705683 8.581935 37 H 7.624702 9.511772 4.075890 5.620153 8.857849 38 H 8.841299 10.899423 5.825717 3.483151 10.018273 39 H 7.088765 9.347417 4.861800 3.484094 8.221079 40 H 5.505144 7.690803 2.492032 5.632002 6.768440 41 H 3.954508 4.918841 4.919462 10.749419 4.542467 42 H 6.461875 5.754193 8.247112 14.916530 6.338725 43 H 6.035449 5.191749 7.413520 14.629841 6.057313 44 H 3.283754 3.899734 3.763645 10.633783 4.107080 45 H 2.618412 4.195357 2.695678 8.930909 3.814470 46 H 5.622657 7.074703 2.924631 9.531938 6.711132 47 H 6.651963 7.841418 3.442838 10.486319 7.718240 48 H 5.879928 6.795551 4.132809 11.228149 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054199 4.644498 4.772233 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656515 4.326018 19 C 10.730365 8.835970 8.881195 8.881431 9.192111 20 C 7.544415 5.242687 5.249833 4.912717 5.438189 21 C 8.531315 6.309964 6.508868 6.131031 6.725139 22 C 9.485418 7.381123 7.567846 7.321309 7.829418 23 C 9.563980 7.548634 7.585052 7.508320 7.869310 24 C 8.698356 6.686804 6.541427 6.558243 6.809032 25 C 7.652561 5.486637 5.287236 5.200078 5.508836 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022646 3.635847 2.525830 3.555055 3.567993 28 C 4.603163 4.771014 3.793503 4.696193 4.572107 29 C 4.614861 5.106159 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123146 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702335 4.709073 5.898124 34 H 4.704609 2.636449 1.919521 2.479561 3.009412 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918818 5.584697 5.821977 4.936895 5.688624 37 H 8.707545 6.489458 6.815465 6.306810 7.009146 38 H 10.311727 8.253893 8.534804 8.253649 8.805296 39 H 9.001755 7.131051 6.870048 7.025360 7.144817 40 H 7.110080 4.979934 4.552456 4.566404 4.737540 41 H 4.531182 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153162 5.413612 6.115856 6.037389 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534412 7.363123 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059181 8.501270 7.732625 10.104561 8.038568 33 H 5.474152 7.182677 7.017651 11.440441 8.010798 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268740 9.801498 6.920576 42 H 7.580111 9.971401 9.579873 13.921218 10.586378 43 H 6.474587 8.684626 8.601609 13.555103 9.809005 44 H 3.044625 4.662552 4.599611 9.535443 5.744035 45 H 2.631742 3.929815 3.455187 7.854358 4.314529 46 H 2.745160 4.782415 4.140491 8.473123 5.014409 47 H 2.699095 4.526517 4.395805 9.382203 5.560865 48 H 3.427877 5.713623 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053885 8.999618 7.885108 6.674505 27 C 8.706673 9.619017 9.369452 8.139131 7.046841 28 C 10.083660 11.000502 10.733001 9.484337 8.412931 29 C 10.820405 11.834001 11.694285 10.505177 9.356477 30 C 10.279621 11.387074 11.407705 10.316568 9.085729 31 C 8.923631 10.050472 10.126520 9.085023 7.826041 32 H 8.965787 9.529471 9.243806 8.345784 7.704967 33 H 8.978214 10.028556 10.214763 9.380430 8.252675 34 H 5.149291 6.027665 5.844189 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705444 7.418704 6.423838 42 H 11.894966 12.899902 12.734420 11.525904 10.396918 43 H 10.990487 12.148152 12.253551 11.212375 9.951701 44 H 6.707958 7.877705 8.206674 7.445560 6.197729 45 H 5.310455 6.355984 6.568146 5.796720 4.630948 46 H 6.362748 7.338475 7.212629 6.061714 4.842008 47 H 6.749230 7.894675 8.044722 7.085101 5.784524 48 H 7.780708 8.868335 8.852751 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138757 5.137776 5.713060 6.259841 6.255401 33 H 3.393766 4.307305 4.736933 4.448322 3.557868 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326230 9.154251 10.513606 11.135737 10.472754 38 H 10.034503 10.646465 12.028858 12.830296 12.335229 39 H 8.101119 8.172884 9.469776 10.584755 10.536190 40 H 5.845705 6.097756 7.445959 8.444785 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717764 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416209 5.388156 5.246159 0.000000 35 H 2.804243 7.004628 4.399275 3.488797 0.000000 36 H 7.763645 9.348677 8.016759 5.250613 5.199770 37 H 9.098677 9.414585 9.050768 5.696836 6.828815 38 H 10.984079 10.350774 10.832930 7.057670 8.936625 39 H 9.377401 8.350081 9.752920 4.963972 8.038073 40 H 7.067315 7.169742 7.724747 2.691103 5.585018 41 H 3.358320 5.064703 5.006579 3.154339 4.414026 42 H 3.376735 6.943440 5.222089 6.904325 5.947149 43 H 2.129379 6.934131 3.784986 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533713 2.451207 45 H 4.131001 4.682232 3.705234 2.395415 3.255552 46 H 4.353279 7.438487 6.391897 2.552955 3.054030 47 H 4.500953 8.579711 6.691630 3.837350 2.508585 48 H 3.199575 7.595336 5.774865 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844813 10.138288 7.348484 5.422757 42 H 10.993711 12.213742 13.900969 11.566769 9.466303 43 H 9.610302 11.099055 13.062628 11.485751 9.182464 44 H 5.522567 6.719425 8.685129 7.983174 5.777243 45 H 4.826439 5.503063 7.206559 6.318537 4.272297 46 H 5.800035 6.802178 8.358540 6.287299 3.970799 47 H 5.429692 6.936656 8.818352 7.499711 5.133037 48 H 6.718213 8.072419 9.857030 7.990504 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371530 6.436933 6.187933 4.651631 4.331887 47 H 4.720233 6.816443 6.074745 4.766735 4.906387 48 H 3.315815 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469290196 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070769982 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000009 -0.000010 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3271. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3059 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3256. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3177 2633. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000065 0.000005681 0.000002199 2 9 0.000002869 0.000004289 0.000002034 3 9 -0.000002783 -0.000002411 -0.000001236 4 8 -0.000001026 -0.000001334 -0.000000689 5 7 0.000004814 -0.000001190 0.000000163 6 7 0.000004756 -0.000003760 -0.000000960 7 7 0.000007348 -0.000003105 -0.000000210 8 7 -0.000001468 0.000001239 0.000000400 9 7 -0.000003675 -0.000007421 -0.000003356 10 6 0.000006203 -0.000004789 -0.000000998 11 6 0.000006358 -0.000000848 0.000000264 12 6 0.000003096 0.000000577 0.000000622 13 6 0.000000249 0.000000692 0.000000384 14 6 -0.000001141 0.000003195 0.000001060 15 6 -0.000004052 0.000003378 0.000000810 16 6 -0.000000871 0.000003204 0.000001121 17 6 -0.000000211 0.000003987 0.000001503 18 6 -0.000001036 0.000001732 0.000000538 19 6 -0.000002974 -0.000006066 -0.000002437 20 6 -0.000001636 -0.000000246 -0.000000290 21 6 -0.000000893 -0.000000019 -0.000000237 22 6 -0.000001596 -0.000001817 -0.000000830 23 6 -0.000002720 -0.000003948 -0.000001941 24 6 -0.000003387 -0.000004169 -0.000002240 25 6 -0.000003030 -0.000002287 -0.000001257 26 6 0.000000179 0.000000835 0.000000395 27 6 -0.000001213 -0.000000878 -0.000000557 28 6 -0.000001358 -0.000000721 -0.000000469 29 6 -0.000000056 0.000000993 0.000000421 30 6 0.000001404 0.000002748 0.000001160 31 6 0.000001386 0.000002714 0.000001168 32 1 0.000006588 -0.000006711 -0.000001787 33 1 0.000006847 0.000000897 0.000001188 34 1 -0.000001331 -0.000001193 -0.000000589 35 1 -0.000000132 0.000004780 0.000001817 36 1 0.000000118 0.000004853 0.000001866 37 1 0.000000174 0.000001515 0.000000625 38 1 -0.000000785 -0.000001746 -0.000000719 39 1 -0.000004393 -0.000005836 -0.000002778 40 1 -0.000003493 -0.000002510 -0.000001379 41 1 -0.000002305 -0.000002273 -0.000001145 42 1 -0.000000190 0.000001052 0.000000399 43 1 0.000002427 0.000004160 0.000001910 44 1 0.000004044 0.000002364 0.000001395 45 1 0.000003130 0.000000067 0.000000425 46 1 -0.000005048 0.000001768 0.000000069 47 1 -0.000005003 0.000005048 0.000001340 48 1 -0.000004247 0.000003513 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000055 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= 1.73D-11 DEPred=-6.69D-12 R=-2.58D+00 Trust test=-2.58D+00 RLast= 6.18D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-6.54392953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004972 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000296 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-3.218651D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103158 6.706952 2 9 0 -1.697957 11.030872 3.033334 3 9 0 2.321119 9.169669 -0.074255 4 8 0 1.177304 8.315286 4.492328 5 7 0 1.079669 11.286651 4.980764 6 7 0 2.365476 11.070287 5.325472 7 7 0 2.158605 13.025040 4.211873 8 7 0 -0.480507 7.326307 6.511778 9 7 0 3.577051 4.015057 12.028619 10 6 0 2.968335 12.140055 4.844082 11 6 0 0.977279 12.448353 4.315580 12 6 0 0.046934 10.313793 5.240858 13 6 0 0.063484 9.133603 4.239503 14 6 0 -1.258135 8.319266 4.395884 15 6 0 -1.262526 7.089595 3.487089 16 6 0 -1.427901 7.895379 5.824324 17 6 0 -2.170539 7.374832 8.072283 18 6 0 -0.877209 7.027834 7.795475 19 6 0 2.820731 4.525191 11.313092 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209398 6.270691 10.078587 22 6 0 0.686339 5.659797 10.934072 23 6 0 1.889807 5.153226 10.432572 24 6 0 2.181390 5.264909 9.070406 25 6 0 1.275726 5.875544 8.223233 26 6 0 0.192753 9.629653 2.811895 27 6 0 1.221322 9.171597 1.995002 28 6 0 1.317688 9.627937 0.693623 29 6 0 0.424054 10.533398 0.153384 30 6 0 -0.604300 11.000373 0.960193 31 6 0 -0.697939 10.542421 2.259051 32 1 0 4.029033 12.289395 4.960232 33 1 0 0.037510 12.824272 3.946836 34 1 0 0.991855 7.854055 5.328282 35 1 0 -2.085135 8.975096 4.125320 36 1 0 -2.727374 7.232189 8.982006 37 1 0 -1.127626 6.672431 10.482498 38 1 0 0.464442 5.577863 11.988003 39 1 0 3.110718 4.872417 8.684013 40 1 0 1.494942 5.956780 7.169199 41 1 0 1.937657 8.464704 2.381685 42 1 0 0.534541 10.864842 -0.868149 43 1 0 -1.328839 11.713601 0.596355 44 1 0 -0.907532 10.831518 5.209458 45 1 0 0.199165 9.921023 6.243299 46 1 0 -0.412107 6.452176 3.721649 47 1 0 -2.178058 6.518135 3.627609 48 1 0 -1.197700 7.387427 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849550 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647059 4.215471 4.784555 0.000000 5 N 5.382640 3.401927 5.619255 3.012825 0.000000 6 N 6.202012 4.665505 5.724628 3.113826 1.348680 7 N 7.487732 4.498747 5.767251 4.819065 2.185702 8 N 2.551101 5.225472 7.390732 2.793670 4.523547 9 N 9.328375 12.568314 13.214649 9.002580 10.430018 10 C 7.364420 5.126731 5.782051 4.237969 2.077026 11 C 6.297049 3.287901 5.641482 4.141677 1.342573 12 C 3.966873 2.903792 5.893332 2.414966 1.442444 13 C 3.993465 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752954 3.991136 5.463734 2.909569 5.033113 16 C 1.731166 4.206408 7.104379 2.955948 4.301189 17 C 1.711870 6.243474 9.474308 4.990850 5.951780 18 C 2.538386 6.275023 8.760673 4.097479 5.467128 19 C 8.171590 11.458482 12.308227 7.974240 9.425870 20 C 3.975443 7.546954 9.488475 4.771027 6.242609 21 C 4.688197 8.631959 10.857614 6.108158 7.267004 22 C 6.059623 9.846571 11.669402 6.984893 8.201102 23 C 6.749037 10.107794 11.256609 6.767037 8.246056 24 C 6.283989 9.205537 9.944420 5.592119 7.362088 25 C 4.971898 7.896534 8.988460 4.458888 6.311270 26 C 5.204119 2.363733 3.615437 2.349629 2.869888 27 C 6.352224 3.613478 2.343369 2.640425 3.661734 28 C 7.503059 4.066521 1.344068 4.021557 4.602995 29 C 7.740926 3.611721 2.347430 4.930907 4.929586 30 C 6.833833 2.344127 3.602726 4.781191 4.368375 31 C 5.531216 1.355778 4.055056 3.669359 3.334890 32 H 8.283908 6.172133 6.164066 4.913740 3.115231 33 H 6.208977 2.657558 5.894079 4.682696 2.125883 34 H 4.138787 4.753319 5.717095 0.972596 3.451261 35 H 2.844880 2.359779 6.090104 3.348664 4.011366 36 H 2.442368 7.132769 10.547842 6.047877 6.851437 37 H 4.410471 8.649354 11.383104 6.625240 7.512141 38 H 6.753043 10.705016 12.721886 8.011667 9.059259 39 H 7.106788 9.642619 9.787599 5.758616 7.679949 40 H 4.915177 7.283295 7.966984 3.581770 5.776610 41 H 6.501286 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889386 43 H 7.269897 2.557584 4.499277 5.745250 5.020582 44 H 3.696854 2.323796 6.411205 3.345480 2.051442 45 H 3.624989 3.890335 6.706616 2.569250 2.057723 46 H 4.223780 4.805377 5.409637 2.567363 5.213724 47 H 3.538305 4.576949 6.401330 3.903325 5.931489 48 H 4.648415 3.724848 4.678739 3.271839 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688051 0.000000 9 N 9.806955 12.012215 7.606819 0.000000 10 C 1.318931 1.355931 6.152064 10.862951 0.000000 11 C 2.201372 1.318656 5.760536 11.720506 2.082946 12 C 2.440303 3.587315 3.289149 9.910071 3.468032 13 C 3.198319 4.419681 2.953891 9.960673 4.224030 14 C 4.643577 5.818271 2.463266 10.008191 5.715099 15 C 5.691042 6.889046 3.133102 10.287470 6.726720 16 C 4.971780 6.463470 1.301534 8.865649 6.189106 17 C 6.463497 8.097476 2.300813 7.744384 7.716001 18 C 5.740849 7.617404 1.376349 6.843740 7.045121 19 C 8.882406 11.095638 6.465063 1.159412 9.992800 20 C 6.220470 8.289005 2.455743 5.377785 7.515799 21 C 7.228983 9.254567 3.729605 4.819513 8.482185 22 C 7.971781 10.079798 4.867799 3.501346 9.180916 23 C 7.830730 10.036674 5.070829 2.586424 9.011672 24 C 6.910921 9.155627 4.228669 3.501574 8.108559 25 C 6.047307 8.245349 2.849237 4.820630 7.316262 26 C 3.621357 4.165713 4.409968 11.310401 4.258610 27 C 4.000768 4.543351 5.167454 11.524445 4.470017 28 C 4.963090 4.962412 6.510141 12.848786 5.124615 29 C 5.550484 5.068361 7.178638 13.908680 5.572913 30 C 5.280163 4.722959 6.658392 13.740030 5.398814 31 C 4.366474 4.258727 5.336324 12.503059 4.761972 32 H 2.094528 2.144695 6.882986 10.891789 1.077439 33 H 3.224365 2.146996 6.088915 12.467792 3.140531 34 H 3.497283 5.417265 1.961385 8.143443 4.744546 35 H 5.063411 5.866760 3.314893 10.914416 6.005926 36 H 7.351079 8.954557 3.340553 7.705685 8.581997 37 H 7.624815 9.511871 4.075897 5.620153 8.857965 38 H 8.841378 10.899488 5.825722 3.483152 10.018356 39 H 7.088637 9.347290 4.861799 3.484096 8.220943 40 H 5.505007 7.690678 2.492028 5.632001 6.768304 41 H 3.954488 4.918849 4.919465 10.749433 4.542456 42 H 6.461847 5.754186 8.247112 14.916536 6.338698 43 H 6.035426 5.191735 7.413517 14.629833 6.057289 44 H 3.283756 3.899732 3.763627 10.633748 4.107080 45 H 2.618419 4.195357 2.695660 8.930872 3.814474 46 H 5.622648 7.074703 2.924655 9.531983 6.711126 47 H 6.651957 7.841417 3.442855 10.486356 7.718235 48 H 5.879917 6.795550 4.132824 11.228185 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892109 2.503814 1.499648 2.477763 17 C 7.054232 4.644529 4.772246 3.903889 4.682932 18 C 6.703045 4.263523 4.238407 3.656517 4.326022 19 C 10.730330 8.835943 8.881190 8.881437 9.192142 20 C 7.544407 5.242679 5.249833 4.912720 5.438203 21 C 8.531351 6.309992 6.508888 6.131038 6.725141 22 C 9.485440 7.381138 7.567861 7.321315 7.829428 23 C 9.563952 7.548611 7.585048 7.508326 7.869337 24 C 8.698283 6.686746 6.541402 6.558246 6.809073 25 C 7.652492 5.486578 5.287209 5.200080 5.508875 26 C 3.289623 2.527681 1.516853 2.516189 3.004267 27 C 4.022657 3.635846 2.525830 3.555053 3.567990 28 C 4.603172 4.771013 3.793503 4.696192 4.572104 29 C 4.614866 5.106157 4.334260 5.072568 5.081134 30 C 3.982042 4.384016 3.832055 4.406791 4.702410 31 C 3.266228 3.081928 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118990 6.635854 7.563641 33 H 1.077243 2.824374 3.702347 4.709079 5.898134 34 H 4.704609 2.636443 1.919520 2.479565 3.009423 35 H 4.634446 2.753589 2.157481 1.089609 2.153866 36 H 7.918860 5.584734 5.821992 4.936894 5.688605 37 H 8.707627 6.489522 6.815504 6.306819 7.009135 38 H 10.311775 8.253927 8.534829 8.253656 8.805299 39 H 9.001643 7.130965 6.870008 7.025361 7.144870 40 H 7.109967 4.979837 4.552405 4.566404 4.737597 41 H 4.531196 3.894719 2.722396 3.780375 3.654314 42 H 5.438251 6.153160 5.413612 6.115855 6.037386 43 H 4.437418 5.042185 4.676268 5.095383 5.453638 44 H 2.639258 1.086292 2.183255 2.663877 4.134558 45 H 3.272454 1.087350 2.157229 2.846453 4.213101 46 H 6.183630 4.175021 2.772077 2.157864 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236235 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195470 4.257326 1.427012 2.791363 24 C 5.521178 4.938352 3.753450 2.446544 2.417684 25 C 4.140543 3.761303 2.479089 3.709140 1.398283 26 C 3.835226 6.192015 5.722792 10.258273 6.734840 27 C 4.828128 7.187936 6.530316 10.534420 7.363129 28 C 6.071583 8.466926 7.874923 11.877302 8.739328 29 C 6.522917 8.911645 8.507868 12.898903 9.517927 30 C 5.829158 8.135077 7.910539 12.682325 9.047120 31 C 4.500094 6.782023 6.560217 11.426450 7.714712 32 H 7.059190 8.501323 7.732648 10.104539 8.038579 33 H 5.474155 7.182701 7.017651 11.440402 8.010784 34 H 2.470422 4.214254 3.203605 7.088306 3.802836 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825386 2.718487 2.721969 4.570563 2.155807 38 H 6.851480 5.050257 4.634624 2.667530 3.396653 39 H 6.157531 5.876051 4.619404 2.667717 3.397224 40 H 3.756310 4.032640 2.677028 4.580286 2.144395 41 H 4.847977 7.102676 6.268747 9.801511 6.920585 42 H 7.580111 9.971406 9.579876 13.921224 10.586382 43 H 6.474588 8.684634 8.601610 13.555096 9.809003 44 H 3.044628 4.662578 4.599610 9.535411 5.744022 45 H 2.631751 3.929856 3.455195 7.854325 4.314519 46 H 2.745162 4.782404 4.140502 8.473165 5.014432 47 H 2.699092 4.526490 4.395805 9.382237 5.560878 48 H 3.427876 5.713610 5.374984 10.150585 6.475074 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015558 9.053902 8.999618 7.885090 6.674485 27 C 8.706696 9.619039 9.369459 8.139121 7.046828 28 C 10.083682 11.000524 10.733010 9.484329 8.412922 29 C 10.820425 11.834019 11.694289 10.505165 9.356464 30 C 10.279638 11.387088 11.407703 10.316549 9.085710 31 C 8.923648 10.050484 10.126515 9.085001 7.826019 32 H 8.965861 9.529530 9.243793 8.345701 7.704892 33 H 8.978238 10.028566 10.214731 9.380361 8.252610 34 H 5.149316 6.027685 5.844192 4.703421 3.517930 35 H 6.802468 8.064203 8.377845 7.511498 6.139666 36 H 2.909841 4.235141 5.267314 5.289043 4.294303 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286485 9.087168 8.705456 7.418699 6.423830 42 H 11.894986 12.899920 12.734426 11.525894 10.396907 43 H 10.990502 12.148163 12.253545 11.212354 9.951680 44 H 6.707977 7.877710 8.206645 7.445502 6.197672 45 H 5.310488 6.356000 6.568118 5.796650 4.630877 46 H 6.362758 7.338494 7.212668 6.061769 4.842060 47 H 6.749220 7.894676 8.044752 7.085154 5.784575 48 H 7.780714 8.868348 8.852780 7.736766 6.467219 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138738 5.137752 5.713029 6.259807 6.255371 33 H 3.393786 4.307331 4.736962 4.448348 3.557888 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038893 36 H 7.235001 8.256617 9.528874 9.938514 9.113514 37 H 8.326266 9.154287 10.513641 11.135770 10.472786 38 H 10.034530 10.646495 12.028889 12.830323 12.335252 39 H 8.101086 8.172860 9.469756 10.584730 10.536157 40 H 5.845664 6.097723 7.445931 8.444755 8.270212 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360040 3.611738 4.716630 5.485258 5.324348 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664146 3.038888 3.795299 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717741 0.000000 33 H 2.931953 4.152748 0.000000 34 H 4.416208 5.388149 5.246163 0.000000 35 H 2.804244 7.004621 4.399277 3.488799 0.000000 36 H 7.763657 9.348746 8.016790 5.250627 5.199768 37 H 9.098710 9.414714 9.050832 5.696875 6.828821 38 H 10.984101 10.350872 10.832963 7.057698 8.936628 39 H 9.377364 8.349935 9.752818 4.963938 8.038069 40 H 7.067275 7.169600 7.724647 2.691045 5.585013 41 H 3.358320 5.064684 5.006605 3.154341 4.414025 42 H 3.376735 6.943403 5.222115 6.904326 5.947148 43 H 2.129379 6.934101 3.785000 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533706 2.451206 45 H 4.131000 4.682236 3.705230 2.395407 3.255555 46 H 4.353275 7.438477 6.391907 2.552968 3.054029 47 H 4.500954 8.579703 6.691638 3.837359 2.508587 48 H 3.199573 7.595323 5.774878 3.652648 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263626 0.000000 38 H 4.686204 2.449348 0.000000 39 H 6.304018 4.943496 4.291478 0.000000 40 H 4.768741 4.285787 4.942306 2.466017 0.000000 41 H 8.175931 8.844850 10.138322 7.348465 5.422727 42 H 10.993716 12.213774 13.900996 11.566747 9.466276 43 H 9.610312 11.099086 13.062649 11.485716 9.182429 44 H 5.522600 6.719479 8.685153 7.983092 5.777156 45 H 4.826487 5.503138 7.206597 6.318437 4.272183 46 H 5.800020 6.802173 8.358551 6.287368 3.970876 47 H 5.429658 6.936621 8.818340 7.499785 5.133119 48 H 6.718195 8.072413 9.857037 7.990557 5.625155 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478313 7.181640 6.118506 1.767090 0.000000 46 H 3.371523 6.436925 6.187928 4.651630 4.331890 47 H 4.720230 6.816443 6.074746 4.766735 4.906391 48 H 3.315817 5.104012 4.705297 4.427657 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467623685 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069103489 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000005 -0.000020 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1838. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2350 1637. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1838. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2192 1116. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000223 0.000005679 0.000002206 2 9 0.000002926 0.000004318 0.000001979 3 9 -0.000002706 -0.000002422 -0.000001312 4 8 -0.000001180 -0.000001322 -0.000000550 5 7 0.000004659 -0.000001318 -0.000000104 6 7 0.000004497 -0.000003645 -0.000000664 7 7 0.000007354 -0.000003119 -0.000000422 8 7 -0.000001427 0.000001307 0.000000218 9 7 -0.000003649 -0.000007465 -0.000003319 10 6 0.000006282 -0.000004704 -0.000001133 11 6 0.000006527 -0.000000857 0.000000666 12 6 0.000003171 0.000000518 0.000000567 13 6 0.000000349 0.000000914 0.000000245 14 6 -0.000001153 0.000003122 0.000001143 15 6 -0.000004029 0.000003420 0.000000833 16 6 -0.000001022 0.000003159 0.000001023 17 6 -0.000000314 0.000004101 0.000001589 18 6 -0.000001180 0.000001637 0.000000523 19 6 -0.000003302 -0.000005824 -0.000002775 20 6 -0.000001631 -0.000000239 -0.000000246 21 6 -0.000000834 -0.000000056 -0.000000045 22 6 -0.000001235 -0.000001914 -0.000000939 23 6 -0.000002735 -0.000003960 -0.000001842 24 6 -0.000003488 -0.000004257 -0.000001949 25 6 -0.000002806 -0.000002428 -0.000001249 26 6 0.000000120 0.000000888 0.000000254 27 6 -0.000001369 -0.000000819 -0.000000385 28 6 -0.000001327 -0.000000801 -0.000000409 29 6 -0.000000097 0.000001092 0.000000339 30 6 0.000001305 0.000002743 0.000001312 31 6 0.000001565 0.000002458 0.000001220 32 1 0.000006598 -0.000006683 -0.000001773 33 1 0.000006878 0.000000839 0.000001184 34 1 -0.000001316 -0.000001158 -0.000000681 35 1 -0.000000088 0.000004729 0.000001835 36 1 0.000000140 0.000004838 0.000001914 37 1 0.000000151 0.000001629 0.000000626 38 1 -0.000000777 -0.000001682 -0.000000781 39 1 -0.000004466 -0.000005856 -0.000002795 40 1 -0.000003538 -0.000002536 -0.000001430 41 1 -0.000002296 -0.000002243 -0.000001164 42 1 -0.000000172 0.000001058 0.000000357 43 1 0.000002411 0.000004169 0.000001888 44 1 0.000004132 0.000002327 0.000001421 45 1 0.000003152 0.000000080 0.000000396 46 1 -0.000005075 0.000001762 0.000000055 47 1 -0.000005002 0.000005040 0.000001330 48 1 -0.000004229 0.000003485 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000056 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= 1.64D-11 DEPred=-3.22D-11 R=-5.09D-01 Trust test=-5.09D-01 RLast= 1.37D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-7.25468961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Quartic linear search produced a step of -0.66148. Iteration 1 RMS(Cart)= 0.00003309 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 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1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 -0.00000 0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000033 0.000004 NO Predicted change in Energy=-3.031115D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103189 6.706961 2 9 0 -1.697968 11.030859 3.033320 3 9 0 2.321137 9.169677 -0.074244 4 8 0 1.177309 8.315303 4.492338 5 7 0 1.079650 11.286665 4.980768 6 7 0 2.365453 11.070314 5.325502 7 7 0 2.158585 13.025053 4.211875 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577042 4.015016 12.028601 10 6 0 2.968311 12.140082 4.844109 11 6 0 0.977262 12.448358 4.315570 12 6 0 0.046918 10.313801 5.240856 13 6 0 0.063483 9.133609 4.239504 14 6 0 -1.258129 8.319260 4.395882 15 6 0 -1.262504 7.089585 3.487093 16 6 0 -1.427897 7.895381 5.824324 17 6 0 -2.170526 7.374862 8.072293 18 6 0 -0.877203 7.027842 7.795476 19 6 0 2.820724 4.525159 11.313078 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209371 6.270732 10.078593 22 6 0 0.686363 5.659828 10.934074 23 6 0 1.889804 5.153205 10.432562 24 6 0 2.181363 5.264847 9.070388 25 6 0 1.275703 5.875492 8.223219 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221331 9.171604 1.995008 28 6 0 1.317699 9.627940 0.693628 29 6 0 0.424060 10.533391 0.153381 30 6 0 -0.604302 11.000361 0.960184 31 6 0 -0.697943 10.542413 2.259043 32 1 0 4.029007 12.289431 4.960275 33 1 0 0.037497 12.824265 3.946806 34 1 0 0.991857 7.854065 5.328287 35 1 0 -2.085134 8.975082 4.125311 36 1 0 -2.727356 7.232232 8.982021 37 1 0 -1.127577 6.672515 10.482513 38 1 0 0.464485 5.577927 11.988012 39 1 0 3.110670 4.872315 8.683985 40 1 0 1.494899 5.956697 7.169177 41 1 0 1.937670 8.464718 2.381697 42 1 0 0.534548 10.864831 -0.868152 43 1 0 -1.328845 11.713580 0.596340 44 1 0 -0.907550 10.831521 5.209448 45 1 0 0.199144 9.921034 6.243299 46 1 0 -0.412084 6.452173 3.721665 47 1 0 -2.178034 6.518120 3.627608 48 1 0 -1.197670 7.387411 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382607 3.401934 5.619259 3.012821 0.000000 6 N 6.201974 4.665516 5.724652 3.113829 1.348680 7 N 7.487699 4.498756 5.767249 4.819057 2.185702 8 N 2.551101 5.225478 7.390729 2.793672 4.523556 9 N 9.328374 12.568328 13.214639 9.002580 10.430042 10 C 7.364383 5.126742 5.782070 4.237967 2.077026 11 C 6.297020 3.287906 5.641473 4.141667 1.342573 12 C 3.966842 2.903793 5.893333 2.414965 1.442444 13 C 3.993453 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066399 5.789333 2.437351 3.822668 15 C 3.752973 3.991138 5.463734 2.909569 5.033114 16 C 1.731166 4.206408 7.104378 2.955947 4.301185 17 C 1.711870 6.243466 9.474305 4.990842 5.951753 18 C 2.538386 6.275024 8.760669 4.097474 5.467122 19 C 8.171589 11.458494 12.308218 7.974239 9.425892 20 C 3.975442 7.546959 9.488469 4.771024 6.242613 21 C 4.688198 8.631952 10.857599 6.108142 7.266978 22 C 6.059623 9.846569 11.669387 6.984879 8.201086 23 C 6.749036 10.107804 11.256601 6.767036 8.246073 24 C 6.283987 9.205558 9.944421 5.592133 7.362136 25 C 4.971896 7.896554 8.988463 4.458904 6.311316 26 C 5.204110 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740921 3.611721 2.347430 4.930907 4.929593 30 C 6.833825 2.344127 3.602726 4.781191 4.368383 31 C 5.531205 1.355778 4.055056 3.669359 3.334896 32 H 8.283870 6.172146 6.164095 4.913740 3.115231 33 H 6.208953 2.657555 5.894054 4.682683 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359780 6.090102 3.348664 4.011370 36 H 2.442369 7.132759 10.547838 6.047867 6.851404 37 H 4.410473 8.649334 11.383082 6.625213 7.512085 38 H 6.753044 10.705008 12.721865 8.011646 9.059226 39 H 7.106786 9.642650 9.787607 5.758642 7.680023 40 H 4.915173 7.283326 7.966998 3.581809 5.776688 41 H 6.501283 4.497505 2.583729 2.248395 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889393 43 H 7.269888 2.557584 4.499277 5.745250 5.020590 44 H 3.696823 2.323796 6.411204 3.345480 2.051443 45 H 3.624951 3.890335 6.706619 2.569249 2.057722 46 H 4.223795 4.805381 5.409644 2.567365 5.213725 47 H 3.538337 4.576949 6.401328 3.903326 5.931490 48 H 4.648433 3.724853 4.678735 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688059 0.000000 9 N 9.806973 12.012243 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862972 0.000000 11 C 2.201372 1.318656 5.760545 11.720535 2.082946 12 C 2.440303 3.587315 3.289160 9.910093 3.468032 13 C 3.198325 4.419679 2.953896 9.960678 4.224033 14 C 4.643581 5.818272 2.463264 10.008187 5.715101 15 C 5.691048 6.889045 3.133089 10.287445 6.726723 16 C 4.971774 6.463466 1.301534 8.865647 6.189100 17 C 6.463461 8.097449 2.300813 7.744383 7.715967 18 C 5.740834 7.617398 1.376349 6.843739 7.045108 19 C 8.882421 11.095661 6.465062 1.159412 9.992817 20 C 6.220464 8.289008 2.455742 5.377784 7.515795 21 C 7.228941 9.254537 3.729602 4.819513 8.482143 22 C 7.971749 10.079778 4.867797 3.501346 9.180885 23 C 7.830740 10.036691 5.070827 2.586424 9.011683 24 C 6.910971 9.155680 4.228669 3.501574 8.108611 25 C 6.047355 8.245397 2.849238 4.820630 7.316310 26 C 3.621373 4.165714 4.409970 11.310404 4.258621 27 C 4.000788 4.543349 5.167453 11.524442 4.470031 28 C 4.963113 4.962412 6.510140 12.848781 5.124634 29 C 5.550507 5.068366 7.178638 13.908679 5.572934 30 C 5.280184 4.722968 6.658394 13.740034 5.398833 31 C 4.366491 4.258733 5.336327 12.503066 4.761988 32 H 2.094528 2.144695 6.882989 10.891807 1.077439 33 H 3.224364 2.146997 6.088926 12.467825 3.140531 34 H 3.497289 5.417264 1.961386 8.143444 4.744548 35 H 5.063416 5.866764 3.314894 10.914416 6.005931 36 H 7.351035 8.954523 3.340553 7.705684 8.581954 37 H 7.624740 9.511808 4.075892 5.620153 8.857888 38 H 8.841326 10.899448 5.825719 3.483152 10.018302 39 H 7.088721 9.347373 4.861800 3.484095 8.221031 40 H 5.505096 7.690759 2.492031 5.632002 6.768392 41 H 3.954506 4.918842 4.919463 10.749426 4.542465 42 H 6.461872 5.754193 8.247112 14.916534 6.338721 43 H 6.035446 5.191747 7.413520 14.629840 6.057310 44 H 3.283754 3.899734 3.763641 10.633774 4.107080 45 H 2.618413 4.195357 2.695673 8.930899 3.814471 46 H 5.622654 7.074702 2.924635 9.531949 6.711130 47 H 6.651961 7.841417 3.442843 10.486329 7.718238 48 H 5.879924 6.795549 4.132812 11.228158 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054211 4.644508 4.772237 3.903890 4.682941 18 C 6.703042 4.263521 4.238405 3.656516 4.326018 19 C 10.730356 8.835964 8.881195 8.881433 9.192119 20 C 7.544414 5.242686 5.249834 4.912717 5.438192 21 C 8.531330 6.309976 6.508876 6.131034 6.725138 22 C 9.485428 7.381130 7.567853 7.321311 7.829419 23 C 9.563973 7.548628 7.585052 7.508322 7.869317 24 C 8.698332 6.686786 6.541419 6.558244 6.809043 25 C 7.652539 5.486619 5.287228 5.200078 5.508847 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022648 3.635847 2.525830 3.555053 3.567990 28 C 4.603165 4.771014 3.793503 4.696192 4.572105 29 C 4.614862 5.106159 4.334260 5.072568 5.081136 30 C 3.982042 4.384017 3.832055 4.406791 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118995 6.635857 7.563647 33 H 1.077243 2.824373 3.702336 4.709075 5.898127 34 H 4.704608 2.636448 1.919520 2.479562 3.009413 35 H 4.634449 2.753590 2.157482 1.089609 2.153866 36 H 7.918834 5.584710 5.821982 4.936895 5.688617 37 H 8.707577 6.489482 6.815480 6.306814 7.009140 38 H 10.311747 8.253907 8.534814 8.253651 8.805295 39 H 9.001717 7.131023 6.870035 7.025360 7.144832 40 H 7.110041 4.979902 4.552439 4.566403 4.737557 41 H 4.531185 3.894719 2.722396 3.780375 3.654314 42 H 5.438247 6.153162 5.413612 6.115855 6.037388 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663878 4.134560 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818361 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722790 10.258275 6.734840 27 C 4.828127 7.187931 6.530313 10.534416 7.363125 28 C 6.071582 8.466922 7.874919 11.877297 8.739324 29 C 6.522917 8.911641 8.507866 12.898902 9.517925 30 C 5.829157 8.135072 7.910538 12.682329 9.047121 31 C 4.500093 6.782016 6.560216 11.426456 7.714714 32 H 7.059183 8.501285 7.732631 10.104552 8.038570 33 H 5.474154 7.182688 7.017653 11.440432 8.010796 34 H 2.470419 4.214246 3.203600 7.088306 3.802834 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825383 2.718492 2.721968 4.570564 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847976 7.102671 6.268743 9.801504 6.920580 42 H 7.580110 9.971403 9.579874 13.921222 10.586380 43 H 6.474587 8.684629 8.601610 13.555102 9.809005 44 H 3.044627 4.662561 4.599612 9.535435 5.744033 45 H 2.631744 3.929828 3.455190 7.854350 4.314527 46 H 2.745160 4.782409 4.140492 8.473133 5.014413 47 H 2.699095 4.526509 4.395805 9.382212 5.560868 48 H 3.427876 5.713619 5.374979 10.150559 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015546 9.053892 8.999619 7.885103 6.674499 27 C 8.706682 9.619026 9.369456 8.139128 7.046837 28 C 10.083668 11.000511 10.733005 9.484335 8.412929 29 C 10.820413 11.834009 11.694288 10.505174 9.356473 30 C 10.279628 11.387080 11.407706 10.316563 9.085724 31 C 8.923638 10.050477 10.126520 9.085016 7.826034 32 H 8.965811 9.529490 9.243800 8.345754 7.704940 33 H 8.978227 10.028564 10.214756 9.380409 8.252655 34 H 5.149301 6.027674 5.844191 4.703434 3.517946 35 H 6.802468 8.064202 8.377845 7.511500 6.139668 36 H 2.909845 4.235144 5.267313 5.289039 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286469 9.087152 8.705449 7.418703 6.423836 42 H 11.894974 12.899909 12.734423 11.525902 10.396915 43 H 10.990494 12.148158 12.253550 11.212369 9.951695 44 H 6.707967 7.877710 8.206667 7.445543 6.197712 45 H 5.310468 6.355992 6.568139 5.796698 4.630926 46 H 6.362747 7.338477 7.212638 6.061728 4.842021 47 H 6.749225 7.894674 8.044731 7.085117 5.784540 48 H 7.780708 8.868337 8.852758 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137772 5.713056 6.259836 6.255396 33 H 3.393769 4.307309 4.736938 4.448327 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234994 8.256611 9.528869 9.938509 9.113508 37 H 8.326244 9.154264 10.513619 11.135749 10.472766 38 H 10.034514 10.646476 12.028870 12.830306 12.335238 39 H 8.101109 8.172876 9.469770 10.584747 10.536180 40 H 5.845692 6.097745 7.445950 8.444775 8.270235 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360045 3.611743 4.716636 5.485265 5.324354 47 H 3.995957 4.611078 5.522624 5.912999 5.448144 48 H 2.664145 3.038884 3.795297 4.214917 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388152 5.246159 0.000000 35 H 2.804243 7.004627 4.399277 3.488798 0.000000 36 H 7.763649 9.348697 8.016772 5.250618 5.199770 37 H 9.098689 9.414628 9.050795 5.696850 6.828818 38 H 10.984088 10.350807 10.832947 7.057681 8.936627 39 H 9.377389 8.350029 9.752886 4.963961 8.038072 40 H 7.067302 7.169692 7.724713 2.691084 5.585016 41 H 3.358320 5.064700 5.006583 3.154339 4.414025 42 H 3.376735 6.943435 5.222094 6.904325 5.947148 43 H 2.129379 6.934127 3.784988 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533711 2.451209 45 H 4.131001 4.682232 3.705234 2.395413 3.255554 46 H 4.353280 7.438483 6.391899 2.552957 3.054030 47 H 4.500953 8.579708 6.691632 3.837352 2.508585 48 H 3.199575 7.595331 5.774868 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285786 4.942306 2.466018 0.000000 41 H 8.175926 8.844826 10.138300 7.348478 5.422747 42 H 10.993712 12.213754 13.900980 11.566763 9.466294 43 H 9.610305 11.099066 13.062637 11.485740 9.182452 44 H 5.522579 6.719446 8.685141 7.983148 5.777215 45 H 4.826454 5.503090 7.206575 6.318505 4.272259 46 H 5.800028 6.802173 8.358540 6.287318 3.970821 47 H 5.429681 6.936643 8.818346 7.499734 5.133064 48 H 6.718207 8.072416 9.857030 7.990518 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371528 6.436932 6.187933 4.651632 4.331887 47 H 4.720229 6.816441 6.074745 4.766736 4.906388 48 H 3.315810 5.104012 4.705301 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6467988964 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069468763 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= -0.000004 -0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. B after Tr= -0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 380. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3195 492. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000108 0.000005637 0.000002191 2 9 0.000002898 0.000004292 0.000002011 3 9 -0.000002756 -0.000002411 -0.000001260 4 8 -0.000001100 -0.000001348 -0.000000641 5 7 0.000004742 -0.000001300 0.000000119 6 7 0.000004574 -0.000003722 -0.000000918 7 7 0.000007405 -0.000003067 -0.000000288 8 7 -0.000001433 0.000001288 0.000000297 9 7 -0.000003591 -0.000007486 -0.000003272 10 6 0.000006230 -0.000004707 -0.000001066 11 6 0.000006462 -0.000000908 0.000000453 12 6 0.000003157 0.000000588 0.000000608 13 6 0.000000293 0.000000749 0.000000337 14 6 -0.000001133 0.000003179 0.000001085 15 6 -0.000004073 0.000003367 0.000000802 16 6 -0.000000924 0.000003176 0.000001111 17 6 -0.000000271 0.000004062 0.000001551 18 6 -0.000001116 0.000001700 0.000000490 19 6 -0.000003426 -0.000005754 -0.000002873 20 6 -0.000001623 -0.000000235 -0.000000294 21 6 -0.000000872 -0.000000086 -0.000000071 22 6 -0.000001252 -0.000001937 -0.000000924 23 6 -0.000002619 -0.000004024 -0.000001814 24 6 -0.000003456 -0.000004239 -0.000001899 25 6 -0.000002855 -0.000002346 -0.000001248 26 6 0.000000150 0.000000870 0.000000342 27 6 -0.000001284 -0.000000849 -0.000000481 28 6 -0.000001326 -0.000000757 -0.000000468 29 6 -0.000000085 0.000001038 0.000000397 30 6 0.000001363 0.000002743 0.000001229 31 6 0.000001464 0.000002604 0.000001187 32 1 0.000006584 -0.000006697 -0.000001780 33 1 0.000006847 0.000000885 0.000001183 34 1 -0.000001311 -0.000001165 -0.000000614 35 1 -0.000000095 0.000004786 0.000001832 36 1 0.000000123 0.000004856 0.000001893 37 1 0.000000142 0.000001569 0.000000620 38 1 -0.000000796 -0.000001703 -0.000000785 39 1 -0.000004464 -0.000005825 -0.000002797 40 1 -0.000003523 -0.000002518 -0.000001419 41 1 -0.000002295 -0.000002266 -0.000001150 42 1 -0.000000181 0.000001056 0.000000382 43 1 0.000002425 0.000004163 0.000001900 44 1 0.000004074 0.000002336 0.000001396 45 1 0.000003126 0.000000085 0.000000411 46 1 -0.000005060 0.000001773 0.000000059 47 1 -0.000005000 0.000005043 0.000001341 48 1 -0.000004247 0.000003504 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000025 Search for a local minimum. Step number 157 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 157 DE= -3.91D-11 DEPred=-3.03D-11 R= 1.29D+00 Trust test= 1.29D+00 RLast= 9.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-9.19823792D-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= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 -0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 -0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000108 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-5.442894D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103168 6.706954 2 9 0 -1.697959 11.030867 3.033331 3 9 0 2.321127 9.169674 -0.074250 4 8 0 1.177306 8.315290 4.492331 5 7 0 1.079662 11.286655 4.980766 6 7 0 2.365468 11.070296 5.325478 7 7 0 2.158593 13.025048 4.211875 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577047 4.015044 12.028613 10 6 0 2.968324 12.140066 4.844088 11 6 0 0.977269 12.448356 4.315581 12 6 0 0.046929 10.313793 5.240858 13 6 0 0.063484 9.133603 4.239503 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262518 7.089590 3.487089 16 6 0 -1.427900 7.895378 5.824323 17 6 0 -2.170534 7.374843 8.072286 18 6 0 -0.877207 7.027837 7.795474 19 6 0 2.820727 4.525180 11.313087 20 6 0 0.069096 6.385312 8.712490 21 6 0 -0.209386 6.270711 10.078590 22 6 0 0.686350 5.659814 10.934073 23 6 0 1.889806 5.153219 10.432569 24 6 0 2.181378 5.264882 9.070399 25 6 0 1.275715 5.875520 8.223227 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221326 9.171599 1.995004 28 6 0 1.317693 9.627940 0.693625 29 6 0 0.424058 10.533398 0.153384 30 6 0 -0.604299 11.000370 0.960191 31 6 0 -0.697939 10.542418 2.259049 32 1 0 4.029022 12.289410 4.960241 33 1 0 0.037500 12.824271 3.946833 34 1 0 0.991856 7.854056 5.328283 35 1 0 -2.085134 8.975090 4.125316 36 1 0 -2.727367 7.232206 8.982011 37 1 0 -1.127604 6.672471 10.482504 38 1 0 0.464462 5.577896 11.988008 39 1 0 3.110696 4.872372 8.684002 40 1 0 1.494922 5.956741 7.169189 41 1 0 1.937663 8.464709 2.381689 42 1 0 0.534546 10.864841 -0.868148 43 1 0 -1.328840 11.713595 0.596351 44 1 0 -0.907538 10.831516 5.209457 45 1 0 0.199160 9.921024 6.243299 46 1 0 -0.412100 6.452173 3.721654 47 1 0 -2.178050 6.518129 3.627606 48 1 0 -1.197688 7.387420 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849544 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647056 4.215471 4.784555 0.000000 5 N 5.382627 3.401927 5.619256 3.012825 0.000000 6 N 6.201999 4.665505 5.724631 3.113828 1.348680 7 N 7.487718 4.498746 5.767252 4.819066 2.185702 8 N 2.551101 5.225473 7.390731 2.793671 4.523550 9 N 9.328374 12.568317 13.214646 9.002579 10.430025 10 C 7.364407 5.126731 5.782054 4.237970 2.077026 11 C 6.297035 3.287900 5.641483 4.141677 1.342573 12 C 3.966861 2.903792 5.893332 2.414965 1.442444 13 C 3.993460 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752961 3.991137 5.463735 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301188 17 C 1.711870 6.243470 9.474307 4.990847 5.951769 18 C 2.538386 6.275022 8.760672 4.097477 5.467125 19 C 8.171589 11.458484 12.308224 7.974238 9.425877 20 C 3.975443 7.546954 9.488473 4.771025 6.242610 21 C 4.688197 8.631953 10.857608 6.108150 7.266990 22 C 6.059623 9.846567 11.669396 6.984886 8.201092 23 C 6.749036 10.107795 11.256607 6.767035 8.246061 24 C 6.283988 9.205544 9.944423 5.592125 7.362108 25 C 4.971897 7.896542 8.988463 4.458895 6.311290 26 C 5.204115 2.363733 3.615437 2.349629 2.869889 27 C 6.352222 3.613478 2.343370 2.640425 3.661735 28 C 7.503058 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929587 30 C 6.833829 2.344127 3.602726 4.781191 4.368376 31 C 5.531211 1.355778 4.055056 3.669359 3.334890 32 H 8.283895 6.172133 6.164070 4.913741 3.115231 33 H 6.208963 2.657556 5.894077 4.682695 2.125883 34 H 4.138784 4.753319 5.717095 0.972596 3.451263 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132763 10.547841 6.047873 6.851423 37 H 4.410472 8.649342 11.383094 6.625227 7.512113 38 H 6.753043 10.705009 12.721877 8.011657 9.059241 39 H 7.106787 9.642631 9.787605 5.758628 7.679981 40 H 4.915176 7.283308 7.966992 3.581787 5.776645 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889387 43 H 7.269893 2.557584 4.499277 5.745250 5.020582 44 H 3.696839 2.323797 6.411206 3.345480 2.051442 45 H 3.624976 3.890336 6.706616 2.569249 2.057723 46 H 4.223785 4.805379 5.409642 2.567365 5.213726 47 H 3.538318 4.576948 6.401330 3.903326 5.931490 48 H 4.648422 3.724850 4.678738 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688055 0.000000 9 N 9.806963 12.012226 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862962 0.000000 11 C 2.201372 1.318656 5.760539 11.720515 2.082946 12 C 2.440303 3.587315 3.289152 9.910076 3.468032 13 C 3.198320 4.419681 2.953893 9.960673 4.224031 14 C 4.643578 5.818271 2.463265 10.008189 5.715100 15 C 5.691044 6.889047 3.133098 10.287461 6.726721 16 C 4.971780 6.463469 1.301534 8.865647 6.189105 17 C 6.463486 8.097464 2.300813 7.744383 7.715989 18 C 5.740845 7.617401 1.376349 6.843739 7.045118 19 C 8.882413 11.095647 6.465062 1.159412 9.992808 20 C 6.220470 8.289006 2.455743 5.377784 7.515800 21 C 7.228967 9.254551 3.729604 4.819513 8.482168 22 C 7.971768 10.079787 4.867798 3.501345 9.180904 23 C 7.830736 10.036680 5.070828 2.586423 9.011678 24 C 6.910945 9.155651 4.228669 3.501574 8.108585 25 C 6.047330 8.245372 2.849237 4.820629 7.316286 26 C 3.621359 4.165714 4.409968 11.310401 4.258612 27 C 4.000771 4.543352 5.167454 11.524443 4.470020 28 C 4.963093 4.962413 6.510141 12.848784 5.124618 29 C 5.550486 5.068361 7.178638 13.908679 5.572915 30 C 5.280165 4.722959 6.658392 13.740030 5.398815 31 C 4.366475 4.258727 5.336324 12.503060 4.761974 32 H 2.094528 2.144695 6.882990 10.891800 1.077439 33 H 3.224364 2.146996 6.088917 12.467800 3.140531 34 H 3.497287 5.417268 1.961386 8.143442 4.744550 35 H 5.063412 5.866760 3.314893 10.914415 6.005926 36 H 7.351064 8.954542 3.340553 7.705683 8.581981 37 H 7.624784 9.511840 4.075895 5.620152 8.857932 38 H 8.841356 10.899467 5.825720 3.483151 10.018333 39 H 7.088675 9.347328 4.861799 3.484095 8.220985 40 H 5.505049 7.690716 2.492030 5.632001 6.768347 41 H 3.954491 4.918850 4.919465 10.749431 4.542458 42 H 6.461850 5.754186 8.247112 14.916534 6.338700 43 H 6.035428 5.191734 7.413518 14.629834 6.057290 44 H 3.283755 3.899732 3.763629 10.633752 4.107080 45 H 2.618418 4.195357 2.695664 8.930878 3.814474 46 H 5.622651 7.074706 2.924648 9.531971 6.711129 47 H 6.651959 7.841418 3.442852 10.486348 7.718236 48 H 5.879917 6.795550 4.132820 11.228175 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054221 4.644519 4.772242 3.903889 4.682936 18 C 6.703042 4.263520 4.238406 3.656517 4.326022 19 C 10.730338 8.835947 8.881190 8.881435 9.192135 20 C 7.544408 5.242679 5.249833 4.912719 5.438200 21 C 8.531337 6.309981 6.508881 6.131036 6.725142 22 C 9.485430 7.381130 7.567856 7.321313 7.829427 23 C 9.563957 7.548614 7.585049 7.508324 7.869331 24 C 8.698303 6.686760 6.541409 6.558245 6.809062 25 C 7.652512 5.486593 5.287217 5.200080 5.508865 26 C 3.289623 2.527682 1.516853 2.516190 3.004268 27 C 4.022657 3.635847 2.525830 3.555054 3.567991 28 C 4.603173 4.771013 3.793503 4.696192 4.572106 29 C 4.614866 5.106158 4.334260 5.072568 5.081136 30 C 3.982042 4.384016 3.832055 4.406791 4.702411 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118991 6.635855 7.563643 33 H 1.077243 2.824374 3.702345 4.709077 5.898133 34 H 4.704612 2.636444 1.919520 2.479564 3.009420 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918846 5.584723 5.821988 4.936894 5.688610 37 H 8.707599 6.489500 6.815491 6.306816 7.009139 38 H 10.311757 8.253914 8.534820 8.253654 8.805300 39 H 9.001675 7.130987 6.870019 7.025361 7.144856 40 H 7.110000 4.979864 4.552420 4.566404 4.737582 41 H 4.531196 3.894719 2.722396 3.780375 3.654315 42 H 5.438251 6.153160 5.413612 6.115855 6.037388 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639258 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183632 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258272 6.734839 27 C 4.828128 7.187935 6.530315 10.534418 7.363127 28 C 6.071583 8.466925 7.874922 11.877299 8.739326 29 C 6.522917 8.911643 8.507867 12.898902 9.517926 30 C 5.829158 8.135075 7.910538 12.682324 9.047119 31 C 4.500094 6.782020 6.560215 11.426450 7.714711 32 H 7.059189 8.501311 7.732645 10.104549 8.038579 33 H 5.474153 7.182690 7.017648 11.440409 8.010785 34 H 2.470422 4.214251 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934294 37 H 4.825384 2.718489 2.721969 4.570563 2.155807 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847977 7.102675 6.268746 9.801509 6.920584 42 H 7.580111 9.971405 9.579875 13.921222 10.586381 43 H 6.474588 8.684631 8.601609 13.555096 9.809003 44 H 3.044625 4.662568 4.599607 9.535415 5.744021 45 H 2.631750 3.929845 3.455191 7.854330 4.314519 46 H 2.745161 4.782407 4.140499 8.473154 5.014426 47 H 2.699093 4.526499 4.395807 9.382230 5.560877 48 H 3.427876 5.713614 5.374983 10.150576 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015551 9.053896 8.999617 7.885095 6.674491 27 C 8.706690 9.619033 9.369458 8.139125 7.046833 28 C 10.083676 11.000518 10.733008 9.484333 8.412926 29 C 10.820419 11.834014 11.694288 10.505170 9.356469 30 C 10.279632 11.387082 11.407702 10.316555 9.085716 31 C 8.923642 10.050479 10.126515 9.085007 7.826025 32 H 8.965843 9.529516 9.243800 8.345729 7.704918 33 H 8.978226 10.028558 10.214736 9.380379 8.252627 34 H 5.149309 6.027679 5.844191 4.703426 3.517937 35 H 6.802467 8.064202 8.377844 7.511499 6.139667 36 H 2.909843 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286479 9.087162 8.705454 7.418702 6.423834 42 H 11.894980 12.899914 12.734424 11.525898 10.396911 43 H 10.990496 12.148158 12.253546 11.212360 9.951686 44 H 6.707966 7.877703 8.206649 7.445515 6.197685 45 H 5.310475 6.355991 6.568122 5.796667 4.630895 46 H 6.362756 7.338489 7.212658 6.061754 4.842046 47 H 6.749225 7.894679 8.044746 7.085142 5.784563 48 H 7.780713 8.868345 8.852773 7.736755 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138740 5.137755 5.713032 6.259810 6.255373 33 H 3.393784 4.307330 4.736960 4.448347 3.557886 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234998 8.256615 9.528872 9.938511 9.113511 37 H 8.326255 9.154276 10.513631 11.135759 10.472775 38 H 10.034521 10.646486 12.028880 12.830314 12.335243 39 H 8.101096 8.172868 9.469763 10.584739 10.536167 40 H 5.845677 6.097734 7.445941 8.444765 8.270223 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176195 5.236974 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664146 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717742 0.000000 33 H 2.931951 4.152748 0.000000 34 H 4.416208 5.388153 5.246164 0.000000 35 H 2.804243 7.004622 4.399276 3.488799 0.000000 36 H 7.763653 9.348730 8.016776 5.250624 5.199769 37 H 9.098699 9.414680 9.050807 5.696864 6.828818 38 H 10.984093 10.350846 10.832947 7.057690 8.936626 39 H 9.377375 8.349981 9.752846 4.963948 8.038070 40 H 7.067287 7.169645 7.724676 2.691062 5.585015 41 H 3.358320 5.064687 5.006603 3.154341 4.414025 42 H 3.376735 6.943405 5.222113 6.904326 5.947148 43 H 2.129379 6.934102 3.784999 6.532446 4.530451 44 H 2.971938 5.153367 2.541336 3.533707 2.451206 45 H 4.131000 4.682236 3.705230 2.395408 3.255556 46 H 4.353277 7.438481 6.391907 2.552964 3.054030 47 H 4.500953 8.579705 6.691636 3.837357 2.508586 48 H 3.199574 7.595324 5.774877 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263631 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844840 10.138313 7.348473 5.422738 42 H 10.993715 12.213764 13.900988 11.566755 9.466286 43 H 9.610308 11.099074 13.062640 11.485727 9.182439 44 H 5.522588 6.719458 8.685140 7.983112 5.777179 45 H 4.826474 5.503114 7.206582 6.318462 4.272214 46 H 5.800024 6.802175 8.358549 6.287350 3.970855 47 H 5.429669 6.936633 8.818346 7.499767 5.133098 48 H 6.718201 8.072415 9.857036 7.990543 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478312 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651630 4.331889 47 H 4.720231 6.816443 6.074745 4.766734 4.906391 48 H 3.315814 5.104013 4.705299 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468905847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070385636 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1091. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1091. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1335 712. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000157 0.000005688 0.000002213 2 9 0.000002894 0.000004299 0.000002001 3 9 -0.000002744 -0.000002416 -0.000001273 4 8 -0.000001093 -0.000001339 -0.000000629 5 7 0.000004756 -0.000001280 0.000000025 6 7 0.000004580 -0.000003667 -0.000000785 7 7 0.000007407 -0.000003107 -0.000000330 8 7 -0.000001444 0.000001253 0.000000274 9 7 -0.000003656 -0.000007453 -0.000003335 10 6 0.000006243 -0.000004747 -0.000001063 11 6 0.000006404 -0.000000903 0.000000474 12 6 0.000003161 0.000000573 0.000000600 13 6 0.000000267 0.000000789 0.000000322 14 6 -0.000001149 0.000003130 0.000001094 15 6 -0.000004045 0.000003423 0.000000825 16 6 -0.000000938 0.000003204 0.000001096 17 6 -0.000000292 0.000004066 0.000001535 18 6 -0.000001108 0.000001687 0.000000541 19 6 -0.000003150 -0.000005933 -0.000002613 20 6 -0.000001622 -0.000000251 -0.000000257 21 6 -0.000000888 -0.000000014 -0.000000126 22 6 -0.000001425 -0.000001852 -0.000000889 23 6 -0.000002675 -0.000003993 -0.000001851 24 6 -0.000003445 -0.000004216 -0.000002106 25 6 -0.000002906 -0.000002368 -0.000001287 26 6 0.000000167 0.000000837 0.000000333 27 6 -0.000001278 -0.000000854 -0.000000476 28 6 -0.000001339 -0.000000759 -0.000000435 29 6 -0.000000073 0.000001039 0.000000374 30 6 0.000001342 0.000002752 0.000001235 31 6 0.000001454 0.000002612 0.000001199 32 1 0.000006590 -0.000006696 -0.000001778 33 1 0.000006848 0.000000883 0.000001169 34 1 -0.000001343 -0.000001165 -0.000000640 35 1 -0.000000098 0.000004757 0.000001821 36 1 0.000000134 0.000004845 0.000001891 37 1 0.000000173 0.000001582 0.000000619 38 1 -0.000000784 -0.000001697 -0.000000740 39 1 -0.000004437 -0.000005860 -0.000002799 40 1 -0.000003528 -0.000002533 -0.000001399 41 1 -0.000002300 -0.000002253 -0.000001155 42 1 -0.000000181 0.000001054 0.000000376 43 1 0.000002419 0.000004160 0.000001898 44 1 0.000004088 0.000002352 0.000001409 45 1 0.000003140 0.000000069 0.000000408 46 1 -0.000005049 0.000001760 0.000000064 47 1 -0.000004998 0.000005046 0.000001336 48 1 -0.000004236 0.000003496 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007453 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000024 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= 2.36D-11 DEPred=-5.44D-12 R=-4.34D+00 Trust test=-4.34D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-1.67209907D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-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 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -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 0.000027 0.000004 NO Predicted change in Energy=-9.332462D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103194 6.706963 2 9 0 -1.697970 11.030856 3.033317 3 9 0 2.321143 9.169678 -0.074240 4 8 0 1.177309 8.315306 4.492341 5 7 0 1.079646 11.286668 4.980769 6 7 0 2.365448 11.070321 5.325506 7 7 0 2.158579 13.025057 4.211876 8 7 0 -0.480507 7.326298 6.511774 9 7 0 3.577040 4.015007 12.028596 10 6 0 2.968305 12.140088 4.844113 11 6 0 0.977257 12.448360 4.315569 12 6 0 0.046915 10.313802 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258129 8.319260 4.395881 15 6 0 -1.262502 7.089583 3.487094 16 6 0 -1.427897 7.895381 5.824324 17 6 0 -2.170523 7.374868 8.072295 18 6 0 -0.877202 7.027844 7.795477 19 6 0 2.820723 4.525152 11.313073 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209364 6.270742 10.078595 22 6 0 0.686369 5.659836 10.934075 23 6 0 1.889803 5.153201 10.432559 24 6 0 2.181357 5.264832 9.070383 25 6 0 1.275697 5.875481 8.223215 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221334 9.171605 1.995010 28 6 0 1.317703 9.627940 0.693630 29 6 0 0.424063 10.533389 0.153381 30 6 0 -0.604301 11.000357 0.960181 31 6 0 -0.697943 10.542410 2.259042 32 1 0 4.029000 12.289441 4.960281 33 1 0 0.037491 12.824264 3.946801 34 1 0 0.991857 7.854067 5.328290 35 1 0 -2.085134 8.975080 4.125310 36 1 0 -2.727352 7.232241 8.982024 37 1 0 -1.127565 6.672534 10.482517 38 1 0 0.464496 5.577942 11.988014 39 1 0 3.110659 4.872291 8.683978 40 1 0 1.494889 5.956678 7.169172 41 1 0 1.937674 8.464721 2.381701 42 1 0 0.534553 10.864829 -0.868152 43 1 0 -1.328845 11.713575 0.596336 44 1 0 -0.907555 10.831521 5.209446 45 1 0 0.199140 9.921037 6.243299 46 1 0 -0.412081 6.452172 3.721666 47 1 0 -2.178031 6.518117 3.627609 48 1 0 -1.197668 7.387409 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382600 3.401934 5.619259 3.012821 0.000000 6 N 6.201967 4.665517 5.724654 3.113831 1.348680 7 N 7.487693 4.498756 5.767249 4.819057 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523558 9 N 9.328374 12.568330 13.214634 9.002578 10.430048 10 C 7.364376 5.126743 5.782071 4.237968 2.077026 11 C 6.297013 3.287906 5.641472 4.141667 1.342573 12 C 3.966837 2.903793 5.893333 2.414965 1.442444 13 C 3.993450 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752976 3.991137 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301184 17 C 1.711870 6.243465 9.474304 4.990839 5.951748 18 C 2.538386 6.275024 8.760668 4.097472 5.467121 19 C 8.171588 11.458496 12.308213 7.974237 9.425897 20 C 3.975442 7.546960 9.488467 4.771022 6.242614 21 C 4.688198 8.631951 10.857594 6.108137 7.266972 22 C 6.059624 9.846568 11.669382 6.984875 8.201082 23 C 6.749036 10.107806 11.256597 6.767034 8.246077 24 C 6.283987 9.205562 9.944420 5.592134 7.362147 25 C 4.971895 7.896558 8.988462 4.458906 6.311326 26 C 5.204109 2.363733 3.615437 2.349629 2.869892 27 C 6.352219 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740921 3.611721 2.347430 4.930908 4.929594 30 C 6.833824 2.344127 3.602726 4.781191 4.368383 31 C 5.531204 1.355778 4.055056 3.669359 3.334897 32 H 8.283863 6.172148 6.164097 4.913742 3.115231 33 H 6.208947 2.657554 5.894051 4.682681 2.125883 34 H 4.138775 4.753321 5.717094 0.972596 3.451264 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132757 10.547838 6.047864 6.851398 37 H 4.410473 8.649330 11.383076 6.625205 7.512073 38 H 6.753045 10.705005 12.721858 8.011640 9.059219 39 H 7.106785 9.642656 9.787607 5.758647 7.680039 40 H 4.915172 7.283332 7.967000 3.581816 5.776705 41 H 6.501283 4.497505 2.583729 2.248395 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889393 43 H 7.269888 2.557583 4.499277 5.745250 5.020590 44 H 3.696817 2.323796 6.411204 3.345480 2.051443 45 H 3.624944 3.890336 6.706618 2.569249 2.057722 46 H 4.223798 4.805380 5.409644 2.567366 5.213725 47 H 3.538342 4.576948 6.401330 3.903326 5.931490 48 H 4.648436 3.724851 4.678738 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688061 0.000000 9 N 9.806978 12.012250 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862979 0.000000 11 C 2.201372 1.318656 5.760547 11.720542 2.082946 12 C 2.440303 3.587314 3.289162 9.910097 3.468032 13 C 3.198327 4.419679 2.953896 9.960678 4.224034 14 C 4.643581 5.818271 2.463264 10.008186 5.715102 15 C 5.691050 6.889046 3.133088 10.287441 6.726725 16 C 4.971773 6.463465 1.301534 8.865647 6.189099 17 C 6.463455 8.097444 2.300813 7.744383 7.715960 18 C 5.740832 7.617396 1.376349 6.843739 7.045106 19 C 8.882425 11.095667 6.465061 1.159412 9.992822 20 C 6.220464 8.289008 2.455742 5.377784 7.515795 21 C 7.228933 9.254530 3.729602 4.819513 8.482135 22 C 7.971743 10.079774 4.867796 3.501345 9.180879 23 C 7.830743 10.036696 5.070827 2.586423 9.011687 24 C 6.910983 9.155692 4.228669 3.501574 8.108625 25 C 6.047366 8.245409 2.849238 4.820629 7.316322 26 C 3.621375 4.165714 4.409970 11.310403 4.258623 27 C 4.000790 4.543348 5.167453 11.524439 4.470032 28 C 4.963115 4.962412 6.510139 12.848778 5.124635 29 C 5.550509 5.068366 7.178638 13.908677 5.572936 30 C 5.280186 4.722968 6.658394 13.740034 5.398835 31 C 4.366492 4.258733 5.336327 12.503066 4.761989 32 H 2.094528 2.144695 6.882991 10.891813 1.077439 33 H 3.224364 2.146997 6.088927 12.467832 3.140531 34 H 3.497292 5.417265 1.961385 8.143443 4.744550 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351026 8.954516 3.340553 7.705683 8.581945 37 H 7.624724 9.511794 4.075892 5.620153 8.857872 38 H 8.841315 10.899439 5.825718 3.483151 10.018291 39 H 7.088741 9.347393 4.861800 3.484095 8.221053 40 H 5.505118 7.690778 2.492031 5.632002 6.768413 41 H 3.954508 4.918842 4.919462 10.749422 4.542466 42 H 6.461874 5.754192 8.247112 14.916532 6.338723 43 H 6.035447 5.191747 7.413520 14.629840 6.057311 44 H 3.283754 3.899734 3.763643 10.633779 4.107080 45 H 2.618413 4.195357 2.695675 8.930905 3.814471 46 H 5.622656 7.074702 2.924634 9.531944 6.711131 47 H 6.651963 7.841417 3.442841 10.486324 7.718239 48 H 5.879927 6.795550 4.132811 11.228154 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644504 4.772236 3.903890 4.682944 18 C 6.703041 4.263520 4.238404 3.656516 4.326018 19 C 10.730362 8.835967 8.881195 8.881432 9.192115 20 C 7.544416 5.242687 5.249834 4.912717 5.438190 21 C 8.531325 6.309971 6.508873 6.131033 6.725138 22 C 9.485425 7.381128 7.567850 7.321310 7.829419 23 C 9.563977 7.548631 7.585052 7.508321 7.869313 24 C 8.698344 6.686795 6.541422 6.558243 6.809038 25 C 7.652549 5.486627 5.287231 5.200078 5.508842 26 C 3.289617 2.527682 1.516853 2.516190 3.004268 27 C 4.022647 3.635847 2.525830 3.555054 3.567992 28 C 4.603164 4.771014 3.793503 4.696192 4.572106 29 C 4.614861 5.106159 4.334260 5.072568 5.081136 30 C 3.982042 4.384018 3.832055 4.406791 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635858 7.563649 33 H 1.077243 2.824373 3.702335 4.709073 5.898125 34 H 4.704609 2.636448 1.919520 2.479562 3.009414 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918827 5.584704 5.821980 4.936895 5.688620 37 H 8.707565 6.489472 6.815474 6.306812 7.009142 38 H 10.311740 8.253902 8.534810 8.253650 8.805296 39 H 9.001735 7.131036 6.870041 7.025360 7.144825 40 H 7.110058 4.979916 4.552446 4.566403 4.737550 41 H 4.531184 3.894719 2.722396 3.780376 3.654316 42 H 5.438246 6.153162 5.413612 6.115855 6.037388 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828127 7.187930 6.530312 10.534414 7.363124 28 C 6.071582 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911640 8.507865 12.898900 9.517924 30 C 5.829157 8.135071 7.910537 12.682328 9.047120 31 C 4.500093 6.782015 6.560215 11.426456 7.714713 32 H 7.059182 8.501278 7.732629 10.104558 8.038570 33 H 5.474152 7.182683 7.017653 11.440437 8.010798 34 H 2.470418 4.214243 3.203598 7.088305 3.802832 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268741 9.801500 6.920578 42 H 7.580110 9.971402 9.579873 13.921219 10.586379 43 H 6.474587 8.684628 8.601609 13.555103 9.809005 44 H 3.044626 4.662557 4.599612 9.535440 5.744035 45 H 2.631743 3.929823 3.455189 7.854354 4.314529 46 H 2.745160 4.782412 4.140492 8.473128 5.014411 47 H 2.699095 4.526512 4.395805 9.382207 5.560867 48 H 3.427876 5.713621 5.374979 10.150555 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999618 7.885105 6.674501 27 C 8.706678 9.619022 9.369453 8.139128 7.046838 28 C 10.083664 11.000507 10.733002 9.484335 8.412929 29 C 10.820410 11.834005 11.694286 10.505175 9.356474 30 C 10.279625 11.387078 11.407705 10.316565 9.085726 31 C 8.923636 10.050475 10.126520 9.085019 7.826037 32 H 8.965802 9.529483 9.243804 8.345768 7.704953 33 H 8.978223 10.028562 10.214760 9.380419 8.252664 34 H 5.149296 6.027669 5.844190 4.703436 3.517949 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235144 5.267313 5.289038 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087147 8.705446 7.418702 6.423836 42 H 11.894971 12.899906 12.734421 11.525902 10.396916 43 H 10.990491 12.148156 12.253551 11.212372 9.951697 44 H 6.707964 7.877709 8.206671 7.445551 6.197719 45 H 5.310463 6.355989 6.568143 5.796708 4.630936 46 H 6.362748 7.338476 7.212634 6.061722 4.842015 47 H 6.749227 7.894674 8.044726 7.085110 5.784533 48 H 7.780708 8.868336 8.852755 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138755 5.137774 5.713058 6.259838 6.255398 33 H 3.393767 4.307307 4.736935 4.448324 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038892 36 H 7.234992 8.256610 9.528868 9.938508 9.113507 37 H 8.326238 9.154258 10.513614 11.135744 10.472761 38 H 10.034510 10.646471 12.028864 12.830302 12.335235 39 H 8.101113 8.172878 9.469771 10.584749 10.536183 40 H 5.845697 6.097748 7.445953 8.444778 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360045 3.611744 4.716636 5.485264 5.324353 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038886 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717761 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416208 5.388154 5.246159 0.000000 35 H 2.804243 7.004627 4.399275 3.488797 0.000000 36 H 7.763647 9.348688 8.016767 5.250615 5.199770 37 H 9.098684 9.414610 9.050785 5.696844 6.828817 38 H 10.984085 10.350794 10.832942 7.057676 8.936626 39 H 9.377394 8.350053 9.752901 4.963966 8.038072 40 H 7.067307 7.169714 7.724728 2.691092 5.585017 41 H 3.358320 5.064701 5.006580 3.154339 4.414026 42 H 3.376735 6.943437 5.222091 6.904325 5.947148 43 H 2.129379 6.934129 3.784986 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395414 3.255553 46 H 4.353279 7.438486 6.391898 2.552957 3.054030 47 H 4.500952 8.579710 6.691630 3.837352 2.508585 48 H 3.199574 7.595334 5.774865 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844820 10.138294 7.348479 5.422750 42 H 10.993712 12.213749 13.900975 11.566764 9.466297 43 H 9.610304 11.099062 13.062634 11.485744 9.182457 44 H 5.522574 6.719438 8.685137 7.983160 5.777227 45 H 4.826448 5.503079 7.206569 6.318520 4.272276 46 H 5.800031 6.802175 8.358540 6.287310 3.970812 47 H 5.429686 6.936648 8.818348 7.499724 5.133052 48 H 6.718210 8.072417 9.857030 7.990512 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371529 6.436931 6.187932 4.651631 4.331887 47 H 4.720231 6.816442 6.074744 4.766735 4.906387 48 H 3.315814 5.104013 4.705299 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468484494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069964285 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 782. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 782. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3077 780. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000085 0.000005724 0.000002242 2 9 0.000002852 0.000004299 0.000002053 3 9 -0.000002801 -0.000002402 -0.000001216 4 8 -0.000001008 -0.000001333 -0.000000708 5 7 0.000004798 -0.000001291 0.000000225 6 7 0.000004719 -0.000003761 -0.000000998 7 7 0.000007428 -0.000003093 -0.000000187 8 7 -0.000001473 0.000001200 0.000000568 9 7 -0.000003662 -0.000007426 -0.000003342 10 6 0.000006137 -0.000004716 -0.000001045 11 6 0.000006462 -0.000000837 0.000000270 12 6 0.000003112 0.000000584 0.000000626 13 6 0.000000273 0.000000648 0.000000428 14 6 -0.000001120 0.000003212 0.000000981 15 6 -0.000004060 0.000003371 0.000000812 16 6 -0.000000750 0.000003085 0.000001251 17 6 -0.000000183 0.000003970 0.000001493 18 6 -0.000001000 0.000001796 0.000000281 19 6 -0.000003125 -0.000005970 -0.000002577 20 6 -0.000001662 -0.000000225 -0.000000330 21 6 -0.000000893 -0.000000027 -0.000000182 22 6 -0.000001432 -0.000001881 -0.000000868 23 6 -0.000002677 -0.000003972 -0.000001919 24 6 -0.000003430 -0.000004189 -0.000002078 25 6 -0.000002974 -0.000002316 -0.000001262 26 6 0.000000169 0.000000831 0.000000447 27 6 -0.000001127 -0.000000914 -0.000000625 28 6 -0.000001380 -0.000000693 -0.000000503 29 6 -0.000000057 0.000000989 0.000000456 30 6 0.000001459 0.000002730 0.000001107 31 6 0.000001305 0.000002789 0.000001104 32 1 0.000006574 -0.000006707 -0.000001791 33 1 0.000006815 0.000000904 0.000001182 34 1 -0.000001353 -0.000001203 -0.000000573 35 1 -0.000000166 0.000004815 0.000001804 36 1 0.000000111 0.000004868 0.000001867 37 1 0.000000156 0.000001533 0.000000633 38 1 -0.000000795 -0.000001728 -0.000000732 39 1 -0.000004420 -0.000005830 -0.000002789 40 1 -0.000003504 -0.000002514 -0.000001371 41 1 -0.000002307 -0.000002278 -0.000001134 42 1 -0.000000194 0.000001047 0.000000418 43 1 0.000002433 0.000004148 0.000001924 44 1 0.000004000 0.000002366 0.000001380 45 1 0.000003127 0.000000057 0.000000439 46 1 -0.000005036 0.000001770 0.000000081 47 1 -0.000005009 0.000005046 0.000001343 48 1 -0.000004246 0.000003525 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007428 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000050 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= -1.68D-11 DEPred=-9.33D-12 R= 1.80D+00 Trust test= 1.80D+00 RLast= 7.71D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-4.53731873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004077 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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-0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.197983D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902599 8.103156 6.706950 2 9 0 -1.697955 11.030873 3.033337 3 9 0 2.321119 9.169671 -0.074256 4 8 0 1.177304 8.315283 4.492327 5 7 0 1.079670 11.286650 4.980764 6 7 0 2.365478 11.070284 5.325464 7 7 0 2.158600 13.025042 4.211874 8 7 0 -0.480507 7.326305 6.511777 9 7 0 3.577051 4.015062 12.028623 10 6 0 2.968334 12.140055 4.844075 11 6 0 0.977275 12.448354 4.315586 12 6 0 0.046936 10.313789 5.240859 13 6 0 0.063485 9.133600 4.239503 14 6 0 -1.258134 8.319264 4.395883 15 6 0 -1.262526 7.089594 3.487087 16 6 0 -1.427901 7.895377 5.824323 17 6 0 -2.170540 7.374830 8.072282 18 6 0 -0.877210 7.027833 7.795473 19 6 0 2.820730 4.525194 11.313095 20 6 0 0.069095 6.385312 8.712491 21 6 0 -0.209398 6.270694 10.078587 22 6 0 0.686339 5.659802 10.934073 23 6 0 1.889807 5.153228 10.432574 24 6 0 2.181389 5.264907 9.070407 25 6 0 1.275725 5.875541 8.223233 26 6 0 0.192753 9.629653 2.811895 27 6 0 1.221322 9.171597 1.995001 28 6 0 1.317688 9.627939 0.693623 29 6 0 0.424056 10.533402 0.153385 30 6 0 -0.604298 11.000377 0.960195 31 6 0 -0.697938 10.542423 2.259053 32 1 0 4.029033 12.289395 4.960220 33 1 0 0.037505 12.824274 3.946848 34 1 0 0.991855 7.854051 5.328280 35 1 0 -2.085134 8.975095 4.125320 36 1 0 -2.727375 7.232187 8.982004 37 1 0 -1.127625 6.672437 10.482498 38 1 0 0.464444 5.577871 11.988005 39 1 0 3.110716 4.872414 8.684015 40 1 0 1.494940 5.956775 7.169198 41 1 0 1.937657 8.464703 2.381683 42 1 0 0.534543 10.864847 -0.868146 43 1 0 -1.328836 11.713605 0.596359 44 1 0 -0.907531 10.831514 5.209462 45 1 0 0.199169 9.921018 6.243299 46 1 0 -0.412109 6.452174 3.721648 47 1 0 -2.178060 6.518135 3.627606 48 1 0 -1.197699 7.387426 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849550 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647059 4.215471 4.784555 0.000000 5 N 5.382640 3.401924 5.619254 3.012827 0.000000 6 N 6.202015 4.665500 5.724620 3.113826 1.348680 7 N 7.487731 4.498742 5.767253 4.819070 2.185702 8 N 2.551101 5.225471 7.390733 2.793670 4.523547 9 N 9.328374 12.568311 13.214652 9.002579 10.430015 10 C 7.364422 5.126724 5.782045 4.237971 2.077026 11 C 6.297047 3.287897 5.641488 4.141682 1.342573 12 C 3.966873 2.903792 5.893332 2.414966 1.442444 13 C 3.993465 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752954 3.991137 5.463735 2.909569 5.033113 16 C 1.731166 4.206408 7.104380 2.955948 4.301190 17 C 1.711870 6.243473 9.474308 4.990850 5.951779 18 C 2.538386 6.275022 8.760674 4.097479 5.467128 19 C 8.171589 11.458480 12.308230 7.974239 9.425868 20 C 3.975443 7.546952 9.488476 4.771027 6.242608 21 C 4.688196 8.631955 10.857614 6.108157 7.267001 22 C 6.059622 9.846568 11.669404 6.984892 8.201098 23 C 6.749037 10.107791 11.256612 6.767037 8.246054 24 C 6.283989 9.205536 9.944424 5.592119 7.362089 25 C 4.971898 7.896534 8.988463 4.458889 6.311271 26 C 5.204119 2.363733 3.615437 2.349629 2.869887 27 C 6.352224 3.613479 2.343369 2.640425 3.661733 28 C 7.503059 4.066521 1.344068 4.021558 4.602994 29 C 7.740926 3.611721 2.347430 4.930907 4.929584 30 C 6.833833 2.344127 3.602726 4.781191 4.368372 31 C 5.531215 1.355778 4.055056 3.669359 3.334887 32 H 8.283911 6.172126 6.164056 4.913741 3.115231 33 H 6.208972 2.657557 5.894090 4.682702 2.125883 34 H 4.138787 4.753319 5.717096 0.972596 3.451262 35 H 2.844880 2.359779 6.090103 3.348664 4.011365 36 H 2.442368 7.132767 10.547842 6.047877 6.851436 37 H 4.410471 8.649349 11.383104 6.625239 7.512136 38 H 6.753042 10.705012 12.721887 8.011665 9.059254 39 H 7.106788 9.642619 9.787604 5.758618 7.679950 40 H 4.915178 7.283296 7.966988 3.581773 5.776613 41 H 6.501287 4.497506 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587612 5.970602 5.889383 43 H 7.269897 2.557584 4.499277 5.745250 5.020578 44 H 3.696851 2.323797 6.411206 3.345480 2.051442 45 H 3.624992 3.890336 6.706615 2.569249 2.057723 46 H 4.223779 4.805378 5.409640 2.567363 5.213726 47 H 3.538305 4.576949 6.401330 3.903325 5.931489 48 H 4.648415 3.724850 4.678739 3.271837 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688052 0.000000 9 N 9.806956 12.012214 7.606819 0.000000 10 C 1.318931 1.355931 6.152066 10.862954 0.000000 11 C 2.201372 1.318656 5.760535 11.720502 2.082946 12 C 2.440303 3.587315 3.289147 9.910066 3.468032 13 C 3.198317 4.419683 2.953891 9.960671 4.224029 14 C 4.643576 5.818271 2.463266 10.008191 5.715098 15 C 5.691041 6.889047 3.133103 10.287472 6.726719 16 C 4.971783 6.463470 1.301534 8.865648 6.189108 17 C 6.463501 8.097475 2.300813 7.744383 7.716003 18 C 5.740852 7.617404 1.376349 6.843740 7.045124 19 C 8.882408 11.095637 6.465063 1.159412 9.992802 20 C 6.220473 8.289005 2.455743 5.377785 7.515803 21 C 7.228985 9.254564 3.729604 4.819513 8.482186 22 C 7.971782 10.079795 4.867799 3.501346 9.180918 23 C 7.830733 10.036673 5.070828 2.586424 9.011675 24 C 6.910925 9.155630 4.228669 3.501574 8.108564 25 C 6.047312 8.245352 2.849237 4.820630 7.316267 26 C 3.621351 4.165713 4.409968 11.310401 4.258606 27 C 4.000761 4.543353 5.167455 11.524446 4.470013 28 C 4.963081 4.962412 6.510142 12.848787 5.124608 29 C 5.550474 5.068358 7.178638 13.908680 5.572904 30 C 5.280155 4.722954 6.658392 13.740029 5.398804 31 C 4.366467 4.258723 5.336323 12.503058 4.761965 32 H 2.094528 2.144695 6.882989 10.891794 1.077439 33 H 3.224365 2.146996 6.088913 12.467786 3.140531 34 H 3.497285 5.417269 1.961385 8.143443 4.744550 35 H 5.063410 5.866758 3.314893 10.914416 6.005924 36 H 7.351084 8.954556 3.340553 7.705684 8.582000 37 H 7.624816 9.511866 4.075896 5.620153 8.857964 38 H 8.841379 10.899483 5.825721 3.483152 10.018356 39 H 7.088641 9.347295 4.861799 3.484095 8.220950 40 H 5.505013 7.690684 2.492029 5.632001 6.768311 41 H 3.954483 4.918853 4.919466 10.749435 4.542454 42 H 6.461837 5.754182 8.247113 14.916536 6.338688 43 H 6.035418 5.191728 7.413517 14.629831 6.057279 44 H 3.283756 3.899732 3.763623 10.633740 4.107081 45 H 2.618421 4.195357 2.695659 8.930866 3.814475 46 H 5.622647 7.074706 2.924655 9.531985 6.711127 47 H 6.651956 7.841417 3.442857 10.486361 7.718234 48 H 5.879912 6.795550 4.132825 11.228187 6.761118 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439243 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866808 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892109 2.503814 1.499648 2.477763 17 C 7.054229 4.644528 4.772246 3.903889 4.682933 18 C 6.703043 4.263521 4.238407 3.656517 4.326023 19 C 10.730327 8.835938 8.881188 8.881437 9.192145 20 C 7.544405 5.242676 5.249832 4.912720 5.438205 21 C 8.531345 6.309987 6.508886 6.131037 6.725143 22 C 9.485434 7.381133 7.567859 7.321315 7.829430 23 C 9.563949 7.548607 7.585047 7.508326 7.869339 24 C 8.698283 6.686743 6.541402 6.558247 6.809075 25 C 7.652493 5.486577 5.287210 5.200081 5.508877 26 C 3.289626 2.527681 1.516853 2.516189 3.004267 27 C 4.022662 3.635847 2.525830 3.555054 3.567991 28 C 4.603177 4.771013 3.793503 4.696192 4.572106 29 C 4.614868 5.106157 4.334260 5.072568 5.081136 30 C 3.982042 4.384016 3.832055 4.406792 4.702411 31 C 3.266227 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118989 6.635853 7.563640 33 H 1.077243 2.824374 3.702350 4.709079 5.898137 34 H 4.704613 2.636442 1.919519 2.479565 3.009422 35 H 4.634445 2.753590 2.157481 1.089609 2.153866 36 H 7.918857 5.584733 5.821992 4.936894 5.688605 37 H 8.707619 6.489516 6.815501 6.306818 7.009136 38 H 10.311767 8.253921 8.534827 8.253656 8.805302 39 H 9.001645 7.130963 6.870009 7.025362 7.144872 40 H 7.109971 4.979838 4.552406 4.566405 4.737599 41 H 4.531202 3.894719 2.722396 3.780375 3.654314 42 H 5.438252 6.153160 5.413612 6.115855 6.037388 43 H 4.437416 5.042184 4.676268 5.095383 5.453640 44 H 2.639257 1.086293 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157229 2.846454 4.213102 46 H 6.183634 4.175021 2.772077 2.157864 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818367 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015038 2.496365 3.708430 1.398897 22 C 5.964675 4.392372 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835226 6.192015 5.722791 10.258272 6.734840 27 C 4.828129 7.187937 6.530317 10.534421 7.363129 28 C 6.071583 8.466927 7.874923 11.877303 8.739328 29 C 6.522918 8.911645 8.507868 12.898903 9.517927 30 C 5.829158 8.135077 7.910538 12.682324 9.047119 31 C 4.500094 6.782022 6.560216 11.426449 7.714711 32 H 7.059192 8.501328 7.732653 10.104545 8.038584 33 H 5.474153 7.182695 7.017646 11.440396 8.010779 34 H 2.470423 4.214255 3.203605 7.088306 3.802836 35 H 2.117631 4.259889 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825385 2.718487 2.721969 4.570563 2.155807 38 H 6.851480 5.050256 4.634624 2.667530 3.396653 39 H 6.157531 5.876051 4.619404 2.667717 3.397224 40 H 3.756310 4.032640 2.677028 4.580286 2.144395 41 H 4.847977 7.102677 6.268748 9.801513 6.920587 42 H 7.580111 9.971406 9.579876 13.921224 10.586382 43 H 6.474588 8.684634 8.601610 13.555094 9.809002 44 H 3.044625 4.662574 4.599605 9.535404 5.744016 45 H 2.631753 3.929857 3.455193 7.854319 4.314516 46 H 2.745162 4.782404 4.140502 8.473167 5.014433 47 H 2.699092 4.526491 4.395807 9.382241 5.560881 48 H 3.427876 5.713611 5.374985 10.150587 6.475075 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015556 9.053900 8.999617 7.885090 6.674486 27 C 8.706696 9.619039 9.369460 8.139123 7.046830 28 C 10.083682 11.000524 10.733011 9.484332 8.412924 29 C 10.820424 11.834018 11.694289 10.505167 9.356466 30 C 10.279636 11.387086 11.407702 10.316550 9.085711 31 C 8.923645 10.050482 10.126514 9.085001 7.826019 32 H 8.965865 9.529534 9.243799 8.345709 7.704900 33 H 8.978229 10.028557 10.214725 9.380359 8.252609 34 H 5.149315 6.027685 5.844192 4.703422 3.517931 35 H 6.802468 8.064202 8.377844 7.511498 6.139667 36 H 2.909841 4.235140 5.267313 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080278 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286486 9.087169 8.705458 7.418702 6.423833 42 H 11.894985 12.899919 12.734426 11.525896 10.396909 43 H 10.990500 12.148161 12.253544 11.212354 9.951681 44 H 6.707969 7.877703 8.206639 7.445498 6.197668 45 H 5.310483 6.355994 6.568112 5.796646 4.630874 46 H 6.362759 7.338496 7.212670 6.061771 4.842062 47 H 6.749223 7.894680 8.044756 7.085158 5.784579 48 H 7.780715 8.868349 8.852782 7.736767 6.467221 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138732 5.137745 5.713019 6.259794 6.255359 33 H 3.393793 4.307341 4.736972 4.448357 3.557894 34 H 3.181748 3.591563 4.973218 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038893 36 H 7.235001 8.256617 9.528874 9.938513 9.113514 37 H 8.326264 9.154286 10.513640 11.135768 10.472783 38 H 10.034528 10.646495 12.028888 12.830321 12.335249 39 H 8.101087 8.172863 9.469759 10.584733 10.536159 40 H 5.845666 6.097726 7.445935 8.444758 8.270214 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263418 45 H 3.443758 4.433336 5.668853 6.124756 5.451767 46 H 3.360042 3.611740 4.716633 5.485261 5.324351 47 H 3.995958 4.611079 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717732 0.000000 33 H 2.931958 4.152748 0.000000 34 H 4.416208 5.388153 5.246166 0.000000 35 H 2.804244 7.004618 4.399276 3.488799 0.000000 36 H 7.763656 9.348751 8.016782 5.250628 5.199768 37 H 9.098707 9.414717 9.050820 5.696874 6.828819 38 H 10.984098 10.350875 10.832952 7.057698 8.936627 39 H 9.377365 8.349944 9.752818 4.963939 8.038069 40 H 7.067277 7.169609 7.724650 2.691047 5.585015 41 H 3.358320 5.064679 5.006614 3.154341 4.414025 42 H 3.376735 6.943389 5.222124 6.904327 5.947148 43 H 2.129379 6.934088 3.785004 6.532446 4.530451 44 H 2.971938 5.153367 2.541334 3.533705 2.451205 45 H 4.131000 4.682238 3.705229 2.395405 3.255557 46 H 4.353277 7.438478 6.391912 2.552967 3.054030 47 H 4.500954 8.579702 6.691639 3.837359 2.508586 48 H 3.199574 7.595318 5.774882 3.652647 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263626 0.000000 38 H 4.686204 2.449348 0.000000 39 H 6.304018 4.943496 4.291477 0.000000 40 H 4.768740 4.285787 4.942306 2.466017 0.000000 41 H 8.175932 8.844850 10.138322 7.348469 5.422731 42 H 10.993716 12.213772 13.900995 11.566750 9.466280 43 H 9.610311 11.099082 13.062645 11.485718 9.182431 44 H 5.522596 6.719470 8.685144 7.983088 5.777155 45 H 4.826487 5.503133 7.206590 6.318434 4.272182 46 H 5.800020 6.802174 8.358553 6.287371 3.970877 47 H 5.429659 6.936625 8.818344 7.499788 5.133121 48 H 6.718196 8.072414 9.857038 7.990559 5.625156 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246440 4.715539 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371525 6.436928 6.187930 4.651629 4.331890 47 H 4.720230 6.816444 6.074747 4.766733 4.906392 48 H 3.315815 5.104013 4.705299 4.427657 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468512694 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069992482 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 -0.000017 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2535. Iteration 1 A*A^-1 deviation from orthogonality is 2.70D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2535. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000303 0.000005656 0.000002178 2 9 0.000002948 0.000004294 0.000001966 3 9 -0.000002685 -0.000002434 -0.000001326 4 8 -0.000001161 -0.000001328 -0.000000567 5 7 0.000004614 -0.000001269 -0.000000077 6 7 0.000004530 -0.000003653 -0.000000678 7 7 0.000007368 -0.000003134 -0.000000402 8 7 -0.000001498 0.000001344 0.000000123 9 7 -0.000003642 -0.000007475 -0.000003318 10 6 0.000006316 -0.000004685 -0.000001113 11 6 0.000006451 -0.000000918 0.000000603 12 6 0.000003162 0.000000535 0.000000578 13 6 0.000000264 0.000000941 0.000000216 14 6 -0.000001154 0.000003119 0.000001163 15 6 -0.000004033 0.000003408 0.000000820 16 6 -0.000001027 0.000003248 0.000000913 17 6 -0.000000294 0.000004087 0.000001605 18 6 -0.000001168 0.000001595 0.000000721 19 6 -0.000003154 -0.000005918 -0.000002627 20 6 -0.000001619 -0.000000254 -0.000000224 21 6 -0.000000823 -0.000000037 -0.000000132 22 6 -0.000001437 -0.000001829 -0.000000891 23 6 -0.000002753 -0.000003955 -0.000001847 24 6 -0.000003444 -0.000004231 -0.000002144 25 6 -0.000002919 -0.000002377 -0.000001243 26 6 0.000000115 0.000000899 0.000000234 27 6 -0.000001426 -0.000000788 -0.000000337 28 6 -0.000001341 -0.000000784 -0.000000406 29 6 -0.000000079 0.000001070 0.000000331 30 6 0.000001281 0.000002744 0.000001354 31 6 0.000001616 0.000002413 0.000001259 32 1 0.000006598 -0.000006693 -0.000001766 33 1 0.000006898 0.000000848 0.000001188 34 1 -0.000001294 -0.000001175 -0.000000664 35 1 -0.000000064 0.000004706 0.000001853 36 1 0.000000140 0.000004836 0.000001905 37 1 0.000000175 0.000001602 0.000000625 38 1 -0.000000767 -0.000001693 -0.000000764 39 1 -0.000004436 -0.000005874 -0.000002792 40 1 -0.000003522 -0.000002542 -0.000001426 41 1 -0.000002293 -0.000002248 -0.000001164 42 1 -0.000000173 0.000001061 0.000000348 43 1 0.000002403 0.000004178 0.000001877 44 1 0.000004177 0.000002326 0.000001426 45 1 0.000003151 0.000000096 0.000000381 46 1 -0.000005081 0.000001765 0.000000047 47 1 -0.000004992 0.000005043 0.000001329 48 1 -0.000004233 0.000003480 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002798 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 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= -1.91D-11 DEPred=-2.20D-11 R= 8.69D-01 Trust test= 8.69D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-6.78311881D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005058 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09445 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 0.00001 0.00001 -3.12097 D5 1.24370 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85112 0.00000 0.00000 0.00002 0.00002 -0.85110 D7 -2.93438 0.00000 0.00000 0.00002 0.00002 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34745 -0.00000 0.00000 -0.00002 -0.00002 -1.34747 D15 2.79715 -0.00000 0.00000 -0.00002 -0.00002 2.79712 D16 0.75017 -0.00000 0.00000 -0.00002 -0.00002 0.75014 D17 1.70793 -0.00000 0.00000 -0.00002 -0.00002 1.70791 D18 -0.43066 -0.00000 0.00000 -0.00002 -0.00002 -0.43069 D19 -2.47764 0.00000 0.00000 -0.00002 -0.00002 -2.47766 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 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0.00000 0.00000 0.00218 D84 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-3.361224D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103203 6.706966 2 9 0 -1.697972 11.030852 3.033313 3 9 0 2.321149 9.169681 -0.074236 4 8 0 1.177311 8.315310 4.492344 5 7 0 1.079640 11.286672 4.980770 6 7 0 2.365441 11.070330 5.325513 7 7 0 2.158572 13.025062 4.211875 8 7 0 -0.480506 7.326296 6.511773 9 7 0 3.577037 4.014994 12.028591 10 6 0 2.968298 12.140097 4.844119 11 6 0 0.977251 12.448362 4.315566 12 6 0 0.046911 10.313805 5.240855 13 6 0 0.063483 9.133611 4.239505 14 6 0 -1.258127 8.319258 4.395881 15 6 0 -1.262496 7.089581 3.487095 16 6 0 -1.427896 7.895381 5.824324 17 6 0 -2.170519 7.374877 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820720 4.525141 11.313070 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209356 6.270754 10.078597 22 6 0 0.686376 5.659845 10.934076 23 6 0 1.889802 5.153194 10.432556 24 6 0 2.181349 5.264813 9.070377 25 6 0 1.275690 5.875465 8.223211 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317707 9.627941 0.693631 29 6 0 0.424066 10.533387 0.153380 30 6 0 -0.604301 11.000354 0.960179 31 6 0 -0.697943 10.542408 2.259039 32 1 0 4.028991 12.289453 4.960291 33 1 0 0.037486 12.824262 3.946793 34 1 0 0.991858 7.854070 5.328291 35 1 0 -2.085133 8.975076 4.125307 36 1 0 -2.727346 7.232253 8.982029 37 1 0 -1.127550 6.672560 10.482521 38 1 0 0.464509 5.577961 11.988017 39 1 0 3.110645 4.872260 8.683970 40 1 0 1.494876 5.956653 7.169166 41 1 0 1.937678 8.464726 2.381705 42 1 0 0.534556 10.864826 -0.868153 43 1 0 -1.328846 11.713569 0.596332 44 1 0 -0.907560 10.831521 5.209443 45 1 0 0.199135 9.921040 6.243299 46 1 0 -0.412074 6.452171 3.721670 47 1 0 -2.178024 6.518113 3.627609 48 1 0 -1.197659 7.387405 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382591 3.401935 5.619260 3.012821 0.000000 6 N 6.201957 4.665520 5.724660 3.113833 1.348680 7 N 7.487683 4.498757 5.767248 4.819055 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523561 9 N 9.328373 12.568334 13.214632 9.002579 10.430057 10 C 7.364366 5.126746 5.782075 4.237968 2.077026 11 C 6.297005 3.287906 5.641470 4.141665 1.342573 12 C 3.966828 2.903794 5.893333 2.414964 1.442444 13 C 3.993447 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752981 3.991137 5.463736 2.909570 5.033114 16 C 1.731166 4.206407 7.104378 2.955946 4.301183 17 C 1.711870 6.243463 9.474303 4.990837 5.951741 18 C 2.538386 6.275024 8.760667 4.097471 5.467119 19 C 8.171588 11.458500 12.308211 7.974238 9.425905 20 C 3.975442 7.546962 9.488465 4.771021 6.242615 21 C 4.688198 8.631948 10.857590 6.108132 7.266965 22 C 6.059624 9.846567 11.669377 6.984871 8.201078 23 C 6.749035 10.107809 11.256595 6.767034 8.246084 24 C 6.283986 9.205568 9.944420 5.592139 7.362163 25 C 4.971895 7.896564 8.988463 4.458911 6.311341 26 C 5.204106 2.363733 3.615437 2.349629 2.869893 27 C 6.352217 3.613478 2.343370 2.640426 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603002 29 C 7.740920 3.611721 2.347430 4.930908 4.929595 30 C 6.833822 2.344127 3.602726 4.781191 4.368385 31 C 5.531201 1.355778 4.055056 3.669359 3.334898 32 H 8.283852 6.172150 6.164104 4.913742 3.115231 33 H 6.208939 2.657552 5.894045 4.682678 2.125882 34 H 4.138773 4.753321 5.717093 0.972596 3.451266 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442370 7.132754 10.547837 6.047862 6.851389 37 H 4.410474 8.649324 11.383070 6.625197 7.512056 38 H 6.753045 10.705003 12.721853 8.011634 9.059210 39 H 7.106784 9.642665 9.787610 5.758655 7.680063 40 H 4.915171 7.283341 7.967004 3.581827 5.776729 41 H 6.501282 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587612 5.970603 5.889395 43 H 7.269885 2.557583 4.499277 5.745250 5.020592 44 H 3.696808 2.323796 6.411204 3.345480 2.051443 45 H 3.624933 3.890336 6.706619 2.569249 2.057722 46 H 4.223803 4.805381 5.409646 2.567367 5.213726 47 H 3.538351 4.576947 6.401330 3.903327 5.931490 48 H 4.648441 3.724852 4.678737 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688063 0.000000 9 N 9.806986 12.012261 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862989 0.000000 11 C 2.201372 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587315 3.289165 9.910104 3.468032 13 C 3.198329 4.419678 2.953897 9.960681 4.224035 14 C 4.643583 5.818271 2.463263 10.008185 5.715103 15 C 5.691052 6.889045 3.133084 10.287435 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463445 8.097436 2.300813 7.744383 7.715951 18 C 5.740829 7.617395 1.376349 6.843739 7.045103 19 C 8.882432 11.095677 6.465061 1.159412 9.992830 20 C 6.220464 8.289010 2.455742 5.377784 7.515796 21 C 7.228922 9.254522 3.729601 4.819513 8.482124 22 C 7.971736 10.079770 4.867796 3.501346 9.180872 23 C 7.830748 10.036703 5.070826 2.586424 9.011693 24 C 6.911000 9.155710 4.228669 3.501574 8.108643 25 C 6.047382 8.245425 2.849238 4.820629 7.316338 26 C 3.621379 4.165713 4.409970 11.310405 4.258625 27 C 4.000795 4.543348 5.167453 11.524439 4.470035 28 C 4.963121 4.962412 6.510139 12.848777 5.124639 29 C 5.550514 5.068367 7.178638 13.908678 5.572940 30 C 5.280190 4.722969 6.658395 13.740036 5.398839 31 C 4.366496 4.258734 5.336328 12.503069 4.761992 32 H 2.094528 2.144695 6.882993 10.891823 1.077439 33 H 3.224364 2.146997 6.088930 12.467842 3.140531 34 H 3.497294 5.417266 1.961385 8.143443 4.744552 35 H 5.063417 5.866763 3.314894 10.914416 6.005932 36 H 7.351015 8.954506 3.340553 7.705683 8.581934 37 H 7.624703 9.511776 4.075890 5.620154 8.857851 38 H 8.841302 10.899429 5.825717 3.483152 10.018277 39 H 7.088768 9.347420 4.861800 3.484095 8.221082 40 H 5.505146 7.690804 2.492032 5.632002 6.768442 41 H 3.954512 4.918840 4.919462 10.749420 4.542468 42 H 6.461879 5.754193 8.247112 14.916532 6.338728 43 H 6.035452 5.191749 7.413521 14.629843 6.057315 44 H 3.283754 3.899734 3.763647 10.633787 4.107080 45 H 2.618411 4.195357 2.695679 8.930913 3.814470 46 H 5.622659 7.074702 2.924629 9.531935 6.711133 47 H 6.651965 7.841416 3.442837 10.486317 7.718240 48 H 5.879929 6.795549 4.132808 11.228146 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054200 4.644498 4.772233 3.903890 4.682946 18 C 6.703041 4.263519 4.238403 3.656515 4.326017 19 C 10.730371 8.835974 8.881197 8.881431 9.192109 20 C 7.544418 5.242689 5.249834 4.912716 5.438187 21 C 8.531319 6.309966 6.508869 6.131031 6.725137 22 C 9.485422 7.381126 7.567847 7.321309 7.829416 23 C 9.563984 7.548637 7.585054 7.508320 7.869308 24 C 8.698359 6.686807 6.541428 6.558243 6.809029 25 C 7.652564 5.486639 5.287236 5.200078 5.508834 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022645 3.635847 2.525830 3.555054 3.567992 28 C 4.603162 4.771014 3.793503 4.696193 4.572107 29 C 4.614860 5.106159 4.334260 5.072568 5.081136 30 C 3.982042 4.384018 3.832055 4.406791 4.702411 31 C 3.266227 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702333 4.709072 5.898122 34 H 4.704609 2.636450 1.919521 2.479561 3.009411 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918819 5.584697 5.821977 4.936895 5.688624 37 H 8.707549 6.489460 6.815466 6.306810 7.009144 38 H 10.311732 8.253896 8.534805 8.253649 8.805295 39 H 9.001758 7.131053 6.870049 7.025359 7.144815 40 H 7.110081 4.979935 4.552456 4.566403 4.737538 41 H 4.531181 3.894719 2.722396 3.780376 3.654316 42 H 5.438245 6.153162 5.413612 6.115855 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772080 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258276 6.734839 27 C 4.828127 7.187929 6.530311 10.534413 7.363123 28 C 6.071582 8.466920 7.874917 11.877293 8.739321 29 C 6.522916 8.911639 8.507864 12.898901 9.517923 30 C 5.829157 8.135070 7.910537 12.682330 9.047120 31 C 4.500093 6.782013 6.560215 11.426458 7.714714 32 H 7.059181 8.501268 7.732625 10.104566 8.038570 33 H 5.474151 7.182678 7.017653 11.440447 8.010801 34 H 2.470418 4.214241 3.203596 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847976 7.102669 6.268740 9.801498 6.920576 42 H 7.580110 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601609 13.555105 9.809005 44 H 3.044625 4.662552 4.599612 9.535447 5.744037 45 H 2.631742 3.929815 3.455188 7.854362 4.314531 46 H 2.745160 4.782414 4.140489 8.473119 5.014406 47 H 2.699096 4.526518 4.395805 9.382201 5.560864 48 H 3.427876 5.713624 5.374978 10.150549 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015539 9.053887 8.999619 7.885109 6.674506 27 C 8.706674 9.619018 9.369452 8.139131 7.046841 28 C 10.083660 11.000503 10.733001 9.484337 8.412931 29 C 10.820406 11.834002 11.694286 10.505177 9.356477 30 C 10.279622 11.387076 11.407706 10.316569 9.085730 31 C 8.923633 10.050473 10.126521 9.085024 7.826042 32 H 8.965789 9.529474 9.243809 8.345787 7.704970 33 H 8.978219 10.028561 10.214768 9.380434 8.252677 34 H 5.149292 6.027666 5.844190 4.703440 3.517953 35 H 6.802467 8.064202 8.377845 7.511501 6.139669 36 H 2.909847 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705444 7.418703 6.423838 42 H 11.894967 12.899903 12.734421 11.525904 10.396918 43 H 10.990489 12.148154 12.253552 11.212376 9.951701 44 H 6.707960 7.877708 8.206677 7.445563 6.197731 45 H 5.310458 6.355987 6.568150 5.796723 4.630950 46 H 6.362745 7.338472 7.212626 6.061711 4.842005 47 H 6.749228 7.894673 8.044720 7.085099 5.784522 48 H 7.780707 8.868333 8.852749 7.736722 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138758 5.137779 5.713064 6.259845 6.255404 33 H 3.393762 4.307302 4.736930 4.448319 3.557864 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038892 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326231 9.154251 10.513607 11.135738 10.472755 38 H 10.034505 10.646465 12.028859 12.830297 12.335231 39 H 8.101120 8.172884 9.469775 10.584755 10.536190 40 H 5.845705 6.097755 7.445958 8.444784 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360046 3.611746 4.716638 5.485266 5.324354 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038886 3.795298 4.214918 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931933 4.152748 0.000000 34 H 4.416209 5.388156 5.246158 0.000000 35 H 2.804243 7.004628 4.399274 3.488797 0.000000 36 H 7.763645 9.348676 8.016761 5.250613 5.199771 37 H 9.098678 9.414586 9.050773 5.696836 6.828816 38 H 10.984081 10.350777 10.832936 7.057671 8.936626 39 H 9.377402 8.350084 9.752923 4.963973 8.038073 40 H 7.067315 7.169744 7.724748 2.691103 5.585018 41 H 3.358320 5.064705 5.006575 3.154338 4.414026 42 H 3.376735 6.943444 5.222086 6.904325 5.947148 43 H 2.129379 6.934134 3.784983 6.532446 4.530450 44 H 2.971937 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395415 3.255552 46 H 4.353280 7.438488 6.391896 2.552955 3.054030 47 H 4.500952 8.579711 6.691628 3.837350 2.508585 48 H 3.199575 7.595336 5.774862 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304010 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844813 10.138288 7.348484 5.422757 42 H 10.993711 12.213743 13.900970 11.566769 9.466302 43 H 9.610302 11.099056 13.062630 11.485752 9.182464 44 H 5.522567 6.719428 8.685133 7.983176 5.777244 45 H 4.826438 5.503065 7.206563 6.318540 4.272299 46 H 5.800033 6.802175 8.358537 6.287296 3.970797 47 H 5.429693 6.936654 8.818350 7.499709 5.133036 48 H 6.718213 8.072418 9.857028 7.990501 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478314 7.181643 6.118507 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651632 4.331886 47 H 4.720231 6.816442 6.074743 4.766735 4.906387 48 H 3.315813 5.104013 4.705300 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6468355681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069835470 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 0.000021 -0.000024 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3437. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3059 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 2397 2136. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000037 0.000005692 0.000002220 2 9 0.000002878 0.000004268 0.000002023 3 9 -0.000002772 -0.000002413 -0.000001239 4 8 -0.000000999 -0.000001325 -0.000000722 5 7 0.000004918 -0.000001206 0.000000276 6 7 0.000004543 -0.000003776 -0.000001117 7 7 0.000007462 -0.000002963 -0.000000178 8 7 -0.000001426 0.000001229 0.000000302 9 7 -0.000003662 -0.000007418 -0.000003345 10 6 0.000006217 -0.000004760 -0.000000970 11 6 0.000006343 -0.000001107 0.000000268 12 6 0.000003184 0.000000679 0.000000640 13 6 0.000000206 0.000000602 0.000000372 14 6 -0.000001127 0.000003248 0.000001083 15 6 -0.000004078 0.000003382 0.000000808 16 6 -0.000000837 0.000003132 0.000001250 17 6 -0.000000340 0.000004009 0.000001432 18 6 -0.000001046 0.000001813 0.000000472 19 6 -0.000003229 -0.000005907 -0.000002668 20 6 -0.000001601 -0.000000253 -0.000000328 21 6 -0.000000916 -0.000000038 -0.000000065 22 6 -0.000001346 -0.000001923 -0.000000896 23 6 -0.000002623 -0.000004004 -0.000001912 24 6 -0.000003414 -0.000004219 -0.000001938 25 6 -0.000002886 -0.000002348 -0.000001297 26 6 0.000000198 0.000000833 0.000000427 27 6 -0.000001198 -0.000000891 -0.000000543 28 6 -0.000001321 -0.000000744 -0.000000457 29 6 -0.000000077 0.000001016 0.000000396 30 6 0.000001384 0.000002760 0.000001167 31 6 0.000001333 0.000002769 0.000001188 32 1 0.000006593 -0.000006698 -0.000001793 33 1 0.000006823 0.000000938 0.000001164 34 1 -0.000001342 -0.000001194 -0.000000574 35 1 -0.000000138 0.000004783 0.000001805 36 1 0.000000108 0.000004872 0.000001880 37 1 0.000000149 0.000001536 0.000000622 38 1 -0.000000801 -0.000001715 -0.000000746 39 1 -0.000004453 -0.000005820 -0.000002795 40 1 -0.000003513 -0.000002508 -0.000001401 41 1 -0.000002300 -0.000002274 -0.000001158 42 1 -0.000000190 0.000001053 0.000000393 43 1 0.000002442 0.000004144 0.000001911 44 1 0.000003989 0.000002360 0.000001383 45 1 0.000003106 0.000000062 0.000000423 46 1 -0.000005029 0.000001765 0.000000077 47 1 -0.000004998 0.000005044 0.000001337 48 1 -0.000004252 0.000003517 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000042 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.55D-11 DEPred=-3.36D-11 R=-1.35D+00 Trust test=-1.35D+00 RLast= 1.44D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-4.05931668D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Quartic linear search produced a step of -0.82480. Iteration 1 RMS(Cart)= 0.00004150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 -0.00000 0.00000 0.00000 1.97137 A16 1.87803 0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -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 0.000226 0.000006 NO RMS Displacement 0.000042 0.000004 NO Predicted change in Energy=-1.682791D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902597 8.103160 6.706952 2 9 0 -1.697955 11.030868 3.033334 3 9 0 2.321130 9.169675 -0.074249 4 8 0 1.177305 8.315283 4.492330 5 7 0 1.079663 11.286653 4.980763 6 7 0 2.365474 11.070292 5.325460 7 7 0 2.158586 13.025052 4.211874 8 7 0 -0.480507 7.326304 6.511777 9 7 0 3.577048 4.015049 12.028617 10 6 0 2.968324 12.140066 4.844071 11 6 0 0.977263 12.448359 4.315588 12 6 0 0.046934 10.313789 5.240859 13 6 0 0.063486 9.133599 4.239504 14 6 0 -1.258133 8.319263 4.395882 15 6 0 -1.262525 7.089593 3.487087 16 6 0 -1.427901 7.895377 5.824323 17 6 0 -2.170537 7.374836 8.072284 18 6 0 -0.877208 7.027835 7.795474 19 6 0 2.820728 4.525185 11.313091 20 6 0 0.069096 6.385312 8.712491 21 6 0 -0.209389 6.270709 10.078590 22 6 0 0.686348 5.659814 10.934074 23 6 0 1.889806 5.153222 10.432571 24 6 0 2.181380 5.264887 9.070402 25 6 0 1.275717 5.875525 8.223229 26 6 0 0.192756 9.629651 2.811896 27 6 0 1.221328 9.171598 1.995005 28 6 0 1.317697 9.627940 0.693626 29 6 0 0.424063 10.533401 0.153387 30 6 0 -0.604294 11.000373 0.960194 31 6 0 -0.697935 10.542419 2.259052 32 1 0 4.029023 12.289410 4.960214 33 1 0 0.037490 12.824276 3.946853 34 1 0 0.991856 7.854052 5.328283 35 1 0 -2.085133 8.975094 4.125319 36 1 0 -2.727371 7.232196 8.982008 37 1 0 -1.127608 6.672466 10.482503 38 1 0 0.464458 5.577894 11.988009 39 1 0 3.110700 4.872379 8.684006 40 1 0 1.494925 5.956747 7.169192 41 1 0 1.937664 8.464706 2.381688 42 1 0 0.534551 10.864846 -0.868145 43 1 0 -1.328833 11.713600 0.596356 44 1 0 -0.907534 10.831510 5.209462 45 1 0 0.199169 9.921020 6.243300 46 1 0 -0.412107 6.452173 3.721646 47 1 0 -2.178058 6.518133 3.627607 48 1 0 -1.197699 7.387425 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849547 0.000000 3 F 8.626092 5.410560 0.000000 4 O 4.647057 4.215470 4.784555 0.000000 5 N 5.382635 3.401921 5.619252 3.012830 0.000000 6 N 6.202013 4.665496 5.724612 3.113829 1.348680 7 N 7.487723 4.498736 5.767253 4.819076 2.185702 8 N 2.551101 5.225470 7.390732 2.793669 4.523549 9 N 9.328374 12.568313 13.214647 9.002578 10.430024 10 C 7.364418 5.126719 5.782038 4.237976 2.077026 11 C 6.297038 3.287894 5.641491 4.141687 1.342573 12 C 3.966868 2.903792 5.893330 2.414966 1.442444 13 C 3.993463 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066396 5.789335 2.437350 3.822667 15 C 3.752956 3.991133 5.463739 2.909571 5.033114 16 C 1.731166 4.206407 7.104381 2.955947 4.301189 17 C 1.711870 6.243471 9.474309 4.990848 5.951775 18 C 2.538386 6.275021 8.760674 4.097476 5.467128 19 C 8.171589 11.458481 12.308225 7.974237 9.425876 20 C 3.975442 7.546952 9.488474 4.771024 6.242610 21 C 4.688197 8.631951 10.857609 6.108150 7.266994 22 C 6.059623 9.846564 11.669397 6.984886 8.201094 23 C 6.749036 10.107792 11.256608 6.767034 8.246061 24 C 6.283988 9.205540 9.944423 5.592122 7.362105 25 C 4.971897 7.896537 8.988463 4.458892 6.311287 26 C 5.204118 2.363733 3.615437 2.349629 2.869886 27 C 6.352225 3.613478 2.343370 2.640425 3.661732 28 C 7.503060 4.066521 1.344068 4.021558 4.602991 29 C 7.740927 3.611721 2.347430 4.930907 4.929580 30 C 6.833832 2.344127 3.602726 4.781191 4.368368 31 C 5.531214 1.355778 4.055056 3.669358 3.334884 32 H 8.283908 6.172120 6.164046 4.913746 3.115231 33 H 6.208961 2.657555 5.894097 4.682707 2.125883 34 H 4.138785 4.753319 5.717097 0.972596 3.451266 35 H 2.844880 2.359777 6.090106 3.348664 4.011362 36 H 2.442369 7.132765 10.547843 6.047874 6.851431 37 H 4.410471 8.649340 11.383096 6.625228 7.512118 38 H 6.753043 10.705006 12.721879 8.011657 9.059244 39 H 7.106787 9.642626 9.787605 5.758624 7.679976 40 H 4.915176 7.283303 7.966992 3.581782 5.776640 41 H 6.501288 4.497505 2.583729 2.248395 3.931252 42 H 8.764872 4.498131 2.587613 5.970603 5.889379 43 H 7.269896 2.557584 4.499278 5.745250 5.020574 44 H 3.696843 2.323799 6.411207 3.345480 2.051442 45 H 3.624988 3.890337 6.706614 2.569248 2.057723 46 H 4.223783 4.805375 5.409642 2.567365 5.213728 47 H 3.538309 4.576946 6.401336 3.903326 5.931489 48 H 4.648417 3.724845 4.678746 3.271841 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688055 0.000000 9 N 9.806971 12.012230 7.606819 0.000000 10 C 1.318931 1.355931 6.152071 10.862971 0.000000 11 C 2.201372 1.318656 5.760537 11.720513 2.082946 12 C 2.440303 3.587315 3.289147 9.910070 3.468032 13 C 3.198317 4.419684 2.953890 9.960671 4.224030 14 C 4.643577 5.818271 2.463266 10.008190 5.715099 15 C 5.691043 6.889049 3.133103 10.287470 6.726721 16 C 4.971785 6.463470 1.301534 8.865648 6.189109 17 C 6.463500 8.097469 2.300813 7.744383 7.716001 18 C 5.740855 7.617404 1.376349 6.843740 7.045127 19 C 8.882421 11.095650 6.465063 1.159412 9.992818 20 C 6.220479 8.289008 2.455743 5.377785 7.515809 21 C 7.228980 9.254556 3.729604 4.819513 8.482181 22 C 7.971781 10.079792 4.867798 3.501346 9.180916 23 C 7.830744 10.036683 5.070828 2.586424 9.011688 24 C 6.910948 9.155652 4.228670 3.501574 8.108590 25 C 6.047334 8.245372 2.849238 4.820630 7.316290 26 C 3.621347 4.165713 4.409967 11.310399 4.258603 27 C 4.000756 4.543354 5.167454 11.524443 4.470009 28 C 4.963074 4.962411 6.510141 12.848783 5.124602 29 C 5.550466 5.068354 7.178637 13.908678 5.572895 30 C 5.280148 4.722949 6.658391 13.740028 5.398796 31 C 4.366462 4.258719 5.336322 12.503057 4.761960 32 H 2.094528 2.144695 6.882995 10.891816 1.077439 33 H 3.224364 2.146996 6.088912 12.467793 3.140531 34 H 3.497290 5.417275 1.961384 8.143441 4.744555 35 H 5.063407 5.866753 3.314892 10.914415 6.005920 36 H 7.351081 8.954548 3.340553 7.705683 8.581996 37 H 7.624801 9.511846 4.075894 5.620153 8.857947 38 H 8.841371 10.899472 5.825720 3.483152 10.018347 39 H 7.088675 9.347329 4.861800 3.484095 8.220988 40 H 5.505047 7.690716 2.492030 5.632001 6.768347 41 H 3.954478 4.918856 4.919465 10.749431 4.542452 42 H 6.461829 5.754178 8.247112 14.916534 6.338679 43 H 6.035410 5.191721 7.413516 14.629831 6.057270 44 H 3.283756 3.899730 3.763621 10.633743 4.107080 45 H 2.618422 4.195357 2.695661 8.930871 3.814476 46 H 5.622651 7.074710 2.924656 9.531983 6.711131 47 H 6.651958 7.841418 3.442856 10.486356 7.718236 48 H 5.879914 6.795552 4.132825 11.228185 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439245 1.547848 0.000000 14 C 4.696049 2.528897 1.560216 0.000000 15 C 5.866809 3.896902 2.549981 1.529058 0.000000 16 C 5.365700 2.892108 2.503813 1.499648 2.477763 17 C 7.054222 4.644523 4.772244 3.903890 4.682936 18 C 6.703041 4.263519 4.238405 3.656517 4.326024 19 C 10.730335 8.835942 8.881188 8.881436 9.192142 20 C 7.544406 5.242676 5.249831 4.912719 5.438205 21 C 8.531336 6.309979 6.508881 6.131036 6.725145 22 C 9.485428 7.381127 7.567855 7.321314 7.829432 23 C 9.563955 7.548609 7.585047 7.508325 7.869338 24 C 8.698300 6.686753 6.541406 6.558246 6.809071 25 C 7.652509 5.486586 5.287213 5.200081 5.508873 26 C 3.289628 2.527681 1.516853 2.516190 3.004268 27 C 4.022666 3.635846 2.525830 3.555055 3.567994 28 C 4.603180 4.771012 3.793503 4.696194 4.572108 29 C 4.614869 5.106156 4.334260 5.072569 5.081137 30 C 3.982041 4.384015 3.832055 4.406791 4.702410 31 C 3.266227 3.081928 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118989 6.635854 7.563642 33 H 1.077243 2.824374 3.702353 4.709077 5.898137 34 H 4.704617 2.636442 1.919520 2.479566 3.009425 35 H 4.634441 2.753588 2.157481 1.089609 2.153866 36 H 7.918848 5.584728 5.821990 4.936894 5.688609 37 H 8.707598 6.489501 6.815492 6.306816 7.009140 38 H 10.311755 8.253912 8.534820 8.253654 8.805304 39 H 9.001672 7.130979 6.870016 7.025362 7.144866 40 H 7.109997 4.979856 4.552415 4.566406 4.737591 41 H 4.531206 3.894718 2.722396 3.780377 3.654320 42 H 5.438253 6.153159 5.413612 6.115856 6.037389 43 H 4.437413 5.042184 4.676268 5.095382 5.453638 44 H 2.639256 1.086292 2.183254 2.663873 4.134555 45 H 3.272453 1.087350 2.157230 2.846455 4.213103 46 H 6.183637 4.175022 2.772077 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818369 4.236235 2.805409 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392372 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192014 5.722790 10.258271 6.734838 27 C 4.828129 7.187936 6.530316 10.534418 7.363127 28 C 6.071584 8.466927 7.874922 11.877299 8.739327 29 C 6.522918 8.911645 8.507867 12.898901 9.517925 30 C 5.829158 8.135076 7.910537 12.682323 9.047118 31 C 4.500093 6.782021 6.560215 11.426448 7.714710 32 H 7.059194 8.501327 7.732657 10.104564 8.038593 33 H 5.474150 7.182685 7.017642 11.440402 8.010778 34 H 2.470423 4.214252 3.203603 7.088303 3.802834 35 H 2.117630 4.259889 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598731 2.934293 37 H 4.825384 2.718489 2.721968 4.570563 2.155806 38 H 6.851479 5.050257 4.634624 2.667530 3.396653 39 H 6.157532 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677028 4.580286 2.144395 41 H 4.847978 7.102677 6.268747 9.801509 6.920584 42 H 7.580112 9.971406 9.579876 13.921222 10.586381 43 H 6.474587 8.684632 8.601608 13.555094 9.809001 44 H 3.044621 4.662566 4.599601 9.535406 5.744014 45 H 2.631754 3.929853 3.455192 7.854323 4.314516 46 H 2.745163 4.782409 4.140505 8.473166 5.014435 47 H 2.699092 4.526495 4.395808 9.382237 5.560880 48 H 3.427876 5.713613 5.374986 10.150585 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053896 8.999616 7.885093 6.674489 27 C 8.706690 9.619033 9.369457 8.139124 7.046832 28 C 10.083676 11.000519 10.733008 9.484332 8.412925 29 C 10.820419 11.834013 11.694287 10.505168 9.356467 30 C 10.279631 11.387081 11.407701 10.316552 9.085714 31 C 8.923640 10.050477 10.126513 9.085003 7.826022 32 H 8.965861 9.529535 9.243815 8.345739 7.704926 33 H 8.978218 10.028549 10.214729 9.380372 8.252621 34 H 5.149308 6.027679 5.844189 4.703423 3.517934 35 H 6.802466 8.064201 8.377844 7.511499 6.139667 36 H 2.909842 4.235141 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286480 9.087163 8.705454 7.418701 6.423833 42 H 11.894980 12.899914 12.734424 11.525897 10.396910 43 H 10.990495 12.148156 12.253543 11.212357 9.951683 44 H 6.707960 7.877696 8.206640 7.445505 6.197675 45 H 5.310474 6.355988 6.568115 5.796658 4.630886 46 H 6.362763 7.338498 7.212669 6.061766 4.842058 47 H 6.749227 7.894682 8.044752 7.085150 5.784570 48 H 7.780717 8.868351 8.852781 7.736764 6.467218 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138728 5.137740 5.713010 6.259784 6.255350 33 H 3.393798 4.307348 4.736979 4.448363 3.557898 34 H 3.181748 3.591564 4.973218 5.854985 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.235000 8.256617 9.528874 9.938513 9.113513 37 H 8.326255 9.154277 10.513632 11.135760 10.472775 38 H 10.034521 10.646487 12.028880 12.830314 12.335242 39 H 8.101093 8.172866 9.469762 10.584737 10.536164 40 H 5.845673 6.097732 7.445940 8.444763 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197630 5.176196 5.236976 4.263419 45 H 3.443758 4.433334 5.668851 6.124755 5.451767 46 H 3.360040 3.611741 4.716633 5.485260 5.324348 47 H 3.995959 4.611083 5.522630 5.913003 5.448146 48 H 2.664147 3.038893 3.795305 4.214920 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717726 0.000000 33 H 2.931961 4.152748 0.000000 34 H 4.416208 5.388159 5.246169 0.000000 35 H 2.804243 7.004615 4.399270 3.488799 0.000000 36 H 7.763654 9.348749 8.016770 5.250625 5.199769 37 H 9.098698 9.414701 9.050798 5.696864 6.828817 38 H 10.984092 10.350868 10.832938 7.057690 8.936625 39 H 9.377371 8.349987 9.752841 4.963944 8.038070 40 H 7.067284 7.169648 7.724671 2.691057 5.585015 41 H 3.358320 5.064676 5.006621 3.154342 4.414027 42 H 3.376735 6.943377 5.222130 6.904327 5.947150 43 H 2.129379 6.934078 3.785006 6.532446 4.530451 44 H 2.971940 5.153367 2.541332 3.533704 2.451201 45 H 4.131000 4.682239 3.705227 2.395405 3.255557 46 H 4.353274 7.438482 6.391913 2.552971 3.054030 47 H 4.500953 8.579705 6.691637 3.837361 2.508587 48 H 3.199572 7.595321 5.774883 3.652651 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263631 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844842 10.138314 7.348472 5.422736 42 H 10.993716 12.213764 13.900988 11.566754 9.466284 43 H 9.610310 11.099074 13.062639 11.485723 9.182437 44 H 5.522588 6.719453 8.685134 7.983101 5.777168 45 H 4.826483 5.503116 7.206580 6.318451 4.272203 46 H 5.800025 6.802180 8.358557 6.287363 3.970868 47 H 5.429664 6.936632 8.818348 7.499776 5.133107 48 H 6.718198 8.072417 9.857041 7.990554 5.625150 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715540 0.000000 45 H 4.478310 7.181639 6.118505 1.767090 0.000000 46 H 3.371528 6.436927 6.187927 4.651627 4.331892 47 H 4.720236 6.816447 6.074746 4.766730 4.906393 48 H 3.315823 5.104015 4.705296 4.427655 4.776960 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469500576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070980339 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000014 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= 0.000016 -0.000018 0.000019 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 995. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 203. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2040 1040. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000127 0.000005793 0.000002248 2 9 0.000002877 0.000004304 0.000002013 3 9 -0.000002731 -0.000002430 -0.000001278 4 8 -0.000001020 -0.000001296 -0.000000658 5 7 0.000004727 -0.000001263 0.000000083 6 7 0.000004591 -0.000003666 -0.000000786 7 7 0.000007475 -0.000003062 -0.000000279 8 7 -0.000001451 0.000001196 0.000000286 9 7 -0.000003628 -0.000007466 -0.000003309 10 6 0.000006237 -0.000004726 -0.000001066 11 6 0.000006403 -0.000001022 0.000000367 12 6 0.000003139 0.000000584 0.000000599 13 6 0.000000196 0.000000857 0.000000329 14 6 -0.000001118 0.000003148 0.000001113 15 6 -0.000003984 0.000003432 0.000000841 16 6 -0.000000905 0.000003152 0.000001165 17 6 -0.000000291 0.000003996 0.000001453 18 6 -0.000001094 0.000001760 0.000000551 19 6 -0.000003306 -0.000005836 -0.000002761 20 6 -0.000001633 -0.000000249 -0.000000310 21 6 -0.000000837 0.000000015 -0.000000072 22 6 -0.000001302 -0.000001929 -0.000000922 23 6 -0.000002663 -0.000003995 -0.000001834 24 6 -0.000003450 -0.000004223 -0.000001962 25 6 -0.000002897 -0.000002446 -0.000001281 26 6 0.000000155 0.000000822 0.000000374 27 6 -0.000001246 -0.000000873 -0.000000504 28 6 -0.000001402 -0.000000709 -0.000000434 29 6 -0.000000047 0.000001011 0.000000380 30 6 0.000001363 0.000002747 0.000001216 31 6 0.000001434 0.000002652 0.000001175 32 1 0.000006588 -0.000006704 -0.000001791 33 1 0.000006844 0.000000904 0.000001165 34 1 -0.000001377 -0.000001217 -0.000000640 35 1 -0.000000165 0.000004708 0.000001794 36 1 0.000000119 0.000004843 0.000001884 37 1 0.000000155 0.000001586 0.000000627 38 1 -0.000000791 -0.000001693 -0.000000767 39 1 -0.000004456 -0.000005840 -0.000002798 40 1 -0.000003521 -0.000002518 -0.000001403 41 1 -0.000002298 -0.000002264 -0.000001160 42 1 -0.000000187 0.000001047 0.000000392 43 1 0.000002422 0.000004154 0.000001901 44 1 0.000004092 0.000002375 0.000001435 45 1 0.000003144 0.000000031 0.000000389 46 1 -0.000005052 0.000001760 0.000000079 47 1 -0.000005005 0.000005049 0.000001329 48 1 -0.000004230 0.000003502 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000027 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -3.50D-11 DEPred=-1.68D-11 R= 2.08D+00 Trust test= 2.08D+00 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-2.50938417D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837618D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 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0.00000 0.00000 0.00000 0.00218 D84 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 -0.00000 -0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 -0.00000 0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 -0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 0.00000 0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 -0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000190 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-2.126187D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103200 6.706966 2 9 0 -1.697972 11.030854 3.033313 3 9 0 2.321146 9.169678 -0.074238 4 8 0 1.177310 8.315310 4.492344 5 7 0 1.079642 11.286671 4.980770 6 7 0 2.365443 11.070326 5.325516 7 7 0 2.158579 13.025057 4.211875 8 7 0 -0.480506 7.326298 6.511774 9 7 0 3.577040 4.014999 12.028592 10 6 0 2.968302 12.140092 4.844121 11 6 0 0.977257 12.448360 4.315564 12 6 0 0.046911 10.313806 5.240855 13 6 0 0.063482 9.133611 4.239505 14 6 0 -1.258128 8.319260 4.395882 15 6 0 -1.262498 7.089583 3.487096 16 6 0 -1.427896 7.895382 5.824325 17 6 0 -2.170521 7.374873 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525146 11.313070 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209361 6.270746 10.078595 22 6 0 0.686372 5.659838 10.934074 23 6 0 1.889803 5.153197 10.432557 24 6 0 2.181355 5.264825 9.070380 25 6 0 1.275695 5.875475 8.223213 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221335 9.171606 1.995012 28 6 0 1.317704 9.627939 0.693630 29 6 0 0.424064 10.533386 0.153380 30 6 0 -0.604302 11.000354 0.960179 31 6 0 -0.697944 10.542409 2.259039 32 1 0 4.028996 12.289445 4.960295 33 1 0 0.037493 12.824262 3.946789 34 1 0 0.991857 7.854071 5.328291 35 1 0 -2.085134 8.975079 4.125309 36 1 0 -2.727349 7.232247 8.982027 37 1 0 -1.127559 6.672543 10.482519 38 1 0 0.464502 5.577947 11.988015 39 1 0 3.110654 4.872279 8.683974 40 1 0 1.494884 5.956670 7.169169 41 1 0 1.937676 8.464724 2.381704 42 1 0 0.534553 10.864825 -0.868154 43 1 0 -1.328847 11.713570 0.596332 44 1 0 -0.907558 10.831523 5.209442 45 1 0 0.199134 9.921041 6.243299 46 1 0 -0.412076 6.452174 3.721668 47 1 0 -2.178026 6.518115 3.627611 48 1 0 -1.197665 7.387408 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382595 3.401937 5.619260 3.012820 0.000000 6 N 6.201960 4.665522 5.724663 3.113832 1.348680 7 N 7.487689 4.498761 5.767247 4.819053 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523559 9 N 9.328374 12.568334 13.214631 9.002578 10.430052 10 C 7.364370 5.126749 5.782077 4.237966 2.077026 11 C 6.297011 3.287909 5.641467 4.141663 1.342573 12 C 3.966832 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752979 3.991137 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301183 17 C 1.711870 6.243465 9.474303 4.990838 5.951744 18 C 2.538386 6.275026 8.760667 4.097471 5.467120 19 C 8.171588 11.458500 12.308210 7.974237 9.425901 20 C 3.975442 7.546963 9.488465 4.771022 6.242615 21 C 4.688198 8.631952 10.857591 6.108135 7.266970 22 C 6.059624 9.846570 11.669379 6.984873 8.201082 23 C 6.749036 10.107809 11.256594 6.767034 8.246081 24 C 6.283987 9.205566 9.944418 5.592136 7.362154 25 C 4.971895 7.896562 8.988461 4.458908 6.311332 26 C 5.204108 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740921 3.611721 2.347430 4.930908 4.929596 30 C 6.833824 2.344127 3.602726 4.781191 4.368386 31 C 5.531203 1.355778 4.055056 3.669359 3.334900 32 H 8.283855 6.172154 6.164107 4.913741 3.115231 33 H 6.208947 2.657554 5.894040 4.682676 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359780 6.090104 3.348664 4.011369 36 H 2.442369 7.132757 10.547837 6.047863 6.851393 37 H 4.410474 8.649331 11.383073 6.625202 7.512067 38 H 6.753045 10.705007 12.721855 8.011638 9.059217 39 H 7.106785 9.642661 9.787606 5.758650 7.680049 40 H 4.915172 7.283336 7.966999 3.581820 5.776714 41 H 6.501282 4.497505 2.583729 2.248395 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889396 43 H 7.269887 2.557583 4.499277 5.745250 5.020594 44 H 3.696815 2.323795 6.411203 3.345480 2.051443 45 H 3.624936 3.890335 6.706619 2.569250 2.057722 46 H 4.223802 4.805379 5.409642 2.567365 5.213724 47 H 3.538347 4.576948 6.401330 3.903326 5.931490 48 H 4.648439 3.724851 4.678738 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688061 0.000000 9 N 9.806979 12.012254 7.606817 0.000000 10 C 1.318931 1.355931 6.152069 10.862979 0.000000 11 C 2.201372 1.318656 5.760549 11.720548 2.082946 12 C 2.440303 3.587315 3.289165 9.910103 3.468032 13 C 3.198329 4.419677 2.953897 9.960680 4.224034 14 C 4.643582 5.818271 2.463264 10.008185 5.715102 15 C 5.691051 6.889045 3.133085 10.287437 6.726726 16 C 4.971771 6.463464 1.301534 8.865646 6.189097 17 C 6.463447 8.097441 2.300813 7.744383 7.715953 18 C 5.740827 7.617395 1.376349 6.843739 7.045102 19 C 8.882425 11.095671 6.465061 1.159412 9.992822 20 C 6.220461 8.289009 2.455742 5.377784 7.515792 21 C 7.228925 9.254527 3.729602 4.819513 8.482128 22 C 7.971737 10.079773 4.867796 3.501345 9.180873 23 C 7.830742 10.036698 5.070826 2.586424 9.011686 24 C 6.910987 9.155698 4.228669 3.501574 8.108628 25 C 6.047370 8.245414 2.849238 4.820629 7.316325 26 C 3.621381 4.165713 4.409970 11.310404 4.258627 27 C 4.000798 4.543347 5.167452 11.524438 4.470037 28 C 4.963124 4.962411 6.510139 12.848776 5.124642 29 C 5.550518 5.068368 7.178637 13.908677 5.572944 30 C 5.280194 4.722972 6.658395 13.740035 5.398843 31 C 4.366499 4.258736 5.336328 12.503068 4.761995 32 H 2.094528 2.144695 6.882989 10.891811 1.077439 33 H 3.224364 2.146997 6.088930 12.467840 3.140531 34 H 3.497291 5.417262 1.961384 8.143443 4.744548 35 H 5.063417 5.866764 3.314894 10.914416 6.005932 36 H 7.351017 8.954512 3.340553 7.705683 8.581937 37 H 7.624712 9.511788 4.075891 5.620153 8.857861 38 H 8.841307 10.899436 5.825718 3.483151 10.018283 39 H 7.088750 9.347401 4.861800 3.484094 8.221061 40 H 5.505126 7.690786 2.492031 5.632002 6.768421 41 H 3.954514 4.918838 4.919461 10.749419 4.542468 42 H 6.461883 5.754195 8.247112 14.916531 6.338732 43 H 6.035456 5.191752 7.413521 14.629843 6.057320 44 H 3.283753 3.899735 3.763648 10.633787 4.107080 45 H 2.618411 4.195358 2.695678 8.930912 3.814470 46 H 5.622657 7.074699 2.924631 9.531938 6.711130 47 H 6.651964 7.841417 3.442837 10.486317 7.718240 48 H 5.879931 6.795549 4.132809 11.228149 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054205 4.644502 4.772234 3.903890 4.682944 18 C 6.703042 4.263521 4.238404 3.656516 4.326017 19 C 10.730367 8.835973 8.881196 8.881431 9.192111 20 C 7.544418 5.242690 5.249834 4.912717 5.438188 21 C 8.531325 6.309972 6.508872 6.131032 6.725137 22 C 9.485427 7.381130 7.567850 7.321309 7.829416 23 C 9.563982 7.548636 7.585054 7.508321 7.869310 24 C 8.698350 6.686802 6.541425 6.558243 6.809033 25 C 7.652555 5.486634 5.287233 5.200078 5.508838 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022643 3.635847 2.525830 3.555054 3.567991 28 C 4.603160 4.771014 3.793503 4.696192 4.572106 29 C 4.614859 5.106159 4.334260 5.072568 5.081135 30 C 3.982042 4.384018 3.832055 4.406792 4.702410 31 C 3.266227 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702331 4.709072 5.898122 34 H 4.704607 2.636449 1.919521 2.479561 3.009412 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918826 5.584702 5.821978 4.936895 5.688621 37 H 8.707562 6.489470 6.815472 6.306812 7.009142 38 H 10.311740 8.253903 8.534809 8.253650 8.805294 39 H 9.001744 7.131045 6.870044 7.025359 7.144819 40 H 7.110066 4.979925 4.552450 4.566403 4.737543 41 H 4.531178 3.894719 2.722396 3.780375 3.654315 42 H 5.438244 6.153162 5.413612 6.115855 6.037387 43 H 4.437423 5.042187 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183624 4.175021 2.772078 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258275 6.734839 27 C 4.828127 7.187929 6.530311 10.534412 7.363123 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522917 8.911640 8.507865 12.898900 9.517924 30 C 5.829157 8.135071 7.910537 12.682329 9.047121 31 C 4.500093 6.782015 6.560216 11.426458 7.714714 32 H 7.059180 8.501270 7.732623 10.104555 8.038565 33 H 5.474154 7.182686 7.017656 11.440445 8.010803 34 H 2.470417 4.214241 3.203596 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268740 9.801498 6.920576 42 H 7.580110 9.971402 9.579873 13.921219 10.586378 43 H 6.474587 8.684628 8.601610 13.555105 9.809006 44 H 3.044628 4.662558 4.599615 9.535447 5.744040 45 H 2.631741 3.929818 3.455189 7.854361 4.314532 46 H 2.745161 4.782413 4.140491 8.473123 5.014409 47 H 2.699095 4.526514 4.395803 9.382201 5.560863 48 H 3.427876 5.713622 5.374978 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015541 9.053889 8.999619 7.885106 6.674503 27 C 8.706676 9.619020 9.369452 8.139128 7.046838 28 C 10.083662 11.000505 10.733001 9.484334 8.412929 29 C 10.820408 11.834004 11.694286 10.505175 9.356475 30 C 10.279625 11.387078 11.407706 10.316566 9.085727 31 C 8.923636 10.050476 10.126521 9.085021 7.826039 32 H 8.965792 9.529474 9.243800 8.345770 7.704954 33 H 8.978227 10.028568 10.214767 9.380427 8.252671 34 H 5.149294 6.027668 5.844190 4.703437 3.517950 35 H 6.802468 8.064202 8.377845 7.511500 6.139669 36 H 2.909847 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286462 9.087144 8.705443 7.418701 6.423835 42 H 11.894969 12.899905 12.734421 11.525902 10.396916 43 H 10.990492 12.148157 12.253552 11.212374 9.951699 44 H 6.707968 7.877713 8.206678 7.445560 6.197728 45 H 5.310464 6.355992 6.568149 5.796718 4.630945 46 H 6.362746 7.338473 7.212629 6.061716 4.842010 47 H 6.749225 7.894671 8.044721 7.085102 5.784525 48 H 7.780707 8.868334 8.852751 7.736726 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437821 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138760 5.137781 5.713068 6.259850 6.255409 33 H 3.393760 4.307297 4.736925 4.448315 3.557862 34 H 3.181747 3.591561 4.973215 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234991 8.256609 9.528867 9.938508 9.113507 37 H 8.326236 9.154256 10.513611 11.135743 10.472760 38 H 10.034508 10.646469 12.028862 12.830300 12.335235 39 H 8.101115 8.172879 9.469771 10.584750 10.536186 40 H 5.845699 6.097750 7.445953 8.444779 8.270242 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717769 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388153 5.246156 0.000000 35 H 2.804243 7.004629 4.399276 3.488796 0.000000 36 H 7.763647 9.348678 8.016770 5.250613 5.199771 37 H 9.098684 9.414596 9.050787 5.696840 6.828817 38 H 10.984085 10.350782 10.832946 7.057674 8.936627 39 H 9.377397 8.350060 9.752911 4.963969 8.038072 40 H 7.067310 7.169721 7.724736 2.691096 5.585017 41 H 3.358320 5.064706 5.006571 3.154338 4.414026 42 H 3.376735 6.943450 5.222082 6.904325 5.947148 43 H 2.129379 6.934140 3.784982 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533713 2.451207 45 H 4.131001 4.682230 3.705236 2.395415 3.255551 46 H 4.353277 7.438485 6.391893 2.552955 3.054030 47 H 4.500953 8.579711 6.691628 3.837349 2.508586 48 H 3.199574 7.595338 5.774861 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844817 10.138291 7.348479 5.422751 42 H 10.993712 12.213747 13.900974 11.566765 9.466298 43 H 9.610304 11.099062 13.062634 11.485747 9.182459 44 H 5.522574 6.719439 8.685141 7.983170 5.777236 45 H 4.826442 5.503076 7.206570 6.318532 4.272288 46 H 5.800033 6.802175 8.358538 6.287303 3.970804 47 H 5.429688 6.936648 8.818346 7.499715 5.133043 48 H 6.718211 8.072417 9.857028 7.990507 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651632 4.331886 47 H 4.720231 6.816442 6.074744 4.766736 4.906386 48 H 3.315814 5.104012 4.705298 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6467915721 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069395520 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000019 0.000016 -0.000017 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1212 314. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000008 0.000005687 0.000002249 2 9 0.000002869 0.000004296 0.000002053 3 9 -0.000002832 -0.000002386 -0.000001194 4 8 -0.000001001 -0.000001313 -0.000000676 5 7 0.000004937 -0.000001161 0.000000207 6 7 0.000004796 -0.000003840 -0.000001053 7 7 0.000007260 -0.000003100 -0.000000201 8 7 -0.000001391 0.000001242 0.000000492 9 7 -0.000003612 -0.000007455 -0.000003290 10 6 0.000006113 -0.000004807 -0.000000978 11 6 0.000006459 -0.000000747 0.000000246 12 6 0.000003082 0.000000580 0.000000619 13 6 0.000000310 0.000000534 0.000000413 14 6 -0.000001138 0.000003275 0.000001025 15 6 -0.000004057 0.000003343 0.000000808 16 6 -0.000000847 0.000003081 0.000001196 17 6 -0.000000262 0.000003997 0.000001487 18 6 -0.000001059 0.000001777 0.000000357 19 6 -0.000003343 -0.000005826 -0.000002785 20 6 -0.000001620 -0.000000252 -0.000000299 21 6 -0.000000917 -0.000000030 -0.000000134 22 6 -0.000001353 -0.000001910 -0.000000907 23 6 -0.000002545 -0.000004050 -0.000001838 24 6 -0.000003443 -0.000004206 -0.000001959 25 6 -0.000002929 -0.000002327 -0.000001270 26 6 0.000000204 0.000000842 0.000000433 27 6 -0.000001113 -0.000000919 -0.000000631 28 6 -0.000001304 -0.000000763 -0.000000490 29 6 -0.000000077 0.000001011 0.000000441 30 6 0.000001456 0.000002750 0.000001077 31 6 0.000001227 0.000002824 0.000001137 32 1 0.000006594 -0.000006698 -0.000001788 33 1 0.000006842 0.000000887 0.000001204 34 1 -0.000001329 -0.000001195 -0.000000586 35 1 -0.000000181 0.000004810 0.000001806 36 1 0.000000121 0.000004868 0.000001871 37 1 0.000000157 0.000001531 0.000000620 38 1 -0.000000814 -0.000001724 -0.000000744 39 1 -0.000004445 -0.000005809 -0.000002800 40 1 -0.000003510 -0.000002505 -0.000001388 41 1 -0.000002319 -0.000002269 -0.000001137 42 1 -0.000000193 0.000001055 0.000000406 43 1 0.000002439 0.000004148 0.000001929 44 1 0.000003955 0.000002367 0.000001373 45 1 0.000003129 0.000000048 0.000000471 46 1 -0.000005042 0.000001768 0.000000080 47 1 -0.000005014 0.000005046 0.000001340 48 1 -0.000004248 0.000003530 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007455 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000061 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= 4.09D-12 DEPred=-2.13D-11 R=-1.92D-01 Trust test=-1.92D-01 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-7.82146085D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42327 0.57673 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002357 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 -0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 -0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 -0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 -0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 0.00000 -0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 -0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 -0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 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0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 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 0.000024 0.000004 NO Predicted change in Energy=-2.907600D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103177 6.706957 2 9 0 -1.697962 11.030864 3.033327 3 9 0 2.321133 9.169677 -0.074247 4 8 0 1.177307 8.315294 4.492334 5 7 0 1.079656 11.286659 4.980766 6 7 0 2.365463 11.070303 5.325483 7 7 0 2.158586 13.025052 4.211875 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577044 4.015032 12.028609 10 6 0 2.968317 12.140073 4.844092 11 6 0 0.977263 12.448358 4.315579 12 6 0 0.046926 10.313795 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258131 8.319261 4.395882 15 6 0 -1.262513 7.089588 3.487091 16 6 0 -1.427899 7.895379 5.824323 17 6 0 -2.170531 7.374851 8.072289 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820725 4.525171 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209379 6.270721 10.078592 22 6 0 0.686356 5.659822 10.934074 23 6 0 1.889804 5.153213 10.432566 24 6 0 2.181371 5.264865 9.070394 25 6 0 1.275709 5.875507 8.223224 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995006 28 6 0 1.317697 9.627941 0.693627 29 6 0 0.424061 10.533396 0.153384 30 6 0 -0.604299 11.000367 0.960189 31 6 0 -0.697940 10.542416 2.259047 32 1 0 4.029014 12.289420 4.960247 33 1 0 0.037494 12.824270 3.946828 34 1 0 0.991857 7.854058 5.328285 35 1 0 -2.085134 8.975086 4.125314 36 1 0 -2.727362 7.232217 8.982015 37 1 0 -1.127591 6.672492 10.482508 38 1 0 0.464473 5.577912 11.988011 39 1 0 3.110684 4.872344 8.683995 40 1 0 1.494911 5.956720 7.169184 41 1 0 1.937666 8.464713 2.381692 42 1 0 0.534549 10.864839 -0.868149 43 1 0 -1.328840 11.713591 0.596348 44 1 0 -0.907543 10.831516 5.209454 45 1 0 0.199156 9.921027 6.243299 46 1 0 -0.412093 6.452172 3.721657 47 1 0 -2.178044 6.518125 3.627607 48 1 0 -1.197682 7.387417 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382618 3.401928 5.619256 3.012825 0.000000 6 N 6.201990 4.665507 5.724634 3.113829 1.348680 7 N 7.487709 4.498747 5.767251 4.819065 2.185702 8 N 2.551101 5.225475 7.390731 2.793671 4.523553 9 N 9.328374 12.568321 13.214643 9.002579 10.430033 10 C 7.364397 5.126732 5.782055 4.237970 2.077026 11 C 6.297027 3.287900 5.641481 4.141676 1.342573 12 C 3.966853 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752966 3.991137 5.463736 2.909569 5.033113 16 C 1.731166 4.206407 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474307 4.990844 5.951762 18 C 2.538386 6.275022 8.760671 4.097475 5.467124 19 C 8.171589 11.458488 12.308222 7.974239 9.425884 20 C 3.975443 7.546956 9.488472 4.771025 6.242611 21 C 4.688197 8.631952 10.857604 6.108146 7.266985 22 C 6.059623 9.846567 11.669392 6.984883 8.201089 23 C 6.749036 10.107799 11.256605 6.767035 8.246067 24 C 6.283988 9.205550 9.944423 5.592128 7.362122 25 C 4.971897 7.896547 8.988464 4.458899 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869889 27 C 6.352221 3.613479 2.343369 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740923 3.611721 2.347430 4.930907 4.929587 30 C 6.833828 2.344127 3.602726 4.781191 4.368376 31 C 5.531209 1.355778 4.055056 3.669359 3.334891 32 H 8.283886 6.172134 6.164072 4.913742 3.115231 33 H 6.208955 2.657555 5.894073 4.682693 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047870 6.851415 37 H 4.410472 8.649337 11.383089 6.625220 7.512100 38 H 6.753044 10.705007 12.721872 8.011652 9.059234 39 H 7.106787 9.642639 9.787608 5.758635 7.680001 40 H 4.915175 7.283316 7.966996 3.581797 5.776666 41 H 6.501285 4.497506 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970603 5.889387 43 H 7.269891 2.557584 4.499277 5.745251 5.020583 44 H 3.696831 2.323797 6.411206 3.345480 2.051442 45 H 3.624966 3.890336 6.706616 2.569249 2.057723 46 H 4.223790 4.805379 5.409643 2.567364 5.213725 47 H 3.538326 4.576949 6.401331 3.903325 5.931489 48 H 4.648427 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688057 0.000000 9 N 9.806971 12.012236 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862971 0.000000 11 C 2.201372 1.318656 5.760542 11.720524 2.082946 12 C 2.440303 3.587315 3.289155 9.910082 3.468032 13 C 3.198321 4.419681 2.953894 9.960675 4.224031 14 C 4.643579 5.818271 2.463265 10.008188 5.715100 15 C 5.691045 6.889047 3.133095 10.287455 6.726722 16 C 4.971778 6.463467 1.301534 8.865647 6.189104 17 C 6.463478 8.097457 2.300813 7.744383 7.715981 18 C 5.740843 7.617400 1.376349 6.843739 7.045116 19 C 8.882420 11.095655 6.465062 1.159412 9.992816 20 C 6.220471 8.289007 2.455742 5.377784 7.515801 21 C 7.228958 9.254545 3.729603 4.819513 8.482160 22 C 7.971763 10.079784 4.867797 3.501345 9.180899 23 C 7.830741 10.036687 5.070827 2.586423 9.011684 24 C 6.910960 9.155667 4.228669 3.501574 8.108601 25 C 6.047345 8.245386 2.849238 4.820629 7.316300 26 C 3.621361 4.165713 4.409969 11.310402 4.258612 27 C 4.000773 4.543351 5.167454 11.524443 4.470021 28 C 4.963095 4.962412 6.510141 12.848783 5.124619 29 C 5.550488 5.068360 7.178638 13.908679 5.572916 30 C 5.280167 4.722959 6.658393 13.740031 5.398816 31 C 4.366477 4.258727 5.336325 12.503062 4.761975 32 H 2.094528 2.144695 6.882992 10.891810 1.077439 33 H 3.224365 2.146997 6.088920 12.467810 3.140531 34 H 3.497289 5.417269 1.961385 8.143443 4.744551 35 H 5.063413 5.866759 3.314893 10.914416 6.005926 36 H 7.351054 8.954533 3.340553 7.705683 8.581971 37 H 7.624768 9.511825 4.075893 5.620153 8.857915 38 H 8.841346 10.899459 5.825719 3.483151 10.018322 39 H 7.088699 9.347352 4.861800 3.484095 8.221011 40 H 5.505073 7.690739 2.492030 5.632001 6.768371 41 H 3.954493 4.918848 4.919464 10.749429 4.542459 42 H 6.461852 5.754186 8.247113 14.916534 6.338702 43 H 6.035430 5.191734 7.413519 14.629836 6.057291 44 H 3.283755 3.899732 3.763632 10.633759 4.107080 45 H 2.618417 4.195357 2.695667 8.930885 3.814473 46 H 5.622651 7.074705 2.924644 9.531963 6.711129 47 H 6.651959 7.841417 3.442848 10.486341 7.718236 48 H 5.879919 6.795550 4.132817 11.228169 6.761122 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054215 4.644514 4.772240 3.903889 4.682939 18 C 6.703041 4.263520 4.238405 3.656516 4.326020 19 C 10.730346 8.835953 8.881192 8.881434 9.192129 20 C 7.544410 5.242681 5.249833 4.912718 5.438197 21 C 8.531332 6.309977 6.508878 6.131035 6.725141 22 C 9.485428 7.381129 7.567854 7.321312 7.829424 23 C 9.563964 7.548619 7.585050 7.508323 7.869326 24 C 8.698317 6.686771 6.541413 6.558245 6.809055 25 C 7.652525 5.486604 5.287222 5.200080 5.508858 26 C 3.289622 2.527682 1.516853 2.516190 3.004268 27 C 4.022656 3.635847 2.525830 3.555054 3.567992 28 C 4.603171 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106158 4.334260 5.072569 5.081137 30 C 3.982041 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118992 6.635855 7.563644 33 H 1.077243 2.824374 3.702344 4.709076 5.898132 34 H 4.704612 2.636445 1.919520 2.479563 3.009417 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918839 5.584716 5.821985 4.936894 5.688614 37 H 8.707586 6.489490 6.815485 6.306815 7.009140 38 H 10.311750 8.253909 8.534817 8.253653 8.805299 39 H 9.001696 7.131003 6.870027 7.025361 7.144847 40 H 7.110021 4.979881 4.552428 4.566404 4.737572 41 H 4.531194 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153160 5.413612 6.115855 6.037389 43 H 4.437417 5.042185 4.676268 5.095383 5.453641 44 H 2.639259 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846452 4.213100 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818364 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530314 10.534418 7.363127 28 C 6.071583 8.466924 7.874921 11.877299 8.739326 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135073 7.910538 12.682326 9.047120 31 C 4.500094 6.782018 6.560215 11.426453 7.714712 32 H 7.059188 8.501303 7.732642 10.104557 8.038580 33 H 5.474152 7.182685 7.017648 11.440417 8.010788 34 H 2.470421 4.214249 3.203601 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801507 6.920582 42 H 7.580111 9.971404 9.579875 13.921222 10.586380 43 H 6.474588 8.684630 8.601609 13.555099 9.809003 44 H 3.044624 4.662562 4.599607 9.535421 5.744024 45 H 2.631748 3.929838 3.455190 7.854337 4.314522 46 H 2.745161 4.782409 4.140497 8.473146 5.014422 47 H 2.699094 4.526503 4.395806 9.382223 5.560873 48 H 3.427876 5.713616 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885099 6.674495 27 C 8.706686 9.619030 9.369457 8.139127 7.046835 28 C 10.083672 11.000515 10.733007 9.484334 8.412928 29 C 10.820416 11.834011 11.694288 10.505172 9.356471 30 C 10.279630 11.387081 11.407704 10.316559 9.085720 31 C 8.923639 10.050477 10.126517 9.085011 7.826029 32 H 8.965834 9.529510 9.243806 8.345746 7.704933 33 H 8.978222 10.028557 10.214743 9.380392 8.252639 34 H 5.149305 6.027677 5.844191 4.703430 3.517941 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705452 7.418703 6.423836 42 H 11.894977 12.899912 12.734424 11.525900 10.396914 43 H 10.990494 12.148157 12.253547 11.212364 9.951690 44 H 6.707963 7.877703 8.206654 7.445525 6.197695 45 H 5.310471 6.355990 6.568128 5.796679 4.630907 46 H 6.362754 7.338486 7.212651 6.061745 4.842037 47 H 6.749226 7.894677 8.044740 7.085132 5.784553 48 H 7.780712 8.868342 8.852768 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138741 5.137757 5.713034 6.259812 6.255374 33 H 3.393782 4.307327 4.736957 4.448343 3.557883 34 H 3.181747 3.591563 4.973217 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234996 8.256614 9.528871 9.938510 9.113510 37 H 8.326249 9.154271 10.513625 11.135754 10.472770 38 H 10.034517 10.646482 12.028875 12.830310 12.335240 39 H 8.101102 8.172873 9.469767 10.584743 10.536173 40 H 5.845684 6.097740 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451768 46 H 3.360043 3.611743 4.716635 5.485264 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717744 0.000000 33 H 2.931948 4.152748 0.000000 34 H 4.416208 5.388155 5.246164 0.000000 35 H 2.804243 7.004622 4.399275 3.488798 0.000000 36 H 7.763651 9.348719 8.016770 5.250621 5.199769 37 H 9.098694 9.414661 9.050796 5.696857 6.828818 38 H 10.984090 10.350834 10.832942 7.057686 8.936626 39 H 9.377382 8.350009 9.752865 4.963954 8.038071 40 H 7.067295 7.169671 7.724694 2.691072 5.585016 41 H 3.358320 5.064688 5.006600 3.154340 4.414025 42 H 3.376735 6.943408 5.222110 6.904326 5.947148 43 H 2.129379 6.934104 3.784996 6.532446 4.530451 44 H 2.971938 5.153367 2.541337 3.533708 2.451206 45 H 4.131001 4.682235 3.705231 2.395409 3.255556 46 H 4.353278 7.438481 6.391906 2.552961 3.054030 47 H 4.500954 8.579706 6.691635 3.837354 2.508586 48 H 3.199575 7.595325 5.774875 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138307 7.348476 5.422743 42 H 10.993714 12.213759 13.900984 11.566759 9.466291 43 H 9.610307 11.099070 13.062638 11.485733 9.182446 44 H 5.522582 6.719449 8.685137 7.983126 5.777193 45 H 4.826466 5.503102 7.206577 6.318480 4.272233 46 H 5.800026 6.802175 8.358547 6.287338 3.970841 47 H 5.429674 6.936638 8.818347 7.499753 5.133083 48 H 6.718204 8.072416 9.857034 7.990534 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246439 4.715538 0.000000 45 H 4.478312 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436931 6.187932 4.651630 4.331888 47 H 4.720231 6.816444 6.074746 4.766734 4.906390 48 H 3.315814 5.104014 4.705301 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468968422 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070448193 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 -0.000010 0.000011 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2147. Iteration 1 A*A^-1 deviation from orthogonality is 4.77D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2147. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000190 0.000005681 0.000002184 2 9 0.000002929 0.000004277 0.000001989 3 9 -0.000002702 -0.000002433 -0.000001300 4 8 -0.000001100 -0.000001323 -0.000000619 5 7 0.000004647 -0.000001330 0.000000105 6 7 0.000004500 -0.000003684 -0.000000850 7 7 0.000007491 -0.000003087 -0.000000312 8 7 -0.000001496 0.000001312 0.000000214 9 7 -0.000003605 -0.000007487 -0.000003287 10 6 0.000006276 -0.000004612 -0.000001101 11 6 0.000006456 -0.000001020 0.000000483 12 6 0.000003186 0.000000593 0.000000596 13 6 0.000000208 0.000000886 0.000000257 14 6 -0.000001126 0.000003203 0.000001126 15 6 -0.000004049 0.000003363 0.000000794 16 6 -0.000000931 0.000003176 0.000001026 17 6 -0.000000244 0.000004040 0.000001568 18 6 -0.000001137 0.000001670 0.000000622 19 6 -0.000003306 -0.000005827 -0.000002761 20 6 -0.000001642 -0.000000231 -0.000000318 21 6 -0.000000842 -0.000000045 -0.000000072 22 6 -0.000001320 -0.000001896 -0.000000906 23 6 -0.000002676 -0.000003998 -0.000001815 24 6 -0.000003450 -0.000004242 -0.000001989 25 6 -0.000002907 -0.000002369 -0.000001268 26 6 0.000000096 0.000000908 0.000000306 27 6 -0.000001368 -0.000000808 -0.000000397 28 6 -0.000001372 -0.000000730 -0.000000454 29 6 -0.000000078 0.000001039 0.000000376 30 6 0.000001336 0.000002724 0.000001310 31 6 0.000001572 0.000002493 0.000001210 32 1 0.000006575 -0.000006699 -0.000001767 33 1 0.000006860 0.000000884 0.000001170 34 1 -0.000001295 -0.000001207 -0.000000614 35 1 -0.000000094 0.000004722 0.000001842 36 1 0.000000125 0.000004852 0.000001900 37 1 0.000000152 0.000001591 0.000000622 38 1 -0.000000787 -0.000001690 -0.000000782 39 1 -0.000004454 -0.000005852 -0.000002807 40 1 -0.000003525 -0.000002530 -0.000001426 41 1 -0.000002279 -0.000002270 -0.000001155 42 1 -0.000000182 0.000001056 0.000000373 43 1 0.000002414 0.000004169 0.000001885 44 1 0.000004130 0.000002331 0.000001416 45 1 0.000003132 0.000000094 0.000000382 46 1 -0.000005074 0.000001768 0.000000057 47 1 -0.000004996 0.000005045 0.000001331 48 1 -0.000004241 0.000003493 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007491 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000193 RMS 0.000000036 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -9.09D-13 DEPred=-2.91D-11 R= 3.13D-02 Trust test= 3.13D-02 RLast= 7.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-2.36909002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000157 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.156836D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103204 6.706967 2 9 0 -1.697974 11.030851 3.033310 3 9 0 2.321150 9.169680 -0.074235 4 8 0 1.177310 8.315312 4.492345 5 7 0 1.079639 11.286672 4.980771 6 7 0 2.365439 11.070330 5.325520 7 7 0 2.158576 13.025059 4.211876 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577039 4.014994 12.028588 10 6 0 2.968298 12.140096 4.844126 11 6 0 0.977254 12.448360 4.315563 12 6 0 0.046909 10.313806 5.240854 13 6 0 0.063482 9.133612 4.239506 14 6 0 -1.258128 8.319259 4.395881 15 6 0 -1.262496 7.089581 3.487096 16 6 0 -1.427896 7.895382 5.824324 17 6 0 -2.170519 7.374878 8.072299 18 6 0 -0.877200 7.027847 7.795478 19 6 0 2.820722 4.525142 11.313067 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209356 6.270754 10.078597 22 6 0 0.686377 5.659844 10.934075 23 6 0 1.889803 5.153194 10.432555 24 6 0 2.181350 5.264814 9.070376 25 6 0 1.275691 5.875466 8.223210 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221337 9.171607 1.995013 28 6 0 1.317707 9.627940 0.693632 29 6 0 0.424065 10.533385 0.153379 30 6 0 -0.604302 11.000352 0.960177 31 6 0 -0.697945 10.542407 2.259038 32 1 0 4.028992 12.289451 4.960303 33 1 0 0.037491 12.824261 3.946786 34 1 0 0.991857 7.854072 5.328293 35 1 0 -2.085135 8.975077 4.125307 36 1 0 -2.727346 7.232254 8.982029 37 1 0 -1.127550 6.672558 10.482522 38 1 0 0.464510 5.577960 11.988016 39 1 0 3.110646 4.872261 8.683968 40 1 0 1.494876 5.956655 7.169165 41 1 0 1.937679 8.464726 2.381706 42 1 0 0.534556 10.864823 -0.868154 43 1 0 -1.328847 11.713567 0.596329 44 1 0 -0.907561 10.831523 5.209440 45 1 0 0.199131 9.921042 6.243299 46 1 0 -0.412074 6.452173 3.721669 47 1 0 -2.178024 6.518113 3.627610 48 1 0 -1.197662 7.387406 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382591 3.401938 5.619260 3.012819 0.000000 6 N 6.201955 4.665524 5.724665 3.113833 1.348680 7 N 7.487685 4.498762 5.767247 4.819052 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523560 9 N 9.328373 12.568335 13.214627 9.002577 10.430055 10 C 7.364365 5.126751 5.782079 4.237967 2.077026 11 C 6.297007 3.287910 5.641465 4.141662 1.342573 12 C 3.966828 2.903794 5.893333 2.414964 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752982 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301182 17 C 1.711870 6.243464 9.474303 4.990836 5.951740 18 C 2.538386 6.275025 8.760666 4.097470 5.467118 19 C 8.171588 11.458501 12.308207 7.974236 9.425903 20 C 3.975442 7.546963 9.488463 4.771020 6.242614 21 C 4.688198 8.631950 10.857588 6.108131 7.266965 22 C 6.059624 9.846569 11.669375 6.984869 8.201078 23 C 6.749036 10.107810 11.256591 6.767032 8.246082 24 C 6.283986 9.205569 9.944417 5.592137 7.362161 25 C 4.971895 7.896565 8.988460 4.458910 6.311339 26 C 5.204107 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603003 29 C 7.740920 3.611721 2.347430 4.930907 4.929597 30 C 6.833823 2.344127 3.602726 4.781191 4.368387 31 C 5.531202 1.355778 4.055055 3.669359 3.334901 32 H 8.283850 6.172156 6.164111 4.913741 3.115231 33 H 6.208944 2.657554 5.894037 4.682674 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011370 36 H 2.442369 7.132756 10.547837 6.047861 6.851388 37 H 4.410474 8.649326 11.383069 6.625197 7.512057 38 H 6.753045 10.705005 12.721850 8.011633 9.059209 39 H 7.106784 9.642665 9.787606 5.758653 7.680060 40 H 4.915170 7.283341 7.967001 3.581826 5.776727 41 H 6.501282 4.497505 2.583729 2.248395 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889397 43 H 7.269886 2.557583 4.499277 5.745250 5.020595 44 H 3.696810 2.323795 6.411203 3.345480 2.051443 45 H 3.624931 3.890335 6.706620 2.569250 2.057721 46 H 4.223804 4.805379 5.409644 2.567367 5.213725 47 H 3.538351 4.576947 6.401331 3.903327 5.931490 48 H 4.648441 3.724850 4.678738 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688062 0.000000 9 N 9.806980 12.012256 7.606816 0.000000 10 C 1.318931 1.355931 6.152070 10.862981 0.000000 11 C 2.201372 1.318656 5.760550 11.720551 2.082946 12 C 2.440303 3.587315 3.289166 9.910105 3.468032 13 C 3.198330 4.419677 2.953897 9.960680 4.224035 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691053 6.889045 3.133084 10.287433 6.726727 16 C 4.971770 6.463464 1.301534 8.865646 6.189097 17 C 6.463441 8.097436 2.300813 7.744383 7.715948 18 C 5.740824 7.617394 1.376349 6.843739 7.045099 19 C 8.882426 11.095672 6.465060 1.159412 9.992823 20 C 6.220459 8.289008 2.455742 5.377784 7.515791 21 C 7.228917 9.254520 3.729601 4.819513 8.482120 22 C 7.971730 10.079767 4.867796 3.501345 9.180866 23 C 7.830743 10.036700 5.070826 2.586423 9.011686 24 C 6.910995 9.155705 4.228669 3.501574 8.108636 25 C 6.047377 8.245421 2.849238 4.820629 7.316333 26 C 3.621383 4.165714 4.409970 11.310403 4.258629 27 C 4.000800 4.543347 5.167452 11.524435 4.470039 28 C 4.963126 4.962412 6.510138 12.848773 5.124645 29 C 5.550521 5.068369 7.178637 13.908675 5.572947 30 C 5.280197 4.722974 6.658394 13.740034 5.398846 31 C 4.366501 4.258738 5.336328 12.503068 4.761998 32 H 2.094528 2.144695 6.882989 10.891812 1.077439 33 H 3.224364 2.146997 6.088931 12.467843 3.140531 34 H 3.497292 5.417263 1.961384 8.143442 4.744549 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351010 8.954507 3.340553 7.705683 8.581931 37 H 7.624699 9.511776 4.075890 5.620153 8.857847 38 H 8.841296 10.899427 5.825717 3.483151 10.018272 39 H 7.088763 9.347415 4.861800 3.484094 8.221075 40 H 5.505141 7.690799 2.492031 5.632002 6.768436 41 H 3.954515 4.918837 4.919460 10.749416 4.542469 42 H 6.461886 5.754196 8.247111 14.916529 6.338735 43 H 6.035458 5.191755 7.413521 14.629842 6.057323 44 H 3.283753 3.899735 3.763650 10.633790 4.107080 45 H 2.618410 4.195357 2.695680 8.930915 3.814469 46 H 5.622659 7.074700 2.924629 9.531934 6.711132 47 H 6.651965 7.841417 3.442836 10.486314 7.718241 48 H 5.879932 6.795550 4.132808 11.228146 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054202 4.644498 4.772233 3.903890 4.682946 18 C 6.703041 4.263520 4.238403 3.656515 4.326017 19 C 10.730369 8.835975 8.881196 8.881430 9.192108 20 C 7.544418 5.242690 5.249834 4.912716 5.438187 21 C 8.531320 6.309968 6.508869 6.131032 6.725137 22 C 9.485423 7.381127 7.567847 7.321309 7.829416 23 C 9.563984 7.548638 7.585053 7.508320 7.869307 24 C 8.698358 6.686808 6.541427 6.558242 6.809029 25 C 7.652562 5.486640 5.287236 5.200077 5.508834 26 C 3.289614 2.527682 1.516853 2.516190 3.004268 27 C 4.022641 3.635847 2.525830 3.555054 3.567992 28 C 4.603159 4.771014 3.793503 4.696193 4.572106 29 C 4.614859 5.106159 4.334260 5.072568 5.081135 30 C 3.982043 4.384018 3.832055 4.406791 4.702410 31 C 3.266228 3.081930 2.546905 3.134054 3.707944 32 H 3.123146 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702330 4.709072 5.898121 34 H 4.704607 2.636450 1.919521 2.479561 3.009412 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918822 5.584698 5.821977 4.936895 5.688623 37 H 8.707552 6.489462 6.815467 6.306811 7.009144 38 H 10.311734 8.253898 8.534805 8.253649 8.805294 39 H 9.001755 7.131054 6.870048 7.025359 7.144814 40 H 7.110078 4.979936 4.552455 4.566402 4.737537 41 H 4.531176 3.894719 2.722396 3.780376 3.654316 42 H 5.438244 6.153162 5.413612 6.115855 6.037388 43 H 4.437424 5.042187 4.676268 5.095382 5.453638 44 H 2.639263 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183624 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534410 7.363121 28 C 6.071582 8.466920 7.874917 11.877290 8.739320 29 C 6.522916 8.911639 8.507864 12.898898 9.517923 30 C 5.829157 8.135070 7.910537 12.682328 9.047120 31 C 4.500093 6.782014 6.560215 11.426458 7.714714 32 H 7.059179 8.501264 7.732620 10.104555 8.038563 33 H 5.474154 7.182683 7.017656 11.440448 8.010804 34 H 2.470417 4.214240 3.203595 7.088303 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847976 7.102668 6.268738 9.801495 6.920574 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684627 8.601610 13.555104 9.809006 44 H 3.044628 4.662555 4.599615 9.535450 5.744041 45 H 2.631740 3.929814 3.455188 7.854364 4.314533 46 H 2.745160 4.782415 4.140490 8.473119 5.014407 47 H 2.699095 4.526517 4.395804 9.382198 5.560862 48 H 3.427876 5.713623 5.374978 10.150548 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015539 9.053886 8.999618 7.885108 6.674504 27 C 8.706673 9.619016 9.369450 8.139128 7.046838 28 C 10.083659 11.000501 10.732999 9.484334 8.412929 29 C 10.820406 11.834001 11.694284 10.505175 9.356476 30 C 10.279623 11.387076 11.407706 10.316568 9.085729 31 C 8.923633 10.050474 10.126521 9.085023 7.826041 32 H 8.965782 9.529466 9.243800 8.345778 7.704962 33 H 8.978223 10.028565 10.214770 9.380434 8.252678 34 H 5.149291 6.027665 5.844188 4.703439 3.517952 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087140 8.705441 7.418700 6.423835 42 H 11.894967 12.899902 12.734419 11.525902 10.396916 43 H 10.990490 12.148155 12.253552 11.212375 9.951701 44 H 6.707965 7.877712 8.206680 7.445566 6.197734 45 H 5.310459 6.355989 6.568152 5.796725 4.630952 46 H 6.362746 7.338472 7.212626 6.061710 4.842005 47 H 6.749227 7.894672 8.044718 7.085097 5.784521 48 H 7.780707 8.868333 8.852748 7.736722 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138763 5.137784 5.713072 6.259854 6.255413 33 H 3.393758 4.307295 4.736922 4.448312 3.557861 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256608 9.528867 9.938507 9.113506 37 H 8.326232 9.154251 10.513607 11.135738 10.472756 38 H 10.034505 10.646464 12.028857 12.830296 12.335231 39 H 8.101118 8.172881 9.469772 10.584752 10.536188 40 H 5.845703 6.097753 7.445956 8.444782 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443760 4.433338 5.668856 6.124759 5.451769 46 H 3.360044 3.611743 4.716635 5.485263 5.324351 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038887 3.795299 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717772 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388153 5.246156 0.000000 35 H 2.804243 7.004630 4.399276 3.488797 0.000000 36 H 7.763646 9.348670 8.016766 5.250612 5.199771 37 H 9.098679 9.414580 9.050779 5.696835 6.828816 38 H 10.984082 10.350769 10.832941 7.057670 8.936626 39 H 9.377400 8.350075 9.752921 4.963972 8.038073 40 H 7.067314 7.169737 7.724746 2.691102 5.585017 41 H 3.358320 5.064708 5.006568 3.154338 4.414026 42 H 3.376735 6.943454 5.222080 6.904325 5.947149 43 H 2.129379 6.934144 3.784981 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395417 3.255550 46 H 4.353277 7.438487 6.391892 2.552955 3.054030 47 H 4.500952 8.579712 6.691627 3.837350 2.508586 48 H 3.199573 7.595340 5.774859 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844812 10.138286 7.348480 5.422754 42 H 10.993711 12.213743 13.900970 11.566766 9.466300 43 H 9.610303 11.099058 13.062631 11.485750 9.182462 44 H 5.522571 6.719433 8.685137 7.983178 5.777246 45 H 4.826437 5.503066 7.206565 6.318542 4.272301 46 H 5.800034 6.802176 8.358537 6.287295 3.970796 47 H 5.429692 6.936653 8.818348 7.499707 5.133034 48 H 6.718213 8.072418 9.857028 7.990501 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371529 6.436930 6.187931 4.651632 4.331887 47 H 4.720232 6.816442 6.074743 4.766736 4.906386 48 H 3.315815 5.104012 4.705298 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468437689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069917491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000005 0.000012 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000069 0.000005692 0.000002203 2 9 0.000002891 0.000004283 0.000002011 3 9 -0.000002766 -0.000002412 -0.000001250 4 8 -0.000001037 -0.000001335 -0.000000679 5 7 0.000004952 -0.000001131 0.000000129 6 7 0.000004619 -0.000003784 -0.000000987 7 7 0.000007316 -0.000003003 -0.000000228 8 7 -0.000001455 0.000001248 0.000000306 9 7 -0.000003670 -0.000007421 -0.000003348 10 6 0.000006227 -0.000004845 -0.000000973 11 6 0.000006315 -0.000000983 0.000000323 12 6 0.000003130 0.000000612 0.000000626 13 6 0.000000264 0.000000627 0.000000363 14 6 -0.000001140 0.000003223 0.000001100 15 6 -0.000004056 0.000003384 0.000000817 16 6 -0.000000854 0.000003147 0.000001189 17 6 -0.000000320 0.000004012 0.000001463 18 6 -0.000001051 0.000001763 0.000000513 19 6 -0.000003150 -0.000005953 -0.000002602 20 6 -0.000001598 -0.000000256 -0.000000291 21 6 -0.000000906 -0.000000032 -0.000000108 22 6 -0.000001429 -0.000001869 -0.000000898 23 6 -0.000002641 -0.000003995 -0.000001909 24 6 -0.000003430 -0.000004202 -0.000002044 25 6 -0.000002903 -0.000002348 -0.000001282 26 6 0.000000213 0.000000839 0.000000383 27 6 -0.000001213 -0.000000886 -0.000000524 28 6 -0.000001312 -0.000000775 -0.000000418 29 6 -0.000000071 0.000001031 0.000000368 30 6 0.000001370 0.000002767 0.000001173 31 6 0.000001336 0.000002734 0.000001222 32 1 0.000006615 -0.000006692 -0.000001792 33 1 0.000006867 0.000000903 0.000001184 34 1 -0.000001342 -0.000001164 -0.000000613 35 1 -0.000000139 0.000004780 0.000001809 36 1 0.000000115 0.000004865 0.000001887 37 1 0.000000161 0.000001541 0.000000621 38 1 -0.000000799 -0.000001717 -0.000000731 39 1 -0.000004437 -0.000005831 -0.000002797 40 1 -0.000003513 -0.000002517 -0.000001389 41 1 -0.000002314 -0.000002257 -0.000001165 42 1 -0.000000189 0.000001057 0.000000383 43 1 0.000002432 0.000004152 0.000001909 44 1 0.000004012 0.000002354 0.000001383 45 1 0.000003121 0.000000065 0.000000431 46 1 -0.000005041 0.000001768 0.000000073 47 1 -0.000005001 0.000005045 0.000001337 48 1 -0.000004248 0.000003513 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000033 Search for a local minimum. Step number 165 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 165 DE= 1.41D-11 DEPred=-1.16D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 8.65D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-2.30674141D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 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1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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-0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000029 0.000004 NO Predicted change in Energy=-1.186009D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103176 6.706957 2 9 0 -1.697962 11.030863 3.033327 3 9 0 2.321134 9.169677 -0.074246 4 8 0 1.177307 8.315293 4.492334 5 7 0 1.079657 11.286658 4.980766 6 7 0 2.365463 11.070302 5.325483 7 7 0 2.158586 13.025051 4.211877 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015035 12.028609 10 6 0 2.968318 12.140072 4.844093 11 6 0 0.977263 12.448357 4.315580 12 6 0 0.046925 10.313795 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258132 8.319261 4.395881 15 6 0 -1.262514 7.089588 3.487090 16 6 0 -1.427899 7.895378 5.824323 17 6 0 -2.170531 7.374850 8.072288 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820726 4.525173 11.313084 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209379 6.270722 10.078592 22 6 0 0.686356 5.659823 10.934074 23 6 0 1.889805 5.153214 10.432566 24 6 0 2.181371 5.264866 9.070394 25 6 0 1.275709 5.875507 8.223223 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995006 28 6 0 1.317698 9.627941 0.693627 29 6 0 0.424061 10.533397 0.153384 30 6 0 -0.604298 11.000368 0.960189 31 6 0 -0.697940 10.542416 2.259047 32 1 0 4.029015 12.289419 4.960248 33 1 0 0.037495 12.824270 3.946829 34 1 0 0.991856 7.854058 5.328284 35 1 0 -2.085134 8.975086 4.125314 36 1 0 -2.727363 7.232216 8.982015 37 1 0 -1.127591 6.672493 10.482508 38 1 0 0.464474 5.577914 11.988011 39 1 0 3.110684 4.872345 8.683995 40 1 0 1.494911 5.956719 7.169184 41 1 0 1.937667 8.464713 2.381692 42 1 0 0.534550 10.864840 -0.868148 43 1 0 -1.328840 11.713591 0.596348 44 1 0 -0.907543 10.831516 5.209454 45 1 0 0.199155 9.921026 6.243299 46 1 0 -0.412094 6.452172 3.721656 47 1 0 -2.178045 6.518125 3.627607 48 1 0 -1.197683 7.387417 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382618 3.401929 5.619255 3.012825 0.000000 6 N 6.201990 4.665507 5.724632 3.113828 1.348680 7 N 7.487709 4.498748 5.767251 4.819065 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523553 9 N 9.328374 12.568320 13.214642 9.002578 10.430031 10 C 7.364398 5.126733 5.782054 4.237970 2.077026 11 C 6.297027 3.287901 5.641481 4.141676 1.342573 12 C 3.966853 2.903793 5.893331 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752966 3.991136 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301186 17 C 1.711870 6.243467 9.474307 4.990844 5.951762 18 C 2.538386 6.275022 8.760671 4.097475 5.467123 19 C 8.171589 11.458487 12.308221 7.974238 9.425882 20 C 3.975443 7.546955 9.488472 4.771024 6.242610 21 C 4.688197 8.631951 10.857604 6.108146 7.266983 22 C 6.059623 9.846566 11.669392 6.984882 8.201087 23 C 6.749036 10.107798 11.256604 6.767035 8.246065 24 C 6.283988 9.205549 9.944423 5.592128 7.362120 25 C 4.971897 7.896546 8.988463 4.458899 6.311301 26 C 5.204113 2.363733 3.615437 2.349629 2.869889 27 C 6.352221 3.613478 2.343370 2.640425 3.661734 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929587 30 C 6.833828 2.344127 3.602726 4.781191 4.368376 31 C 5.531209 1.355778 4.055056 3.669359 3.334891 32 H 8.283886 6.172135 6.164072 4.913742 3.115231 33 H 6.208956 2.657556 5.894074 4.682694 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132761 10.547841 6.047870 6.851415 37 H 4.410472 8.649337 11.383089 6.625220 7.512099 38 H 6.753044 10.705006 12.721871 8.011651 9.059232 39 H 7.106786 9.642638 9.787607 5.758634 7.679999 40 H 4.915175 7.283316 7.966996 3.581797 5.776665 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889387 43 H 7.269892 2.557584 4.499277 5.745250 5.020583 44 H 3.696832 2.323797 6.411205 3.345480 2.051442 45 H 3.624966 3.890336 6.706616 2.569249 2.057723 46 H 4.223790 4.805379 5.409644 2.567364 5.213725 47 H 3.538325 4.576948 6.401332 3.903326 5.931489 48 H 4.648426 3.724850 4.678741 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688057 0.000000 9 N 9.806968 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862967 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289154 9.910081 3.468032 13 C 3.198321 4.419681 2.953893 9.960674 4.224031 14 C 4.643578 5.818272 2.463265 10.008188 5.715100 15 C 5.691044 6.889047 3.133095 10.287456 6.726722 16 C 4.971778 6.463467 1.301534 8.865647 6.189104 17 C 6.463478 8.097457 2.300813 7.744383 7.715980 18 C 5.740842 7.617399 1.376349 6.843739 7.045115 19 C 8.882417 11.095652 6.465062 1.159412 9.992813 20 C 6.220469 8.289006 2.455743 5.377784 7.515799 21 C 7.228957 9.254543 3.729603 4.819513 8.482158 22 C 7.971761 10.079781 4.867798 3.501345 9.180896 23 C 7.830739 10.036684 5.070827 2.586423 9.011682 24 C 6.910958 9.155664 4.228669 3.501574 8.108599 25 C 6.047343 8.245384 2.849238 4.820629 7.316298 26 C 3.621360 4.165714 4.409969 11.310401 4.258613 27 C 4.000772 4.543352 5.167454 11.524442 4.470020 28 C 4.963094 4.962412 6.510141 12.848781 5.124619 29 C 5.550488 5.068361 7.178638 13.908678 5.572916 30 C 5.280167 4.722960 6.658393 13.740030 5.398817 31 C 4.366477 4.258728 5.336325 12.503061 4.761975 32 H 2.094528 2.144695 6.882991 10.891806 1.077439 33 H 3.224365 2.146997 6.088919 12.467807 3.140531 34 H 3.497288 5.417268 1.961385 8.143442 4.744551 35 H 5.063412 5.866760 3.314893 10.914415 6.005927 36 H 7.351054 8.954532 3.340553 7.705684 8.581971 37 H 7.624766 9.511823 4.075894 5.620153 8.857913 38 H 8.841344 10.899456 5.825719 3.483151 10.018319 39 H 7.088697 9.347350 4.861800 3.484095 8.221008 40 H 5.505072 7.690738 2.492030 5.632001 6.768370 41 H 3.954492 4.918849 4.919464 10.749428 4.542458 42 H 6.461851 5.754187 8.247113 14.916533 6.338702 43 H 6.035429 5.191736 7.413518 14.629835 6.057292 44 H 3.283755 3.899732 3.763632 10.633759 4.107080 45 H 2.618418 4.195357 2.695667 8.930884 3.814473 46 H 5.622651 7.074705 2.924644 9.531964 6.711129 47 H 6.651959 7.841418 3.442849 10.486342 7.718237 48 H 5.879918 6.795551 4.132818 11.228170 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054215 4.644514 4.772240 3.903889 4.682939 18 C 6.703040 4.263519 4.238405 3.656516 4.326021 19 C 10.730343 8.835952 8.881191 8.881434 9.192130 20 C 7.544409 5.242680 5.249833 4.912718 5.438198 21 C 8.531331 6.309976 6.508878 6.131035 6.725141 22 C 9.485426 7.381128 7.567853 7.321312 7.829425 23 C 9.563962 7.548618 7.585049 7.508323 7.869326 24 C 8.698315 6.686770 6.541413 6.558245 6.809056 25 C 7.652523 5.486603 5.287221 5.200080 5.508859 26 C 3.289623 2.527681 1.516853 2.516190 3.004268 27 C 4.022656 3.635846 2.525830 3.555054 3.567993 28 C 4.603171 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824373 3.702344 4.709077 5.898133 34 H 4.704612 2.636445 1.919520 2.479564 3.009418 35 H 4.634446 2.753589 2.157481 1.089609 2.153866 36 H 7.918838 5.584717 5.821985 4.936894 5.688614 37 H 8.707585 6.489490 6.815485 6.306815 7.009141 38 H 10.311748 8.253908 8.534816 8.253653 8.805299 39 H 9.001694 7.131002 6.870026 7.025361 7.144847 40 H 7.110020 4.979880 4.552428 4.566404 4.737573 41 H 4.531194 3.894718 2.722396 3.780376 3.654316 42 H 5.438250 6.153160 5.413612 6.115856 6.037389 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639258 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530314 10.534417 7.363126 28 C 6.071583 8.466924 7.874921 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135073 7.910537 12.682325 9.047119 31 C 4.500093 6.782018 6.560215 11.426452 7.714712 32 H 7.059187 8.501303 7.732641 10.104553 8.038578 33 H 5.474152 7.182685 7.017647 11.440415 8.010786 34 H 2.470421 4.214249 3.203601 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268745 9.801506 6.920582 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474588 8.684630 8.601609 13.555098 9.809003 44 H 3.044624 4.662563 4.599607 9.535421 5.744024 45 H 2.631748 3.929838 3.455190 7.854335 4.314521 46 H 2.745161 4.782409 4.140498 8.473147 5.014423 47 H 2.699094 4.526503 4.395806 9.382224 5.560874 48 H 3.427876 5.713616 5.374982 10.150571 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885098 6.674494 27 C 8.706686 9.619029 9.369456 8.139126 7.046835 28 C 10.083672 11.000514 10.733006 9.484334 8.412927 29 C 10.820415 11.834011 11.694287 10.505171 9.356471 30 C 10.279629 11.387080 11.407703 10.316558 9.085719 31 C 8.923639 10.050477 10.126516 9.085010 7.826029 32 H 8.965831 9.529507 9.243803 8.345743 7.704931 33 H 8.978221 10.028555 10.214741 9.380390 8.252638 34 H 5.149304 6.027676 5.844190 4.703429 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705451 7.418702 6.423835 42 H 11.894976 12.899911 12.734423 11.525900 10.396913 43 H 10.990494 12.148157 12.253547 11.212363 9.951690 44 H 6.707963 7.877703 8.206654 7.445525 6.197695 45 H 5.310470 6.355989 6.568127 5.796678 4.630907 46 H 6.362755 7.338487 7.212652 6.061746 4.842038 47 H 6.749226 7.894678 8.044741 7.085132 5.784554 48 H 7.780712 8.868343 8.852768 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138742 5.137757 5.713034 6.259812 6.255375 33 H 3.393783 4.307327 4.736957 4.448344 3.557884 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256614 9.528871 9.938510 9.113510 37 H 8.326249 9.154270 10.513625 11.135754 10.472770 38 H 10.034516 10.646481 12.028874 12.830309 12.335240 39 H 8.101101 8.172872 9.469766 10.584742 10.536173 40 H 5.845683 6.097739 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360043 3.611743 4.716635 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913002 5.448146 48 H 2.664146 3.038889 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717745 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416208 5.388154 5.246164 0.000000 35 H 2.804243 7.004622 4.399276 3.488798 0.000000 36 H 7.763651 9.348719 8.016770 5.250621 5.199769 37 H 9.098693 9.414659 9.050795 5.696857 6.828818 38 H 10.984089 10.350831 10.832940 7.057685 8.936626 39 H 9.377381 8.350006 9.752863 4.963953 8.038071 40 H 7.067294 7.169669 7.724693 2.691072 5.585016 41 H 3.358320 5.064688 5.006601 3.154340 4.414026 42 H 3.376735 6.943408 5.222111 6.904326 5.947149 43 H 2.129379 6.934105 3.784997 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533708 2.451206 45 H 4.131000 4.682236 3.705230 2.395409 3.255555 46 H 4.353278 7.438482 6.391906 2.552962 3.054030 47 H 4.500954 8.579706 6.691636 3.837355 2.508586 48 H 3.199575 7.595326 5.774876 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138307 7.348476 5.422743 42 H 10.993714 12.213759 13.900983 11.566759 9.466290 43 H 9.610307 11.099069 13.062637 11.485732 9.182445 44 H 5.522582 6.719449 8.685137 7.983126 5.777193 45 H 4.826465 5.503101 7.206576 6.318479 4.272233 46 H 5.800027 6.802176 8.358548 6.287339 3.970842 47 H 5.429674 6.936639 8.818348 7.499754 5.133083 48 H 6.718204 8.072417 9.857035 7.990534 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651630 4.331889 47 H 4.720232 6.816445 6.074746 4.766734 4.906390 48 H 3.315816 5.104015 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 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 3134.6469437766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070917537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3179. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 3446 3298. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3446 3298. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000141 0.000005690 0.000002209 2 9 0.000002905 0.000004303 0.000002004 3 9 -0.000002727 -0.000002424 -0.000001282 4 8 -0.000001101 -0.000001355 -0.000000616 5 7 0.000004615 -0.000001409 0.000000042 6 7 0.000004546 -0.000003635 -0.000000767 7 7 0.000007515 -0.000003119 -0.000000366 8 7 -0.000001458 0.000001284 0.000000315 9 7 -0.000003618 -0.000007485 -0.000003298 10 6 0.000006232 -0.000004621 -0.000001124 11 6 0.000006494 -0.000000904 0.000000550 12 6 0.000003145 0.000000563 0.000000593 13 6 0.000000239 0.000000908 0.000000307 14 6 -0.000001116 0.000003141 0.000001082 15 6 -0.000004035 0.000003383 0.000000805 16 6 -0.000000936 0.000003179 0.000001061 17 6 -0.000000189 0.000004046 0.000001565 18 6 -0.000001151 0.000001654 0.000000562 19 6 -0.000003247 -0.000005861 -0.000002711 20 6 -0.000001653 -0.000000226 -0.000000311 21 6 -0.000000832 -0.000000038 -0.000000126 22 6 -0.000001356 -0.000001881 -0.000000896 23 6 -0.000002713 -0.000003974 -0.000001829 24 6 -0.000003458 -0.000004225 -0.000002050 25 6 -0.000002934 -0.000002363 -0.000001252 26 6 0.000000109 0.000000871 0.000000316 27 6 -0.000001318 -0.000000830 -0.000000452 28 6 -0.000001403 -0.000000702 -0.000000480 29 6 -0.000000061 0.000001022 0.000000406 30 6 0.000001371 0.000002717 0.000001265 31 6 0.000001531 0.000002531 0.000001165 32 1 0.000006563 -0.000006701 -0.000001777 33 1 0.000006847 0.000000879 0.000001169 34 1 -0.000001319 -0.000001190 -0.000000629 35 1 -0.000000102 0.000004746 0.000001831 36 1 0.000000133 0.000004846 0.000001887 37 1 0.000000156 0.000001590 0.000000625 38 1 -0.000000779 -0.000001698 -0.000000775 39 1 -0.000004438 -0.000005857 -0.000002799 40 1 -0.000003522 -0.000002531 -0.000001411 41 1 -0.000002283 -0.000002270 -0.000001145 42 1 -0.000000183 0.000001051 0.000000391 43 1 0.000002412 0.000004168 0.000001892 44 1 0.000004140 0.000002338 0.000001421 45 1 0.000003143 0.000000079 0.000000394 46 1 -0.000005069 0.000001770 0.000000060 47 1 -0.000005003 0.000005046 0.000001337 48 1 -0.000004235 0.000003497 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007515 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000114 RMS 0.000000030 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= -1.18D-11 DEPred=-1.19D-11 R= 9.97D-01 Trust test= 9.97D-01 RLast= 8.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.03671746D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00002 -0.00002 -1.34747 D15 2.79714 -0.00000 0.00000 -0.00002 -0.00002 2.79712 D16 0.75016 -0.00000 0.00000 -0.00002 -0.00002 0.75014 D17 1.70792 -0.00000 0.00000 -0.00002 -0.00002 1.70791 D18 -0.43067 -0.00000 0.00000 -0.00002 -0.00002 -0.43069 D19 -2.47765 -0.00000 0.00000 -0.00002 -0.00002 -2.47766 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.060138D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103202 6.706966 2 9 0 -1.697973 11.030852 3.033311 3 9 0 2.321149 9.169680 -0.074236 4 8 0 1.177310 8.315311 4.492344 5 7 0 1.079640 11.286672 4.980770 6 7 0 2.365441 11.070329 5.325517 7 7 0 2.158576 13.025060 4.211876 8 7 0 -0.480506 7.326297 6.511773 9 7 0 3.577039 4.014996 12.028590 10 6 0 2.968299 12.140095 4.844123 11 6 0 0.977254 12.448361 4.315564 12 6 0 0.046910 10.313806 5.240855 13 6 0 0.063482 9.133611 4.239506 14 6 0 -1.258128 8.319259 4.395881 15 6 0 -1.262497 7.089581 3.487095 16 6 0 -1.427896 7.895382 5.824324 17 6 0 -2.170519 7.374876 8.072298 18 6 0 -0.877200 7.027847 7.795478 19 6 0 2.820722 4.525143 11.313068 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209357 6.270752 10.078596 22 6 0 0.686376 5.659844 10.934075 23 6 0 1.889803 5.153195 10.432556 24 6 0 2.181351 5.264816 9.070377 25 6 0 1.275691 5.875468 8.223211 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221336 9.171607 1.995013 28 6 0 1.317707 9.627940 0.693631 29 6 0 0.424065 10.533386 0.153380 30 6 0 -0.604301 11.000353 0.960178 31 6 0 -0.697944 10.542407 2.259039 32 1 0 4.028993 12.289450 4.960298 33 1 0 0.037490 12.824261 3.946789 34 1 0 0.991857 7.854071 5.328292 35 1 0 -2.085134 8.975077 4.125308 36 1 0 -2.727347 7.232252 8.982029 37 1 0 -1.127552 6.672555 10.482521 38 1 0 0.464508 5.577958 11.988016 39 1 0 3.110647 4.872265 8.683970 40 1 0 1.494878 5.956657 7.169166 41 1 0 1.937678 8.464726 2.381705 42 1 0 0.534555 10.864825 -0.868154 43 1 0 -1.328847 11.713568 0.596330 44 1 0 -0.907560 10.831523 5.209441 45 1 0 0.199133 9.921041 6.243299 46 1 0 -0.412075 6.452173 3.721669 47 1 0 -2.178025 6.518113 3.627610 48 1 0 -1.197663 7.387406 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849531 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401937 5.619260 3.012820 0.000000 6 N 6.201957 4.665522 5.724662 3.113833 1.348680 7 N 7.487686 4.498761 5.767247 4.819053 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523560 9 N 9.328373 12.568334 13.214629 9.002577 10.430054 10 C 7.364367 5.126749 5.782077 4.237967 2.077026 11 C 6.297008 3.287909 5.641467 4.141663 1.342573 12 C 3.966829 2.903794 5.893333 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752981 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301183 17 C 1.711870 6.243464 9.474303 4.990837 5.951741 18 C 2.538386 6.275025 8.760666 4.097471 5.467119 19 C 8.171588 11.458500 12.308208 7.974236 9.425902 20 C 3.975442 7.546962 9.488464 4.771021 6.242614 21 C 4.688198 8.631950 10.857589 6.108132 7.266966 22 C 6.059624 9.846569 11.669376 6.984870 8.201078 23 C 6.749036 10.107809 11.256593 6.767033 8.246082 24 C 6.283986 9.205568 9.944418 5.592137 7.362159 25 C 4.971895 7.896564 8.988461 4.458910 6.311338 26 C 5.204107 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740920 3.611721 2.347430 4.930907 4.929596 30 C 6.833823 2.344127 3.602726 4.781191 4.368386 31 C 5.531202 1.355778 4.055056 3.669359 3.334900 32 H 8.283852 6.172154 6.164108 4.913741 3.115231 33 H 6.208944 2.657554 5.894040 4.682676 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132756 10.547837 6.047861 6.851390 37 H 4.410474 8.649326 11.383070 6.625198 7.512059 38 H 6.753045 10.705004 12.721852 8.011634 9.059211 39 H 7.106784 9.642664 9.787607 5.758653 7.680058 40 H 4.915171 7.283340 7.967001 3.581825 5.776725 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889396 43 H 7.269886 2.557583 4.499277 5.745250 5.020594 44 H 3.696811 2.323795 6.411203 3.345480 2.051443 45 H 3.624933 3.890335 6.706619 2.569250 2.057722 46 H 4.223803 4.805379 5.409644 2.567366 5.213725 47 H 3.538350 4.576947 6.401331 3.903327 5.931490 48 H 4.648440 3.724850 4.678738 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688062 0.000000 9 N 9.806981 12.012256 7.606816 0.000000 10 C 1.318931 1.355931 6.152070 10.862982 0.000000 11 C 2.201372 1.318656 5.760550 11.720550 2.082946 12 C 2.440303 3.587315 3.289165 9.910104 3.468032 13 C 3.198329 4.419678 2.953897 9.960680 4.224035 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889045 3.133085 10.287435 6.726726 16 C 4.971771 6.463464 1.301534 8.865646 6.189097 17 C 6.463444 8.097438 2.300813 7.744383 7.715950 18 C 5.740826 7.617394 1.376349 6.843739 7.045101 19 C 8.882427 11.095673 6.465061 1.159412 9.992824 20 C 6.220461 8.289009 2.455742 5.377784 7.515792 21 C 7.228919 9.254522 3.729601 4.819513 8.482122 22 C 7.971733 10.079769 4.867796 3.501345 9.180869 23 C 7.830744 10.036700 5.070826 2.586423 9.011688 24 C 6.910994 9.155705 4.228669 3.501574 8.108636 25 C 6.047376 8.245420 2.849238 4.820629 7.316332 26 C 3.621381 4.165714 4.409970 11.310404 4.258627 27 C 4.000797 4.543347 5.167452 11.524436 4.470037 28 C 4.963124 4.962412 6.510139 12.848775 5.124642 29 C 5.550518 5.068368 7.178637 13.908676 5.572945 30 C 5.280194 4.722972 6.658394 13.740035 5.398844 31 C 4.366499 4.258737 5.336328 12.503068 4.761996 32 H 2.094528 2.144695 6.882990 10.891814 1.077439 33 H 3.224364 2.146997 6.088931 12.467841 3.140531 34 H 3.497292 5.417263 1.961384 8.143442 4.744549 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351013 8.954508 3.340553 7.705683 8.581933 37 H 7.624703 9.511778 4.075890 5.620153 8.857851 38 H 8.841299 10.899429 5.825717 3.483151 10.018275 39 H 7.088761 9.347413 4.861800 3.484094 8.221074 40 H 5.505139 7.690798 2.492031 5.632002 6.768434 41 H 3.954513 4.918838 4.919461 10.749418 4.542469 42 H 6.461883 5.754195 8.247112 14.916530 6.338732 43 H 6.035456 5.191753 7.413521 14.629842 6.057320 44 H 3.283753 3.899735 3.763648 10.633788 4.107080 45 H 2.618411 4.195358 2.695679 8.930914 3.814470 46 H 5.622658 7.074700 2.924630 9.531935 6.711132 47 H 6.651965 7.841417 3.442837 10.486316 7.718240 48 H 5.879931 6.795550 4.132808 11.228147 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054202 4.644499 4.772233 3.903890 4.682946 18 C 6.703041 4.263520 4.238403 3.656515 4.326017 19 C 10.730369 8.835974 8.881196 8.881430 9.192109 20 C 7.544418 5.242690 5.249834 4.912716 5.438187 21 C 8.531320 6.309968 6.508870 6.131032 6.725137 22 C 9.485423 7.381127 7.567848 7.321309 7.829416 23 C 9.563983 7.548637 7.585053 7.508320 7.869308 24 C 8.698356 6.686806 6.541427 6.558242 6.809030 25 C 7.652561 5.486638 5.287235 5.200078 5.508835 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022643 3.635847 2.525830 3.555054 3.567992 28 C 4.603160 4.771014 3.793503 4.696193 4.572106 29 C 4.614859 5.106159 4.334260 5.072569 5.081136 30 C 3.982042 4.384018 3.832055 4.406791 4.702410 31 C 3.266228 3.081930 2.546905 3.134054 3.707944 32 H 3.123146 4.454084 5.118998 6.635860 7.563651 33 H 1.077243 2.824373 3.702331 4.709072 5.898122 34 H 4.704607 2.636450 1.919521 2.479561 3.009412 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918822 5.584699 5.821977 4.936895 5.688623 37 H 8.707553 6.489463 6.815468 6.306811 7.009144 38 H 10.311734 8.253898 8.534806 8.253649 8.805295 39 H 9.001753 7.131052 6.870047 7.025359 7.144815 40 H 7.110076 4.979933 4.552454 4.566403 4.737539 41 H 4.531178 3.894719 2.722396 3.780376 3.654316 42 H 5.438245 6.153162 5.413612 6.115855 6.037388 43 H 4.437423 5.042187 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183625 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734839 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739320 29 C 6.522916 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910537 12.682329 9.047120 31 C 4.500093 6.782014 6.560215 11.426458 7.714714 32 H 7.059180 8.501267 7.732622 10.104557 8.038565 33 H 5.474153 7.182683 7.017655 11.440446 8.010803 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801496 6.920575 42 H 7.580110 9.971402 9.579873 13.921217 10.586377 43 H 6.474587 8.684627 8.601609 13.555104 9.809006 44 H 3.044627 4.662555 4.599615 9.535448 5.744040 45 H 2.631741 3.929815 3.455188 7.854363 4.314532 46 H 2.745160 4.782414 4.140490 8.473120 5.014407 47 H 2.699095 4.526516 4.395804 9.382200 5.560863 48 H 3.427876 5.713623 5.374978 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999618 7.885108 6.674504 27 C 8.706673 9.619017 9.369451 8.139129 7.046839 28 C 10.083660 11.000502 10.733000 9.484335 8.412929 29 C 10.820406 11.834002 11.694285 10.505176 9.356476 30 C 10.279623 11.387076 11.407706 10.316567 9.085729 31 C 8.923634 10.050474 10.126521 9.085023 7.826041 32 H 8.965786 9.529469 9.243802 8.345778 7.704962 33 H 8.978222 10.028564 10.214768 9.380432 8.252676 34 H 5.149292 6.027666 5.844189 4.703439 3.517952 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235145 5.267312 5.289038 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087142 8.705442 7.418701 6.423836 42 H 11.894967 12.899902 12.734420 11.525902 10.396917 43 H 10.990490 12.148155 12.253552 11.212375 9.951700 44 H 6.707964 7.877711 8.206679 7.445564 6.197732 45 H 5.310459 6.355989 6.568150 5.796723 4.630950 46 H 6.362746 7.338473 7.212627 6.061712 4.842006 47 H 6.749227 7.894672 8.044720 7.085099 5.784522 48 H 7.780707 8.868333 8.852749 7.736723 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138761 5.137781 5.713069 6.259850 6.255409 33 H 3.393760 4.307297 4.736925 4.448315 3.557862 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113506 37 H 8.326232 9.154252 10.513608 11.135739 10.472757 38 H 10.034505 10.646465 12.028858 12.830297 12.335231 39 H 8.101118 8.172881 9.469773 10.584752 10.536188 40 H 5.845703 6.097753 7.445956 8.444782 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360044 3.611744 4.716636 5.485263 5.324352 47 H 3.995958 4.611080 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795299 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717770 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388154 5.246157 0.000000 35 H 2.804243 7.004629 4.399275 3.488797 0.000000 36 H 7.763646 9.348674 8.016766 5.250612 5.199771 37 H 9.098680 9.414585 9.050779 5.696837 6.828816 38 H 10.984082 10.350773 10.832940 7.057671 8.936626 39 H 9.377400 8.350074 9.752919 4.963971 8.038073 40 H 7.067314 7.169735 7.724744 2.691101 5.585017 41 H 3.358320 5.064707 5.006571 3.154338 4.414026 42 H 3.376735 6.943450 5.222082 6.904325 5.947149 43 H 2.129379 6.934140 3.784982 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255551 46 H 4.353278 7.438487 6.391893 2.552955 3.054030 47 H 4.500952 8.579712 6.691628 3.837350 2.508586 48 H 3.199573 7.595339 5.774861 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844813 10.138287 7.348481 5.422754 42 H 10.993711 12.213744 13.900970 11.566766 9.466300 43 H 9.610303 11.099058 13.062632 11.485750 9.182462 44 H 5.522571 6.719433 8.685136 7.983176 5.777243 45 H 4.826439 5.503068 7.206565 6.318539 4.272297 46 H 5.800034 6.802176 8.358538 6.287298 3.970799 47 H 5.429691 6.936653 8.818348 7.499710 5.133037 48 H 6.718213 8.072418 9.857028 7.990503 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371529 6.436930 6.187931 4.651632 4.331887 47 H 4.720232 6.816442 6.074743 4.766736 4.906386 48 H 3.315815 5.104012 4.705298 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468432329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069912128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000007 0.000011 -0.000013 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 383. Iteration 1 A^-1*A deviation from orthogonality is 2.79D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000088 0.000005685 0.000002205 2 9 0.000002896 0.000004281 0.000002010 3 9 -0.000002758 -0.000002415 -0.000001258 4 8 -0.000001042 -0.000001319 -0.000000672 5 7 0.000004894 -0.000001128 0.000000136 6 7 0.000004634 -0.000003790 -0.000000974 7 7 0.000007323 -0.000003049 -0.000000202 8 7 -0.000001467 0.000001260 0.000000284 9 7 -0.000003667 -0.000007423 -0.000003346 10 6 0.000006235 -0.000004796 -0.000001007 11 6 0.000006346 -0.000000969 0.000000314 12 6 0.000003150 0.000000602 0.000000621 13 6 0.000000252 0.000000649 0.000000338 14 6 -0.000001147 0.000003220 0.000001097 15 6 -0.000004061 0.000003390 0.000000820 16 6 -0.000000858 0.000003153 0.000001158 17 6 -0.000000331 0.000004017 0.000001487 18 6 -0.000001050 0.000001760 0.000000507 19 6 -0.000003162 -0.000005944 -0.000002615 20 6 -0.000001605 -0.000000258 -0.000000277 21 6 -0.000000905 -0.000000032 -0.000000111 22 6 -0.000001423 -0.000001876 -0.000000891 23 6 -0.000002642 -0.000003996 -0.000001903 24 6 -0.000003421 -0.000004209 -0.000002042 25 6 -0.000002905 -0.000002348 -0.000001280 26 6 0.000000201 0.000000847 0.000000374 27 6 -0.000001235 -0.000000877 -0.000000503 28 6 -0.000001306 -0.000000781 -0.000000420 29 6 -0.000000078 0.000001038 0.000000367 30 6 0.000001354 0.000002768 0.000001198 31 6 0.000001367 0.000002704 0.000001215 32 1 0.000006608 -0.000006699 -0.000001784 33 1 0.000006858 0.000000900 0.000001185 34 1 -0.000001333 -0.000001179 -0.000000603 35 1 -0.000000130 0.000004771 0.000001817 36 1 0.000000115 0.000004862 0.000001889 37 1 0.000000164 0.000001544 0.000000622 38 1 -0.000000796 -0.000001716 -0.000000734 39 1 -0.000004439 -0.000005831 -0.000002793 40 1 -0.000003512 -0.000002516 -0.000001395 41 1 -0.000002312 -0.000002257 -0.000001163 42 1 -0.000000186 0.000001059 0.000000375 43 1 0.000002432 0.000004153 0.000001907 44 1 0.000004020 0.000002354 0.000001385 45 1 0.000003124 0.000000070 0.000000428 46 1 -0.000005044 0.000001765 0.000000070 47 1 -0.000005000 0.000005044 0.000001336 48 1 -0.000004248 0.000003510 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007423 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000110 RMS 0.000000028 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= 5.46D-12 DEPred=-1.06D-11 R=-5.15D-01 Trust test=-5.15D-01 RLast= 8.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.88835607D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-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 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000147 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-9.899423D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103177 6.706957 2 9 0 -1.697963 11.030863 3.033326 3 9 0 2.321134 9.169677 -0.074246 4 8 0 1.177307 8.315294 4.492334 5 7 0 1.079656 11.286658 4.980767 6 7 0 2.365462 11.070302 5.325484 7 7 0 2.158586 13.025051 4.211877 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015034 12.028608 10 6 0 2.968317 12.140073 4.844094 11 6 0 0.977263 12.448357 4.315579 12 6 0 0.046925 10.313795 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258132 8.319261 4.395881 15 6 0 -1.262514 7.089587 3.487090 16 6 0 -1.427899 7.895378 5.824323 17 6 0 -2.170531 7.374851 8.072289 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820726 4.525173 11.313083 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209378 6.270723 10.078592 22 6 0 0.686357 5.659824 10.934074 23 6 0 1.889805 5.153214 10.432566 24 6 0 2.181370 5.264864 9.070393 25 6 0 1.275709 5.875506 8.223223 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221329 9.171601 1.995006 28 6 0 1.317698 9.627941 0.693627 29 6 0 0.424061 10.533396 0.153384 30 6 0 -0.604299 11.000367 0.960189 31 6 0 -0.697940 10.542416 2.259047 32 1 0 4.029014 12.289419 4.960251 33 1 0 0.037495 12.824270 3.946828 34 1 0 0.991856 7.854058 5.328285 35 1 0 -2.085134 8.975086 4.125314 36 1 0 -2.727362 7.232218 8.982015 37 1 0 -1.127590 6.672495 10.482509 38 1 0 0.464475 5.577915 11.988011 39 1 0 3.110683 4.872343 8.683994 40 1 0 1.494909 5.956717 7.169183 41 1 0 1.937667 8.464713 2.381693 42 1 0 0.534550 10.864840 -0.868149 43 1 0 -1.328840 11.713590 0.596347 44 1 0 -0.907544 10.831516 5.209453 45 1 0 0.199154 9.921027 6.243299 46 1 0 -0.412094 6.452172 3.721656 47 1 0 -2.178045 6.518125 3.627607 48 1 0 -1.197683 7.387417 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382618 3.401929 5.619255 3.012824 0.000000 6 N 6.201989 4.665508 5.724633 3.113828 1.348680 7 N 7.487708 4.498749 5.767251 4.819065 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523553 9 N 9.328374 12.568320 13.214641 9.002578 10.430031 10 C 7.364397 5.126734 5.782055 4.237970 2.077026 11 C 6.297027 3.287902 5.641480 4.141676 1.342573 12 C 3.966852 2.903793 5.893331 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752966 3.991136 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301186 17 C 1.711870 6.243467 9.474307 4.990844 5.951761 18 C 2.538386 6.275022 8.760671 4.097475 5.467123 19 C 8.171589 11.458487 12.308220 7.974238 9.425882 20 C 3.975443 7.546956 9.488471 4.771024 6.242610 21 C 4.688197 8.631951 10.857603 6.108145 7.266983 22 C 6.059623 9.846566 11.669391 6.984881 8.201087 23 C 6.749036 10.107798 11.256603 6.767034 8.246065 24 C 6.283988 9.205550 9.944422 5.592128 7.362121 25 C 4.971897 7.896547 8.988463 4.458899 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869889 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740923 3.611721 2.347430 4.930907 4.929587 30 C 6.833828 2.344127 3.602726 4.781191 4.368377 31 C 5.531209 1.355778 4.055056 3.669359 3.334891 32 H 8.283885 6.172136 6.164073 4.913742 3.115231 33 H 6.208956 2.657556 5.894072 4.682693 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132760 10.547840 6.047870 6.851414 37 H 4.410473 8.649336 11.383088 6.625219 7.512097 38 H 6.753044 10.705006 12.721870 8.011650 9.059231 39 H 7.106786 9.642639 9.787607 5.758634 7.680001 40 H 4.915174 7.283316 7.966996 3.581798 5.776666 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889387 43 H 7.269891 2.557584 4.499277 5.745250 5.020583 44 H 3.696831 2.323797 6.411205 3.345480 2.051442 45 H 3.624965 3.890336 6.706616 2.569249 2.057723 46 H 4.223790 4.805379 5.409644 2.567364 5.213726 47 H 3.538326 4.576948 6.401332 3.903326 5.931490 48 H 4.648427 3.724850 4.678741 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688057 0.000000 9 N 9.806968 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862967 0.000000 11 C 2.201372 1.318656 5.760541 11.720522 2.082946 12 C 2.440303 3.587315 3.289155 9.910081 3.468032 13 C 3.198321 4.419681 2.953893 9.960674 4.224032 14 C 4.643578 5.818272 2.463265 10.008188 5.715100 15 C 5.691045 6.889047 3.133095 10.287456 6.726722 16 C 4.971778 6.463467 1.301534 8.865647 6.189103 17 C 6.463476 8.097456 2.300813 7.744383 7.715979 18 C 5.740841 7.617399 1.376349 6.843739 7.045114 19 C 8.882417 11.095652 6.465062 1.159412 9.992812 20 C 6.220468 8.289005 2.455743 5.377784 7.515799 21 C 7.228955 9.254542 3.729603 4.819513 8.482156 22 C 7.971760 10.079780 4.867797 3.501345 9.180894 23 C 7.830738 10.036684 5.070827 2.586423 9.011681 24 C 6.910958 9.155665 4.228669 3.501574 8.108599 25 C 6.047343 8.245385 2.849238 4.820629 7.316299 26 C 3.621361 4.165714 4.409969 11.310401 4.258613 27 C 4.000773 4.543352 5.167454 11.524441 4.470021 28 C 4.963095 4.962412 6.510141 12.848781 5.124620 29 C 5.550489 5.068362 7.178638 13.908678 5.572918 30 C 5.280168 4.722961 6.658393 13.740030 5.398818 31 C 4.366478 4.258728 5.336325 12.503061 4.761976 32 H 2.094528 2.144695 6.882991 10.891805 1.077439 33 H 3.224365 2.146997 6.088920 12.467808 3.140531 34 H 3.497288 5.417268 1.961385 8.143442 4.744550 35 H 5.063413 5.866760 3.314893 10.914415 6.005927 36 H 7.351053 8.954532 3.340553 7.705684 8.581969 37 H 7.624764 9.511821 4.075893 5.620153 8.857910 38 H 8.841342 10.899454 5.825719 3.483151 10.018317 39 H 7.088698 9.347351 4.861800 3.484095 8.221009 40 H 5.505074 7.690739 2.492030 5.632001 6.768371 41 H 3.954493 4.918848 4.919464 10.749427 4.542459 42 H 6.461853 5.754187 8.247113 14.916533 6.338703 43 H 6.035431 5.191737 7.413518 14.629835 6.057294 44 H 3.283755 3.899732 3.763633 10.633759 4.107080 45 H 2.618417 4.195357 2.695667 8.930885 3.814473 46 H 5.622651 7.074705 2.924644 9.531964 6.711130 47 H 6.651959 7.841418 3.442848 10.486341 7.718237 48 H 5.879919 6.795551 4.132818 11.228169 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054214 4.644513 4.772240 3.903889 4.682939 18 C 6.703040 4.263519 4.238405 3.656516 4.326021 19 C 10.730344 8.835952 8.881191 8.881434 9.192129 20 C 7.544409 5.242681 5.249833 4.912718 5.438198 21 C 8.531330 6.309976 6.508878 6.131035 6.725141 22 C 9.485425 7.381127 7.567853 7.321312 7.829425 23 C 9.563962 7.548618 7.585049 7.508323 7.869326 24 C 8.698316 6.686771 6.541413 6.558245 6.809055 25 C 7.652524 5.486604 5.287221 5.200080 5.508858 26 C 3.289622 2.527682 1.516853 2.516190 3.004268 27 C 4.022655 3.635846 2.525830 3.555054 3.567993 28 C 4.603171 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118992 6.635856 7.563645 33 H 1.077243 2.824373 3.702344 4.709077 5.898132 34 H 4.704612 2.636445 1.919520 2.479564 3.009418 35 H 4.634446 2.753589 2.157481 1.089609 2.153866 36 H 7.918838 5.584716 5.821985 4.936894 5.688614 37 H 8.707584 6.489489 6.815484 6.306815 7.009141 38 H 10.311747 8.253907 8.534816 8.253652 8.805299 39 H 9.001696 7.131003 6.870026 7.025361 7.144846 40 H 7.110021 4.979882 4.552429 4.566404 4.737572 41 H 4.531194 3.894718 2.722396 3.780376 3.654317 42 H 5.438249 6.153160 5.413612 6.115856 6.037389 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258272 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071583 8.466924 7.874921 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135073 7.910537 12.682325 9.047119 31 C 4.500093 6.782018 6.560215 11.426452 7.714712 32 H 7.059187 8.501301 7.732640 10.104552 8.038577 33 H 5.474152 7.182685 7.017647 11.440416 8.010787 34 H 2.470421 4.214249 3.203601 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102674 6.268744 9.801505 6.920582 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474588 8.684630 8.601609 13.555098 9.809003 44 H 3.044624 4.662563 4.599607 9.535421 5.744024 45 H 2.631747 3.929837 3.455190 7.854336 4.314521 46 H 2.745161 4.782409 4.140498 8.473147 5.014423 47 H 2.699094 4.526503 4.395807 9.382223 5.560874 48 H 3.427876 5.713617 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999617 7.885098 6.674495 27 C 8.706685 9.619029 9.369456 8.139126 7.046835 28 C 10.083672 11.000514 10.733006 9.484334 8.412927 29 C 10.820415 11.834010 11.694287 10.505171 9.356471 30 C 10.279629 11.387080 11.407703 10.316558 9.085719 31 C 8.923639 10.050476 10.126516 9.085011 7.826029 32 H 8.965829 9.529505 9.243802 8.345744 7.704931 33 H 8.978221 10.028555 10.214742 9.380391 8.252639 34 H 5.149304 6.027675 5.844190 4.703429 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705451 7.418702 6.423835 42 H 11.894976 12.899911 12.734423 11.525900 10.396913 43 H 10.990494 12.148156 12.253547 11.212364 9.951690 44 H 6.707963 7.877703 8.206654 7.445526 6.197696 45 H 5.310469 6.355988 6.568127 5.796680 4.630908 46 H 6.362754 7.338486 7.212651 6.061745 4.842037 47 H 6.749227 7.894678 8.044740 7.085131 5.784553 48 H 7.780712 8.868343 8.852768 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138743 5.137758 5.713036 6.259814 6.255377 33 H 3.393782 4.307326 4.736956 4.448343 3.557883 34 H 3.181747 3.591563 4.973217 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256614 9.528871 9.938510 9.113509 37 H 8.326248 9.154269 10.513624 11.135753 10.472769 38 H 10.034516 10.646480 12.028874 12.830309 12.335239 39 H 8.101102 8.172872 9.469766 10.584742 10.536173 40 H 5.845684 6.097740 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176194 5.236973 4.263417 45 H 3.443759 4.433336 5.668853 6.124757 5.451767 46 H 3.360043 3.611743 4.716635 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913002 5.448146 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717746 0.000000 33 H 2.931949 4.152748 0.000000 34 H 4.416208 5.388154 5.246164 0.000000 35 H 2.804243 7.004622 4.399276 3.488798 0.000000 36 H 7.763650 9.348717 8.016770 5.250621 5.199769 37 H 9.098693 9.414656 9.050794 5.696856 6.828818 38 H 10.984089 10.350828 10.832940 7.057685 8.936626 39 H 9.377381 8.350007 9.752865 4.963954 8.038071 40 H 7.067295 7.169671 7.724695 2.691072 5.585016 41 H 3.358320 5.064689 5.006599 3.154340 4.414026 42 H 3.376735 6.943410 5.222110 6.904326 5.947149 43 H 2.129379 6.934107 3.784997 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533708 2.451206 45 H 4.131000 4.682235 3.705231 2.395410 3.255555 46 H 4.353278 7.438482 6.391906 2.552962 3.054030 47 H 4.500954 8.579706 6.691635 3.837355 2.508586 48 H 3.199575 7.595326 5.774876 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844833 10.138306 7.348476 5.422743 42 H 10.993714 12.213758 13.900982 11.566759 9.466290 43 H 9.610306 11.099069 13.062637 11.485733 9.182446 44 H 5.522582 6.719448 8.685136 7.983127 5.777195 45 H 4.826464 5.503100 7.206575 6.318481 4.272235 46 H 5.800027 6.802176 8.358548 6.287338 3.970841 47 H 5.429675 6.936639 8.818348 7.499752 5.133082 48 H 6.718204 8.072417 9.857035 7.990534 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478312 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651630 4.331889 47 H 4.720232 6.816445 6.074746 4.766734 4.906390 48 H 3.315816 5.104015 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6469439357 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070919132 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 -0.000011 0.000012 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1151. Iteration 1 A*A^-1 deviation from orthogonality is 3.29D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1151. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2023 81. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.91D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000184 0.000005691 0.000002202 2 9 0.000002922 0.000004289 0.000001980 3 9 -0.000002689 -0.000002435 -0.000001313 4 8 -0.000001112 -0.000001341 -0.000000608 5 7 0.000004602 -0.000001340 -0.000000002 6 7 0.000004485 -0.000003660 -0.000000741 7 7 0.000007467 -0.000003117 -0.000000390 8 7 -0.000001450 0.000001270 0.000000286 9 7 -0.000003686 -0.000007443 -0.000003362 10 6 0.000006282 -0.000004594 -0.000001110 11 6 0.000006499 -0.000000982 0.000000574 12 6 0.000003190 0.000000573 0.000000597 13 6 0.000000233 0.000000909 0.000000241 14 6 -0.000001121 0.000003154 0.000001106 15 6 -0.000004048 0.000003397 0.000000803 16 6 -0.000000988 0.000003201 0.000001019 17 6 -0.000000192 0.000004055 0.000001554 18 6 -0.000001145 0.000001630 0.000000647 19 6 -0.000002946 -0.000006062 -0.000002427 20 6 -0.000001651 -0.000000228 -0.000000286 21 6 -0.000000839 -0.000000010 -0.000000200 22 6 -0.000001543 -0.000001785 -0.000000844 23 6 -0.000002817 -0.000003914 -0.000001912 24 6 -0.000003422 -0.000004219 -0.000002255 25 6 -0.000003003 -0.000002332 -0.000001267 26 6 0.000000094 0.000000901 0.000000279 27 6 -0.000001381 -0.000000806 -0.000000376 28 6 -0.000001381 -0.000000731 -0.000000440 29 6 -0.000000083 0.000001053 0.000000365 30 6 0.000001320 0.000002722 0.000001333 31 6 0.000001593 0.000002472 0.000001202 32 1 0.000006577 -0.000006695 -0.000001767 33 1 0.000006876 0.000000869 0.000001167 34 1 -0.000001315 -0.000001191 -0.000000633 35 1 -0.000000087 0.000004727 0.000001838 36 1 0.000000140 0.000004851 0.000001885 37 1 0.000000184 0.000001593 0.000000629 38 1 -0.000000755 -0.000001700 -0.000000737 39 1 -0.000004411 -0.000005893 -0.000002791 40 1 -0.000003520 -0.000002551 -0.000001402 41 1 -0.000002275 -0.000002264 -0.000001158 42 1 -0.000000178 0.000001053 0.000000371 43 1 0.000002413 0.000004166 0.000001881 44 1 0.000004134 0.000002338 0.000001424 45 1 0.000003139 0.000000083 0.000000390 46 1 -0.000005063 0.000001763 0.000000059 47 1 -0.000004996 0.000005044 0.000001334 48 1 -0.000004235 0.000003489 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007467 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000331 RMS 0.000000059 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= 2.41D-11 DEPred=-9.90D-12 R=-2.43D+00 Trust test=-2.43D+00 RLast= 8.04D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-7.90933271D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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-0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000056 0.000004 NO Predicted change in Energy=-4.183150D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103229 6.706976 2 9 0 -1.697985 11.030838 3.033296 3 9 0 2.321167 9.169686 -0.074224 4 8 0 1.177314 8.315327 4.492355 5 7 0 1.079623 11.286684 4.980774 6 7 0 2.365418 11.070354 5.325548 7 7 0 2.158561 13.025069 4.211878 8 7 0 -0.480506 7.326292 6.511771 9 7 0 3.577032 4.014957 12.028571 10 6 0 2.968279 12.140119 4.844151 11 6 0 0.977242 12.448364 4.315552 12 6 0 0.046895 10.313815 5.240852 13 6 0 0.063481 9.133617 4.239507 14 6 0 -1.258125 8.319255 4.395880 15 6 0 -1.262480 7.089574 3.487100 16 6 0 -1.427894 7.895384 5.824325 17 6 0 -2.170507 7.374903 8.072307 18 6 0 -0.877195 7.027855 7.795480 19 6 0 2.820718 4.525113 11.313054 20 6 0 0.069104 6.385312 8.712487 21 6 0 -0.209333 6.270788 10.078602 22 6 0 0.686398 5.659869 10.934076 23 6 0 1.889801 5.153176 10.432545 24 6 0 2.181328 5.264763 9.070359 25 6 0 1.275672 5.875424 8.223197 26 6 0 0.192756 9.629656 2.811895 27 6 0 1.221345 9.171613 1.995019 28 6 0 1.317717 9.627941 0.693636 29 6 0 0.424071 10.533377 0.153377 30 6 0 -0.604303 11.000339 0.960168 31 6 0 -0.697948 10.542399 2.259031 32 1 0 4.028969 12.289482 4.960345 33 1 0 0.037482 12.824254 3.946755 34 1 0 0.991858 7.854082 5.328299 35 1 0 -2.085134 8.975066 4.125301 36 1 0 -2.727330 7.232289 8.982042 37 1 0 -1.127508 6.672626 10.482534 38 1 0 0.464547 5.578011 11.988023 39 1 0 3.110606 4.872176 8.683943 40 1 0 1.494840 5.956588 7.169147 41 1 0 1.937691 8.464739 2.381718 42 1 0 0.534563 10.864812 -0.868158 43 1 0 -1.328853 11.713546 0.596314 44 1 0 -0.907578 10.831527 5.209429 45 1 0 0.199111 9.921054 6.243299 46 1 0 -0.412055 6.452172 3.721680 47 1 0 -2.178005 6.518100 3.627612 48 1 0 -1.197642 7.387395 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849519 0.000000 3 F 8.626088 5.410559 0.000000 4 O 4.647038 4.215471 4.784555 0.000000 5 N 5.382564 3.401946 5.619263 3.012816 0.000000 6 N 6.201922 4.665536 5.724686 3.113836 1.348680 7 N 7.487659 4.498773 5.767243 4.819044 2.185702 8 N 2.551101 5.225486 7.390724 2.793671 4.523567 9 N 9.328373 12.568348 13.214616 9.002577 10.430077 10 C 7.364335 5.126765 5.782096 4.237965 2.077026 11 C 6.296985 3.287917 5.641454 4.141652 1.342573 12 C 3.966804 2.903795 5.893333 2.414964 1.442444 13 C 3.993437 2.856073 4.868955 1.405047 2.493536 14 C 2.844648 3.066398 5.789335 2.437352 3.822669 15 C 3.752996 3.991136 5.463737 2.909571 5.033115 16 C 1.731165 4.206408 7.104378 2.955944 4.301178 17 C 1.711870 6.243459 9.474300 4.990828 5.951719 18 C 2.538385 6.275027 8.760662 4.097466 5.467113 19 C 8.171588 11.458513 12.308196 7.974235 9.425922 20 C 3.975442 7.546968 9.488457 4.771017 6.242618 21 C 4.688199 8.631946 10.857574 6.108117 7.266944 22 C 6.059625 9.846569 11.669360 6.984857 8.201066 23 C 6.749035 10.107819 11.256582 6.767031 8.246097 24 C 6.283984 9.205587 9.944415 5.592147 7.362200 25 C 4.971893 7.896582 8.988461 4.458922 6.311377 26 C 5.204100 2.363733 3.615437 2.349629 2.869898 27 C 6.352214 3.613478 2.343370 2.640426 3.661740 28 C 7.503052 4.066520 1.344068 4.021558 4.603006 29 C 7.740917 3.611721 2.347430 4.930908 4.929603 30 C 6.833817 2.344127 3.602726 4.781191 4.368395 31 C 5.531194 1.355778 4.055055 3.669359 3.334908 32 H 8.283817 6.172172 6.164138 4.913742 3.115231 33 H 6.208927 2.657553 5.894010 4.682661 2.125882 34 H 4.138764 4.753322 5.717091 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348665 4.011372 36 H 2.442370 7.132749 10.547834 6.047852 6.851362 37 H 4.410476 8.649312 11.383050 6.625174 7.512012 38 H 6.753047 10.704999 12.721831 8.011616 9.059184 39 H 7.106782 9.642690 9.787609 5.758673 7.680121 40 H 4.915166 7.283366 7.967010 3.581856 5.776790 41 H 6.501279 4.497505 2.583729 2.248395 3.931252 42 H 8.764865 4.498131 2.587612 5.970603 5.889403 43 H 7.269880 2.557583 4.499277 5.745250 5.020604 44 H 3.696788 2.323794 6.411201 3.345480 2.051443 45 H 3.624898 3.890335 6.706621 2.569250 2.057721 46 H 4.223817 4.805380 5.409647 2.567368 5.213725 47 H 3.538376 4.576946 6.401332 3.903328 5.931490 48 H 4.648455 3.724850 4.678739 3.271836 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688067 0.000000 9 N 9.806995 12.012280 7.606815 0.000000 10 C 1.318931 1.355931 6.152073 10.862997 0.000000 11 C 2.201372 1.318656 5.760558 11.720577 2.082946 12 C 2.440303 3.587314 3.289176 9.910127 3.468032 13 C 3.198336 4.419675 2.953901 9.960685 4.224038 14 C 4.643586 5.818272 2.463262 10.008181 5.715106 15 C 5.691059 6.889045 3.133074 10.287414 6.726731 16 C 4.971763 6.463460 1.301534 8.865645 6.189091 17 C 6.463410 8.097415 2.300813 7.744383 7.715918 18 C 5.740810 7.617387 1.376348 6.843738 7.045087 19 C 8.882437 11.095693 6.465060 1.159412 9.992836 20 C 6.220453 8.289010 2.455741 5.377784 7.515785 21 C 7.228880 9.254496 3.729599 4.819514 8.482083 22 C 7.971703 10.079751 4.867794 3.501346 9.180839 23 C 7.830749 10.036714 5.070825 2.586424 9.011694 24 C 6.911034 9.155748 4.228669 3.501574 8.108677 25 C 6.047414 8.245459 2.849238 4.820629 7.316370 26 C 3.621398 4.165715 4.409971 11.310406 4.258640 27 C 4.000818 4.543343 5.167451 11.524431 4.470051 28 C 4.963148 4.962411 6.510137 12.848768 5.124662 29 C 5.550543 5.068375 7.178637 13.908674 5.572969 30 C 5.280217 4.722984 6.658396 13.740039 5.398867 31 C 4.366518 4.258746 5.336330 12.503074 4.762014 32 H 2.094528 2.144695 6.882990 10.891824 1.077439 33 H 3.224364 2.146997 6.088941 12.467874 3.140531 34 H 3.497296 5.417260 1.961383 8.143442 4.744549 35 H 5.063422 5.866769 3.314895 10.914417 6.005938 36 H 7.350972 8.954480 3.340553 7.705683 8.581893 37 H 7.624635 9.511725 4.075887 5.620154 8.857782 38 H 8.841251 10.899394 5.825715 3.483152 10.018225 39 H 7.088831 9.347482 4.861800 3.484094 8.221146 40 H 5.505213 7.690864 2.492033 5.632003 6.768506 41 H 3.954531 4.918829 4.919458 10.749408 4.542477 42 H 6.461909 5.754203 8.247111 14.916526 6.338759 43 H 6.035478 5.191768 7.413523 14.629849 6.057345 44 H 3.283752 3.899736 3.763663 10.633817 4.107080 45 H 2.618405 4.195358 2.695691 8.930941 3.814466 46 H 5.622664 7.074697 2.924615 9.531908 6.711135 47 H 6.651969 7.841417 3.442825 10.486291 7.718244 48 H 5.879942 6.795550 4.132799 11.228125 6.761140 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439228 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866798 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892101 2.503810 1.499647 2.477763 17 C 7.054186 4.644482 4.772226 3.903890 4.682954 18 C 6.703040 4.263519 4.238401 3.656514 4.326013 19 C 10.730393 8.835994 8.881201 8.881427 9.192090 20 C 7.544425 5.242698 5.249834 4.912715 5.438177 21 C 8.531304 6.309956 6.508859 6.131028 6.725134 22 C 9.485416 7.381123 7.567841 7.321305 7.829409 23 C 9.564002 7.548654 7.585057 7.508317 7.869290 24 C 8.698399 6.686842 6.541441 6.558240 6.809004 25 C 7.652600 5.486674 5.287250 5.200076 5.508810 26 C 3.289608 2.527683 1.516853 2.516190 3.004268 27 C 4.022631 3.635847 2.525830 3.555055 3.567993 28 C 4.603150 4.771015 3.793503 4.696193 4.572107 29 C 4.614854 5.106160 4.334260 5.072569 5.081136 30 C 3.982043 4.384019 3.832055 4.406791 4.702410 31 C 3.266228 3.081931 2.546905 3.134053 3.707944 32 H 3.123146 4.454084 5.119003 6.635864 7.563659 33 H 1.077243 2.824372 3.702321 4.709068 5.898113 34 H 4.704604 2.636454 1.919522 2.479559 3.009407 35 H 4.634451 2.753588 2.157482 1.089609 2.153867 36 H 7.918802 5.584678 5.821968 4.936896 5.688633 37 H 8.707513 6.489431 6.815447 6.306806 7.009149 38 H 10.311713 8.253884 8.534794 8.253645 8.805291 39 H 9.001817 7.131104 6.870070 7.025357 7.144783 40 H 7.110139 4.979990 4.552483 4.566401 4.737504 41 H 4.531164 3.894719 2.722396 3.780377 3.654318 42 H 5.438240 6.153163 5.413612 6.115855 6.037388 43 H 4.437428 5.042188 4.676268 5.095382 5.453638 44 H 2.639265 1.086292 2.183255 2.663880 4.134560 45 H 3.272459 1.087350 2.157228 2.846445 4.213094 46 H 6.183619 4.175021 2.772080 2.157864 1.088362 47 H 6.752545 4.686168 3.498514 2.163463 1.088353 48 H 5.818355 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586474 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305751 5.195469 4.257324 1.427012 2.791362 24 C 5.521176 4.938347 3.753449 2.446544 2.417684 25 C 4.140542 3.761297 2.479087 3.709140 1.398283 26 C 3.835223 6.192000 5.722786 10.258276 6.734838 27 C 4.828126 7.187924 6.530307 10.534406 7.363118 28 C 6.071581 8.466917 7.874914 11.877284 8.739316 29 C 6.522916 8.911636 8.507862 12.898897 9.517921 30 C 5.829156 8.135066 7.910536 12.682332 9.047121 31 C 4.500092 6.782009 6.560214 11.426463 7.714716 32 H 7.059172 8.501230 7.732603 10.104563 8.038553 33 H 5.474153 7.182675 7.017660 11.440476 8.010816 34 H 2.470414 4.214232 3.203590 7.088303 3.802826 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825379 2.718498 2.721968 4.570565 2.155806 38 H 6.851477 5.050264 4.634624 2.667530 3.396653 39 H 6.157530 5.876045 4.619402 2.667716 3.397224 40 H 3.756308 4.032628 2.677024 4.580287 2.144394 41 H 4.847975 7.102664 6.268734 9.801487 6.920568 42 H 7.580110 9.971399 9.579870 13.921214 10.586375 43 H 6.474587 8.684623 8.601609 13.555110 9.809007 44 H 3.044629 4.662544 4.599620 9.535475 5.744054 45 H 2.631734 3.929790 3.455185 7.854389 4.314541 46 H 2.745160 4.782420 4.140484 8.473094 5.014393 47 H 2.699097 4.526531 4.395802 9.382176 5.560853 48 H 3.427877 5.713630 5.374975 10.150529 6.475048 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015529 9.053878 8.999619 7.885118 6.674515 27 C 8.706660 9.619005 9.369446 8.139132 7.046844 28 C 10.083647 11.000489 10.732994 9.484336 8.412933 29 C 10.820396 11.833992 11.694282 10.505181 9.356482 30 C 10.279615 11.387070 11.407708 10.316578 9.085739 31 C 8.923626 10.050469 10.126525 9.085036 7.826053 32 H 8.965737 9.529429 9.243802 8.345818 7.704998 33 H 8.978217 10.028567 10.214793 9.380474 8.252715 34 H 5.149278 6.027654 5.844187 4.703448 3.517964 35 H 6.802466 8.064202 8.377845 7.511502 6.139670 36 H 2.909852 4.235148 5.267312 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863054 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286444 9.087126 8.705433 7.418701 6.423838 42 H 11.894957 12.899892 12.734416 11.525906 10.396921 43 H 10.990484 12.148151 12.253556 11.212387 9.951712 44 H 6.707961 7.877715 8.206702 7.445602 6.197769 45 H 5.310445 6.355985 6.568172 5.796767 4.630994 46 H 6.362739 7.338460 7.212603 6.061678 4.841974 47 H 6.749230 7.894668 8.044699 7.085064 5.784489 48 H 7.780703 8.868324 8.852731 7.736697 6.467157 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138779 5.137803 5.713098 6.259884 6.255439 33 H 3.393740 4.307272 4.736897 4.448290 3.557844 34 H 3.181747 3.591560 4.973214 5.854983 5.614911 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234984 8.256603 9.528863 9.938503 9.113501 37 H 8.326213 9.154232 10.513588 11.135721 10.472741 38 H 10.034492 10.646448 12.028841 12.830283 12.335221 39 H 8.101136 8.172892 9.469781 10.584764 10.536206 40 H 5.845725 6.097769 7.445968 8.444796 8.270263 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263413 45 H 3.443760 4.433340 5.668858 6.124761 5.451770 46 H 3.360046 3.611746 4.716638 5.485265 5.324353 47 H 3.995958 4.611081 5.522626 5.912999 5.448142 48 H 2.664145 3.038887 3.795299 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717792 0.000000 33 H 2.931916 4.152748 0.000000 34 H 4.416209 5.388154 5.246151 0.000000 35 H 2.804243 7.004635 4.399275 3.488796 0.000000 36 H 7.763640 9.348627 8.016756 5.250603 5.199772 37 H 9.098663 9.414505 9.050753 5.696814 6.828814 38 H 10.984072 10.350711 10.832932 7.057655 8.936625 39 H 9.377420 8.350150 9.752978 4.963991 8.038075 40 H 7.067335 7.169809 7.724800 2.691133 5.585019 41 H 3.358320 5.064723 5.006545 3.154336 4.414027 42 H 3.376735 6.943487 5.222058 6.904324 5.947149 43 H 2.129379 6.934171 3.784970 6.532446 4.530450 44 H 2.971934 5.153365 2.541346 3.533719 2.451208 45 H 4.131002 4.682226 3.705240 2.395422 3.255546 46 H 4.353278 7.438493 6.391883 2.552949 3.054030 47 H 4.500951 8.579718 6.691622 3.837345 2.508585 48 H 3.199573 7.595351 5.774848 3.652630 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263654 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304007 4.943497 4.291478 0.000000 40 H 4.768724 4.285786 4.942307 2.466020 0.000000 41 H 8.175918 8.844791 10.138267 7.348488 5.422768 42 H 10.993708 12.213727 13.900956 11.566776 9.466312 43 H 9.610299 11.099044 13.062623 11.485769 9.182481 44 H 5.522556 6.719410 8.685132 7.983227 5.777296 45 H 4.826410 5.503029 7.206549 6.318601 4.272365 46 H 5.800042 6.802178 8.358529 6.287255 3.970753 47 H 5.429709 6.936669 8.818352 7.499664 5.132987 48 H 6.718222 8.072421 9.857023 7.990470 5.625069 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246434 4.715534 0.000000 45 H 4.478316 7.181645 6.118508 1.767090 0.000000 46 H 3.371532 6.436932 6.187931 4.651633 4.331885 47 H 4.720234 6.816442 6.074742 4.766737 4.906382 48 H 3.315816 5.104013 4.705298 4.427658 4.776951 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468084875 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069564686 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000009 0.000023 -0.000026 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3443. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2848 819. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000037 0.000005706 0.000002214 2 9 0.000002851 0.000004290 0.000002052 3 9 -0.000002812 -0.000002399 -0.000001205 4 8 -0.000000987 -0.000001337 -0.000000735 5 7 0.000004959 -0.000001195 0.000000277 6 7 0.000004719 -0.000003790 -0.000001107 7 7 0.000007408 -0.000002985 -0.000000109 8 7 -0.000001513 0.000001238 0.000000388 9 7 -0.000003645 -0.000007427 -0.000003327 10 6 0.000006165 -0.000004847 -0.000000980 11 6 0.000006301 -0.000000954 0.000000174 12 6 0.000003087 0.000000616 0.000000642 13 6 0.000000253 0.000000570 0.000000459 14 6 -0.000001134 0.000003238 0.000001050 15 6 -0.000004062 0.000003361 0.000000815 16 6 -0.000000717 0.000003097 0.000001280 17 6 -0.000000297 0.000003964 0.000001450 18 6 -0.000001005 0.000001844 0.000000373 19 6 -0.000003292 -0.000005868 -0.000002726 20 6 -0.000001596 -0.000000256 -0.000000331 21 6 -0.000000893 -0.000000057 -0.000000084 22 6 -0.000001323 -0.000001938 -0.000000902 23 6 -0.000002616 -0.000003999 -0.000001927 24 6 -0.000003435 -0.000004202 -0.000001919 25 6 -0.000002889 -0.000002351 -0.000001252 26 6 0.000000229 0.000000806 0.000000480 27 6 -0.000001099 -0.000000925 -0.000000646 28 6 -0.000001358 -0.000000712 -0.000000468 29 6 -0.000000031 0.000000974 0.000000421 30 6 0.000001454 0.000002756 0.000001063 31 6 0.000001236 0.000002852 0.000001169 32 1 0.000006593 -0.000006701 -0.000001801 33 1 0.000006815 0.000000930 0.000001177 34 1 -0.000001344 -0.000001185 -0.000000572 35 1 -0.000000173 0.000004815 0.000001798 36 1 0.000000098 0.000004875 0.000001882 37 1 0.000000137 0.000001521 0.000000632 38 1 -0.000000806 -0.000001725 -0.000000751 39 1 -0.000004452 -0.000005805 -0.000002788 40 1 -0.000003502 -0.000002504 -0.000001382 41 1 -0.000002320 -0.000002270 -0.000001150 42 1 -0.000000200 0.000001051 0.000000418 43 1 0.000002433 0.000004149 0.000001925 44 1 0.000003978 0.000002362 0.000001365 45 1 0.000003116 0.000000068 0.000000432 46 1 -0.000005038 0.000001777 0.000000079 47 1 -0.000005002 0.000005045 0.000001339 48 1 -0.000004255 0.000003527 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007427 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000066 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -6.82D-12 DEPred=-4.18D-11 R= 1.63D-01 Trust test= 1.63D-01 RLast= 1.63D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-1.02914614D-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: 0.46712 0.53288 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002978 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 -0.00000 2.20822 A48 2.11560 0.00000 -0.00000 0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 -0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 -0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 -0.00000 0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 -0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 -0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13292 -0.00000 -0.00001 -0.00000 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 -0.00000 -0.00000 -0.00000 -3.12097 D5 1.24373 0.00000 -0.00001 -0.00000 -0.00001 1.24372 D6 -0.85109 -0.00000 -0.00001 -0.00000 -0.00001 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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 0.000030 0.000004 NO Predicted change in Energy=-3.899280D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103201 6.706966 2 9 0 -1.697974 11.030851 3.033312 3 9 0 2.321150 9.169682 -0.074235 4 8 0 1.177310 8.315309 4.492344 5 7 0 1.079641 11.286670 4.980770 6 7 0 2.365441 11.070326 5.325515 7 7 0 2.158576 13.025059 4.211879 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577040 4.014999 12.028591 10 6 0 2.968300 12.140094 4.844122 11 6 0 0.977254 12.448360 4.315566 12 6 0 0.046910 10.313804 5.240854 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258129 8.319258 4.395881 15 6 0 -1.262498 7.089581 3.487094 16 6 0 -1.427897 7.895381 5.824324 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027847 7.795477 19 6 0 2.820723 4.525145 11.313069 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209357 6.270753 10.078596 22 6 0 0.686376 5.659845 10.934075 23 6 0 1.889804 5.153196 10.432556 24 6 0 2.181351 5.264817 9.070377 25 6 0 1.275691 5.875468 8.223211 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995013 28 6 0 1.317707 9.627941 0.693632 29 6 0 0.424066 10.533387 0.153380 30 6 0 -0.604301 11.000354 0.960179 31 6 0 -0.697944 10.542408 2.259039 32 1 0 4.028993 12.289448 4.960296 33 1 0 0.037490 12.824262 3.946793 34 1 0 0.991857 7.854070 5.328292 35 1 0 -2.085135 8.975077 4.125308 36 1 0 -2.727348 7.232251 8.982028 37 1 0 -1.127551 6.672556 10.482521 38 1 0 0.464509 5.577960 11.988017 39 1 0 3.110647 4.872265 8.683970 40 1 0 1.494877 5.956657 7.169166 41 1 0 1.937678 8.464726 2.381705 42 1 0 0.534556 10.864827 -0.868153 43 1 0 -1.328846 11.713569 0.596331 44 1 0 -0.907560 10.831522 5.209441 45 1 0 0.199133 9.921040 6.243299 46 1 0 -0.412076 6.452173 3.721667 47 1 0 -2.178026 6.518113 3.627610 48 1 0 -1.197665 7.387407 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382593 3.401937 5.619258 3.012820 0.000000 6 N 6.201958 4.665522 5.724658 3.113832 1.348680 7 N 7.487686 4.498762 5.767247 4.819055 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523559 9 N 9.328374 12.568333 13.214629 9.002577 10.430052 10 C 7.364368 5.126749 5.782075 4.237967 2.077026 11 C 6.297008 3.287910 5.641467 4.141664 1.342573 12 C 3.966830 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752980 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955945 4.301182 17 C 1.711870 6.243464 9.474304 4.990837 5.951741 18 C 2.538386 6.275025 8.760667 4.097471 5.467118 19 C 8.171588 11.458499 12.308208 7.974236 9.425900 20 C 3.975442 7.546961 9.488464 4.771021 6.242613 21 C 4.688198 8.631949 10.857589 6.108132 7.266964 22 C 6.059624 9.846567 11.669376 6.984870 8.201076 23 C 6.749036 10.107808 11.256593 6.767032 8.246080 24 C 6.283986 9.205567 9.944418 5.592137 7.362158 25 C 4.971895 7.896563 8.988461 4.458909 6.311336 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740921 3.611721 2.347430 4.930907 4.929595 30 C 6.833823 2.344127 3.602726 4.781191 4.368385 31 C 5.531202 1.355778 4.055056 3.669359 3.334899 32 H 8.283853 6.172154 6.164104 4.913742 3.115231 33 H 6.208944 2.657556 5.894042 4.682678 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132755 10.547837 6.047861 6.851390 37 H 4.410474 8.649325 11.383070 6.625198 7.512057 38 H 6.753046 10.705003 12.721851 8.011634 9.059209 39 H 7.106784 9.642663 9.787607 5.758652 7.680056 40 H 4.915171 7.283339 7.967002 3.581825 5.776724 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889395 43 H 7.269886 2.557583 4.499277 5.745250 5.020593 44 H 3.696812 2.323795 6.411202 3.345480 2.051443 45 H 3.624934 3.890335 6.706619 2.569250 2.057722 46 H 4.223803 4.805379 5.409645 2.567366 5.213725 47 H 3.538349 4.576947 6.401333 3.903327 5.931490 48 H 4.648440 3.724849 4.678741 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688061 0.000000 9 N 9.806979 12.012253 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862979 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289165 9.910103 3.468032 13 C 3.198328 4.419679 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463264 10.008185 5.715103 15 C 5.691051 6.889046 3.133085 10.287436 6.726727 16 C 4.971771 6.463464 1.301534 8.865646 6.189097 17 C 6.463445 8.097437 2.300813 7.744383 7.715950 18 C 5.740826 7.617393 1.376349 6.843739 7.045100 19 C 8.882425 11.095670 6.465061 1.159412 9.992822 20 C 6.220460 8.289007 2.455742 5.377784 7.515791 21 C 7.228919 9.254519 3.729601 4.819513 8.482121 22 C 7.971732 10.079766 4.867796 3.501346 9.180867 23 C 7.830742 10.036697 5.070826 2.586424 9.011686 24 C 6.910992 9.155703 4.228669 3.501574 8.108634 25 C 6.047375 8.245419 2.849238 4.820629 7.316331 26 C 3.621379 4.165715 4.409970 11.310403 4.258627 27 C 4.000794 4.543348 5.167452 11.524436 4.470036 28 C 4.963120 4.962412 6.510139 12.848774 5.124640 29 C 5.550515 5.068369 7.178637 13.908675 5.572943 30 C 5.280192 4.722973 6.658394 13.740034 5.398842 31 C 4.366498 4.258738 5.336328 12.503067 4.761995 32 H 2.094528 2.144695 6.882989 10.891811 1.077439 33 H 3.224364 2.146997 6.088930 12.467838 3.140531 34 H 3.497291 5.417264 1.961384 8.143442 4.744549 35 H 5.063417 5.866765 3.314894 10.914416 6.005932 36 H 7.351014 8.954507 3.340553 7.705684 8.581933 37 H 7.624702 9.511776 4.075890 5.620154 8.857849 38 H 8.841298 10.899425 5.825717 3.483152 10.018273 39 H 7.088759 9.347411 4.861800 3.484095 8.221072 40 H 5.505138 7.690797 2.492031 5.632002 6.768433 41 H 3.954510 4.918839 4.919461 10.749417 4.542467 42 H 6.461880 5.754195 8.247112 14.916529 6.338730 43 H 6.035454 5.191753 7.413521 14.629842 6.057319 44 H 3.283754 3.899734 3.763648 10.633787 4.107080 45 H 2.618412 4.195357 2.695678 8.930912 3.814470 46 H 5.622657 7.074701 2.924631 9.531938 6.711132 47 H 6.651964 7.841418 3.442838 10.486317 7.718240 48 H 5.879930 6.795551 4.132809 11.228149 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054201 4.644499 4.772233 3.903890 4.682946 18 C 6.703040 4.263519 4.238403 3.656515 4.326017 19 C 10.730366 8.835972 8.881195 8.881431 9.192111 20 C 7.544416 5.242689 5.249833 4.912716 5.438188 21 C 8.531318 6.309967 6.508869 6.131032 6.725138 22 C 9.485421 7.381126 7.567847 7.321309 7.829418 23 C 9.563980 7.548635 7.585053 7.508320 7.869309 24 C 8.698354 6.686805 6.541426 6.558243 6.809031 25 C 7.652559 5.486637 5.287235 5.200078 5.508836 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022643 3.635847 2.525830 3.555055 3.567993 28 C 4.603160 4.771013 3.793503 4.696193 4.572107 29 C 4.614860 5.106159 4.334260 5.072569 5.081136 30 C 3.982043 4.384018 3.832055 4.406792 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702333 4.709073 5.898123 34 H 4.704608 2.636449 1.919521 2.479562 3.009413 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918821 5.584699 5.821977 4.936895 5.688623 37 H 8.707551 6.489462 6.815467 6.306811 7.009145 38 H 10.311731 8.253897 8.534805 8.253649 8.805296 39 H 9.001752 7.131050 6.870047 7.025359 7.144817 40 H 7.110076 4.979933 4.552454 4.566403 4.737540 41 H 4.531179 3.894718 2.722396 3.780376 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037389 43 H 4.437423 5.042186 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183625 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071582 8.466921 7.874917 11.877291 8.739320 29 C 6.522917 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910537 12.682328 9.047120 31 C 4.500093 6.782014 6.560215 11.426457 7.714713 32 H 7.059180 8.501267 7.732622 10.104555 8.038564 33 H 5.474153 7.182682 7.017654 11.440444 8.010801 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847976 7.102669 6.268739 9.801496 6.920575 42 H 7.580111 9.971402 9.579873 13.921217 10.586377 43 H 6.474587 8.684627 8.601609 13.555104 9.809005 44 H 3.044627 4.662555 4.599614 9.535447 5.744039 45 H 2.631741 3.929815 3.455187 7.854361 4.314531 46 H 2.745161 4.782415 4.140492 8.473123 5.014409 47 H 2.699095 4.526516 4.395804 9.382201 5.560864 48 H 3.427877 5.713623 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885107 6.674504 27 C 8.706673 9.619017 9.369451 8.139129 7.046839 28 C 10.083660 11.000502 10.733000 9.484334 8.412929 29 C 10.820406 11.834002 11.694284 10.505175 9.356476 30 C 10.279622 11.387075 11.407705 10.316567 9.085728 31 C 8.923633 10.050473 10.126520 9.085022 7.826040 32 H 8.965784 9.529468 9.243800 8.345777 7.704961 33 H 8.978219 10.028561 10.214766 9.380430 8.252674 34 H 5.149291 6.027665 5.844188 4.703438 3.517952 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235146 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087142 8.705442 7.418701 6.423836 42 H 11.894967 12.899902 12.734419 11.525902 10.396917 43 H 10.990489 12.148154 12.253551 11.212375 9.951700 44 H 6.707963 7.877709 8.206677 7.445562 6.197730 45 H 5.310458 6.355987 6.568149 5.796721 4.630949 46 H 6.362748 7.338475 7.212629 6.061714 4.842008 47 H 6.749228 7.894673 8.044721 7.085100 5.784523 48 H 7.780708 8.868334 8.852751 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138760 5.137779 5.713066 6.259848 6.255407 33 H 3.393762 4.307300 4.736927 4.448317 3.557865 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113506 37 H 8.326232 9.154252 10.513607 11.135739 10.472756 38 H 10.034505 10.646465 12.028858 12.830296 12.335231 39 H 8.101118 8.172881 9.469772 10.584752 10.536188 40 H 5.845703 6.097753 7.445956 8.444782 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360044 3.611744 4.716636 5.485263 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448144 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717769 0.000000 33 H 2.931934 4.152748 0.000000 34 H 4.416209 5.388154 5.246158 0.000000 35 H 2.804244 7.004629 4.399276 3.488797 0.000000 36 H 7.763646 9.348674 8.016764 5.250612 5.199770 37 H 9.098679 9.414584 9.050776 5.696836 6.828816 38 H 10.984081 10.350771 10.832937 7.057670 8.936626 39 H 9.377399 8.350072 9.752917 4.963971 8.038073 40 H 7.067313 7.169734 7.724744 2.691101 5.585017 41 H 3.358320 5.064705 5.006573 3.154338 4.414027 42 H 3.376735 6.943447 5.222084 6.904325 5.947149 43 H 2.129379 6.934138 3.784984 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533714 2.451207 45 H 4.131001 4.682231 3.705235 2.395416 3.255550 46 H 4.353277 7.438487 6.391895 2.552956 3.054030 47 H 4.500953 8.579712 6.691629 3.837350 2.508586 48 H 3.199574 7.595339 5.774863 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844813 10.138287 7.348481 5.422754 42 H 10.993711 12.213743 13.900970 11.566766 9.466300 43 H 9.610303 11.099057 13.062631 11.485749 9.182462 44 H 5.522571 6.719431 8.685135 7.983175 5.777243 45 H 4.826439 5.503066 7.206563 6.318538 4.272297 46 H 5.800034 6.802177 8.358540 6.287299 3.970800 47 H 5.429691 6.936653 8.818349 7.499711 5.133038 48 H 6.718212 8.072419 9.857030 7.990504 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371530 6.436931 6.187931 4.651631 4.331887 47 H 4.720233 6.816444 6.074744 4.766735 4.906386 48 H 3.315817 5.104014 4.705298 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468726509 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070206305 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 64. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3455. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000110 0.000005694 0.000002194 2 9 0.000002907 0.000004292 0.000002002 3 9 -0.000002709 -0.000002435 -0.000001294 4 8 -0.000001077 -0.000001353 -0.000000651 5 7 0.000004661 -0.000001259 0.000000060 6 7 0.000004614 -0.000003728 -0.000000836 7 7 0.000007432 -0.000003112 -0.000000277 8 7 -0.000001493 0.000001262 0.000000325 9 7 -0.000003610 -0.000007484 -0.000003290 10 6 0.000006250 -0.000004644 -0.000001099 11 6 0.000006429 -0.000000949 0.000000447 12 6 0.000003110 0.000000559 0.000000599 13 6 0.000000254 0.000000863 0.000000312 14 6 -0.000001122 0.000003163 0.000001083 15 6 -0.000004037 0.000003375 0.000000806 16 6 -0.000000898 0.000003183 0.000001079 17 6 -0.000000189 0.000004009 0.000001525 18 6 -0.000001116 0.000001697 0.000000587 19 6 -0.000003275 -0.000005849 -0.000002736 20 6 -0.000001646 -0.000000225 -0.000000318 21 6 -0.000000823 -0.000000049 -0.000000129 22 6 -0.000001364 -0.000001882 -0.000000895 23 6 -0.000002702 -0.000003978 -0.000001831 24 6 -0.000003440 -0.000004227 -0.000002040 25 6 -0.000002939 -0.000002358 -0.000001239 26 6 0.000000112 0.000000895 0.000000330 27 6 -0.000001308 -0.000000838 -0.000000445 28 6 -0.000001409 -0.000000701 -0.000000447 29 6 -0.000000059 0.000001021 0.000000385 30 6 0.000001370 0.000002723 0.000001265 31 6 0.000001522 0.000002558 0.000001192 32 1 0.000006582 -0.000006705 -0.000001779 33 1 0.000006873 0.000000879 0.000001185 34 1 -0.000001317 -0.000001186 -0.000000611 35 1 -0.000000119 0.000004756 0.000001831 36 1 0.000000122 0.000004858 0.000001884 37 1 0.000000152 0.000001573 0.000000630 38 1 -0.000000781 -0.000001702 -0.000000778 39 1 -0.000004442 -0.000005848 -0.000002796 40 1 -0.000003511 -0.000002530 -0.000001408 41 1 -0.000002287 -0.000002270 -0.000001156 42 1 -0.000000187 0.000001053 0.000000389 43 1 0.000002415 0.000004166 0.000001893 44 1 0.000004122 0.000002329 0.000001405 45 1 0.000003138 0.000000085 0.000000405 46 1 -0.000005069 0.000001776 0.000000062 47 1 -0.000005003 0.000005041 0.000001336 48 1 -0.000004243 0.000003501 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007484 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000017 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= -5.73D-11 DEPred=-3.90D-11 R= 1.47D+00 Trust test= 1.47D+00 RLast= 8.71D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-3.27783593D-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= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000937 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000056 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.194043D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103209 6.706968 2 9 0 -1.697976 11.030847 3.033308 3 9 0 2.321155 9.169684 -0.074232 4 8 0 1.177312 8.315314 4.492346 5 7 0 1.079635 11.286674 4.980771 6 7 0 2.365435 11.070334 5.325522 7 7 0 2.158569 13.025064 4.211879 8 7 0 -0.480506 7.326295 6.511772 9 7 0 3.577037 4.014986 12.028585 10 6 0 2.968293 12.140102 4.844129 11 6 0 0.977249 12.448362 4.315564 12 6 0 0.046906 10.313807 5.240854 13 6 0 0.063482 9.133612 4.239506 14 6 0 -1.258127 8.319257 4.395880 15 6 0 -1.262492 7.089579 3.487096 16 6 0 -1.427895 7.895381 5.824324 17 6 0 -2.170516 7.374883 8.072300 18 6 0 -0.877199 7.027849 7.795478 19 6 0 2.820720 4.525135 11.313065 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209349 6.270765 10.078598 22 6 0 0.686383 5.659854 10.934076 23 6 0 1.889802 5.153190 10.432553 24 6 0 2.181343 5.264799 9.070372 25 6 0 1.275685 5.875453 8.223207 26 6 0 0.192756 9.629655 2.811895 27 6 0 1.221339 9.171609 1.995015 28 6 0 1.317710 9.627942 0.693633 29 6 0 0.424068 10.533385 0.153380 30 6 0 -0.604301 11.000350 0.960176 31 6 0 -0.697945 10.542405 2.259037 32 1 0 4.028986 12.289459 4.960307 33 1 0 0.037485 12.824260 3.946785 34 1 0 0.991858 7.854073 5.328293 35 1 0 -2.085134 8.975073 4.125305 36 1 0 -2.727342 7.232262 8.982032 37 1 0 -1.127537 6.672580 10.482525 38 1 0 0.464521 5.577978 11.988019 39 1 0 3.110633 4.872235 8.683962 40 1 0 1.494865 5.956633 7.169160 41 1 0 1.937682 8.464730 2.381708 42 1 0 0.534558 10.864824 -0.868154 43 1 0 -1.328848 11.713563 0.596327 44 1 0 -0.907565 10.831522 5.209438 45 1 0 0.199127 9.921043 6.243299 46 1 0 -0.412069 6.452172 3.721671 47 1 0 -2.178019 6.518109 3.627610 48 1 0 -1.197657 7.387403 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382584 3.401939 5.619260 3.012819 0.000000 6 N 6.201948 4.665524 5.724664 3.113833 1.348680 7 N 7.487677 4.498763 5.767247 4.819053 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523562 9 N 9.328373 12.568337 13.214626 9.002577 10.430060 10 C 7.364358 5.126752 5.782079 4.237967 2.077026 11 C 6.297000 3.287911 5.641465 4.141662 1.342573 12 C 3.966822 2.903794 5.893332 2.414964 1.442444 13 C 3.993444 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789335 2.437351 3.822669 15 C 3.752985 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243461 9.474303 4.990834 5.951734 18 C 2.538386 6.275025 8.760666 4.097469 5.467117 19 C 8.171588 11.458503 12.308206 7.974236 9.425907 20 C 3.975442 7.546963 9.488463 4.771020 6.242615 21 C 4.688199 8.631947 10.857585 6.108127 7.266957 22 C 6.059624 9.846567 11.669372 6.984866 8.201073 23 C 6.749035 10.107811 11.256591 6.767032 8.246085 24 C 6.283986 9.205573 9.944419 5.592141 7.362172 25 C 4.971894 7.896569 8.988463 4.458914 6.311350 26 C 5.204105 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613478 2.343370 2.640425 3.661738 28 C 7.503054 4.066520 1.344068 4.021558 4.603002 29 C 7.740919 3.611721 2.347430 4.930908 4.929597 30 C 6.833821 2.344127 3.602726 4.781191 4.368387 31 C 5.531199 1.355778 4.055056 3.669359 3.334901 32 H 8.283843 6.172157 6.164111 4.913742 3.115231 33 H 6.208937 2.657555 5.894036 4.682675 2.125882 34 H 4.138771 4.753322 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348664 4.011370 36 H 2.442370 7.132753 10.547836 6.047859 6.851381 37 H 4.410475 8.649320 11.383064 6.625190 7.512042 38 H 6.753046 10.705000 12.721846 8.011628 9.059200 39 H 7.106784 9.642672 9.787610 5.758660 7.680078 40 H 4.915169 7.283348 7.967006 3.581836 5.776746 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889397 43 H 7.269884 2.557583 4.499277 5.745250 5.020595 44 H 3.696803 2.323795 6.411202 3.345480 2.051443 45 H 3.624924 3.890335 6.706619 2.569250 2.057721 46 H 4.223807 4.805379 5.409646 2.567366 5.213725 47 H 3.538357 4.576947 6.401333 3.903327 5.931490 48 H 4.648444 3.724850 4.678740 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688064 0.000000 9 N 9.806986 12.012263 7.606816 0.000000 10 C 1.318931 1.355931 6.152072 10.862987 0.000000 11 C 2.201372 1.318656 5.760551 11.720556 2.082946 12 C 2.440303 3.587314 3.289168 9.910109 3.468032 13 C 3.198330 4.419678 2.953898 9.960681 4.224036 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691053 6.889046 3.133082 10.287430 6.726728 16 C 4.971769 6.463463 1.301534 8.865646 6.189096 17 C 6.463436 8.097430 2.300813 7.744383 7.715942 18 C 5.740822 7.617391 1.376348 6.843739 7.045097 19 C 8.882431 11.095678 6.465060 1.159412 9.992829 20 C 6.220459 8.289008 2.455742 5.377784 7.515791 21 C 7.228908 9.254511 3.729600 4.819513 8.482110 22 C 7.971724 10.079761 4.867795 3.501346 9.180859 23 C 7.830746 10.036703 5.070826 2.586424 9.011690 24 C 6.911008 9.155719 4.228669 3.501574 8.108650 25 C 6.047390 8.245433 2.849238 4.820629 7.316346 26 C 3.621383 4.165715 4.409970 11.310404 4.258629 27 C 4.000799 4.543347 5.167452 11.524436 4.470039 28 C 4.963126 4.962412 6.510139 12.848773 5.124645 29 C 5.550521 5.068370 7.178638 13.908676 5.572948 30 C 5.280197 4.722975 6.658395 13.740036 5.398847 31 C 4.366502 4.258739 5.336328 12.503069 4.761999 32 H 2.094528 2.144695 6.882991 10.891819 1.077439 33 H 3.224364 2.146997 6.088933 12.467848 3.140531 34 H 3.497293 5.417263 1.961384 8.143442 4.744550 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351003 8.954498 3.340553 7.705683 8.581922 37 H 7.624682 9.511758 4.075889 5.620154 8.857829 38 H 8.841285 10.899415 5.825716 3.483152 10.018259 39 H 7.088785 9.347436 4.861800 3.484094 8.221099 40 H 5.505164 7.690821 2.492032 5.632002 6.768459 41 H 3.954515 4.918837 4.919461 10.749416 4.542470 42 H 6.461886 5.754197 8.247112 14.916529 6.338736 43 H 6.035458 5.191756 7.413521 14.629844 6.057324 44 H 3.283753 3.899734 3.763651 10.633795 4.107080 45 H 2.618410 4.195357 2.695682 8.930920 3.814469 46 H 5.622659 7.074701 2.924627 9.531929 6.711133 47 H 6.651965 7.841418 3.442834 10.486309 7.718241 48 H 5.879932 6.795551 4.132806 11.228142 6.761133 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365698 2.892103 2.503811 1.499647 2.477763 17 C 7.054196 4.644494 4.772231 3.903890 4.682948 18 C 6.703040 4.263519 4.238402 3.656515 4.326016 19 C 10.730374 8.835978 8.881197 8.881430 9.192105 20 C 7.544418 5.242691 5.249834 4.912716 5.438185 21 C 8.531312 6.309962 6.508866 6.131031 6.725137 22 C 9.485418 7.381124 7.567845 7.321307 7.829415 23 C 9.563987 7.548640 7.585054 7.508319 7.869304 24 C 8.698369 6.686816 6.541431 6.558242 6.809023 25 C 7.652573 5.486648 5.287240 5.200077 5.508828 26 C 3.289614 2.527682 1.516853 2.516190 3.004269 27 C 4.022641 3.635847 2.525830 3.555055 3.567993 28 C 4.603158 4.771014 3.793503 4.696193 4.572108 29 C 4.614859 5.106159 4.334260 5.072569 5.081137 30 C 3.982043 4.384018 3.832055 4.406791 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118999 6.635860 7.563653 33 H 1.077243 2.824373 3.702330 4.709072 5.898121 34 H 4.704607 2.636451 1.919521 2.479561 3.009411 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918814 5.584692 5.821974 4.936895 5.688626 37 H 8.707537 6.489450 6.815460 6.306809 7.009146 38 H 10.311723 8.253891 8.534801 8.253648 8.805295 39 H 9.001774 7.131067 6.870055 7.025359 7.144807 40 H 7.110097 4.979951 4.552464 4.566403 4.737529 41 H 4.531176 3.894718 2.722396 3.780377 3.654318 42 H 5.438244 6.153162 5.413612 6.115856 6.037389 43 H 4.437424 5.042187 4.676268 5.095382 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183624 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828127 7.187928 6.530310 10.534410 7.363121 28 C 6.071582 8.466919 7.874916 11.877290 8.739320 29 C 6.522916 8.911638 8.507864 12.898899 9.517922 30 C 5.829157 8.135069 7.910536 12.682329 9.047120 31 C 4.500093 6.782012 6.560214 11.426459 7.714714 32 H 7.059178 8.501257 7.732618 10.104561 8.038563 33 H 5.474152 7.182678 7.017654 11.440453 8.010804 34 H 2.470417 4.214239 3.203595 7.088304 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144395 41 H 4.847976 7.102668 6.268738 9.801494 6.920574 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684625 8.601609 13.555105 9.809005 44 H 3.044627 4.662550 4.599614 9.535454 5.744042 45 H 2.631739 3.929808 3.455186 7.854368 4.314533 46 H 2.745160 4.782416 4.140490 8.473114 5.014404 47 H 2.699096 4.526521 4.395804 9.382194 5.560861 48 H 3.427877 5.713625 5.374978 10.150544 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015535 9.053884 8.999618 7.885111 6.674508 27 C 8.706669 9.619013 9.369450 8.139131 7.046841 28 C 10.083656 11.000499 10.732999 9.484336 8.412932 29 C 10.820402 11.833999 11.694284 10.505178 9.356479 30 C 10.279620 11.387073 11.407706 10.316571 9.085732 31 C 8.923630 10.050471 10.126522 9.085027 7.826045 32 H 8.965772 9.529458 9.243804 8.345793 7.704976 33 H 8.978216 10.028560 10.214773 9.380444 8.252687 34 H 5.149287 6.027662 5.844188 4.703442 3.517956 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286455 9.087138 8.705440 7.418703 6.423838 42 H 11.894963 12.899899 12.734419 11.525905 10.396919 43 H 10.990486 12.148152 12.253553 11.212379 9.951704 44 H 6.707960 7.877709 8.206683 7.445574 6.197741 45 H 5.310453 6.355985 6.568155 5.796735 4.630962 46 H 6.362746 7.338471 7.212621 6.061703 4.841998 47 H 6.749229 7.894672 8.044715 7.085089 5.784513 48 H 7.780707 8.868332 8.852745 7.736716 6.467174 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138764 5.137784 5.713072 6.259855 6.255413 33 H 3.393758 4.307294 4.736922 4.448312 3.557860 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234988 8.256607 9.528866 9.938506 9.113504 37 H 8.326225 9.154245 10.513601 11.135733 10.472750 38 H 10.034500 10.646460 12.028853 12.830292 12.335227 39 H 8.101124 8.172886 9.469777 10.584757 10.536194 40 H 5.845711 6.097759 7.445962 8.444788 8.270251 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485265 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717773 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388155 5.246157 0.000000 35 H 2.804243 7.004630 4.399275 3.488797 0.000000 36 H 7.763643 9.348662 8.016759 5.250610 5.199771 37 H 9.098673 9.414561 9.050765 5.696830 6.828815 38 H 10.984077 10.350755 10.832932 7.057665 8.936625 39 H 9.377407 8.350101 9.752938 4.963978 8.038074 40 H 7.067321 7.169762 7.724763 2.691112 5.585018 41 H 3.358320 5.064709 5.006568 3.154338 4.414027 42 H 3.376735 6.943455 5.222079 6.904325 5.947149 43 H 2.129379 6.934145 3.784981 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533715 2.451207 45 H 4.131001 4.682230 3.705236 2.395417 3.255550 46 H 4.353278 7.438488 6.391892 2.552954 3.054030 47 H 4.500952 8.579713 6.691628 3.837349 2.508586 48 H 3.199574 7.595341 5.774860 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844807 10.138281 7.348485 5.422760 42 H 10.993710 12.213738 13.900965 11.566771 9.466306 43 H 9.610301 11.099052 13.062627 11.485756 9.182469 44 H 5.522565 6.719422 8.685131 7.983191 5.777259 45 H 4.826430 5.503053 7.206557 6.318557 4.272318 46 H 5.800037 6.802178 8.358537 6.287286 3.970786 47 H 5.429696 6.936659 8.818351 7.499696 5.133022 48 H 6.718215 8.072420 9.857028 7.990494 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371531 6.436932 6.187932 4.651632 4.331886 47 H 4.720234 6.816443 6.074744 4.766736 4.906385 48 H 3.315816 5.104014 4.705299 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468854070 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070333864 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000000 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3499. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3499. Iteration 1 A^-1*A deviation from orthogonality is 2.70D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.16D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000082 0.000005685 0.000002221 2 9 0.000002882 0.000004295 0.000002025 3 9 -0.000002782 -0.000002405 -0.000001235 4 8 -0.000001045 -0.000001334 -0.000000666 5 7 0.000004864 -0.000001243 0.000000142 6 7 0.000004617 -0.000003726 -0.000000943 7 7 0.000007415 -0.000003043 -0.000000264 8 7 -0.000001445 0.000001285 0.000000281 9 7 -0.000003644 -0.000007443 -0.000003324 10 6 0.000006190 -0.000004786 -0.000001019 11 6 0.000006375 -0.000000931 0.000000377 12 6 0.000003152 0.000000604 0.000000617 13 6 0.000000244 0.000000681 0.000000383 14 6 -0.000001141 0.000003191 0.000001082 15 6 -0.000004050 0.000003387 0.000000816 16 6 -0.000000848 0.000003140 0.000001171 17 6 -0.000000330 0.000004035 0.000001516 18 6 -0.000001083 0.000001746 0.000000454 19 6 -0.000003277 -0.000005862 -0.000002726 20 6 -0.000001606 -0.000000260 -0.000000288 21 6 -0.000000904 -0.000000038 -0.000000070 22 6 -0.000001332 -0.000001920 -0.000000910 23 6 -0.000002610 -0.000004016 -0.000001868 24 6 -0.000003444 -0.000004215 -0.000001956 25 6 -0.000002866 -0.000002368 -0.000001278 26 6 0.000000211 0.000000812 0.000000392 27 6 -0.000001207 -0.000000886 -0.000000543 28 6 -0.000001318 -0.000000764 -0.000000460 29 6 -0.000000063 0.000001019 0.000000395 30 6 0.000001374 0.000002766 0.000001162 31 6 0.000001342 0.000002719 0.000001184 32 1 0.000006595 -0.000006699 -0.000001786 33 1 0.000006831 0.000000907 0.000001173 34 1 -0.000001340 -0.000001176 -0.000000615 35 1 -0.000000127 0.000004777 0.000001811 36 1 0.000000114 0.000004857 0.000001891 37 1 0.000000150 0.000001552 0.000000619 38 1 -0.000000804 -0.000001712 -0.000000751 39 1 -0.000004452 -0.000005820 -0.000002796 40 1 -0.000003519 -0.000002508 -0.000001403 41 1 -0.000002311 -0.000002260 -0.000001153 42 1 -0.000000187 0.000001056 0.000000386 43 1 0.000002430 0.000004155 0.000001911 44 1 0.000004036 0.000002358 0.000001394 45 1 0.000003125 0.000000064 0.000000421 46 1 -0.000005047 0.000001768 0.000000070 47 1 -0.000005002 0.000005048 0.000001338 48 1 -0.000004245 0.000003512 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000029 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 3.18D-11 DEPred=-1.19D-12 R=-2.67D+01 Trust test=-2.67D+01 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-1.75699355D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002617 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 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D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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=-8.923946D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103185 6.706960 2 9 0 -1.697967 11.030859 3.033320 3 9 0 2.321140 9.169678 -0.074242 4 8 0 1.177308 8.315300 4.492338 5 7 0 1.079651 11.286663 4.980768 6 7 0 2.365454 11.070311 5.325498 7 7 0 2.158584 13.025053 4.211878 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577044 4.015021 12.028601 10 6 0 2.968312 12.140080 4.844107 11 6 0 0.977261 12.448358 4.315573 12 6 0 0.046919 10.313799 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258131 8.319260 4.395881 15 6 0 -1.262508 7.089586 3.487092 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170527 7.374860 8.072292 18 6 0 -0.877204 7.027842 7.795476 19 6 0 2.820726 4.525162 11.313077 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209371 6.270733 10.078593 22 6 0 0.686364 5.659830 10.934074 23 6 0 1.889805 5.153207 10.432562 24 6 0 2.181364 5.264848 9.070387 25 6 0 1.275703 5.875493 8.223218 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221332 9.171603 1.995009 28 6 0 1.317701 9.627940 0.693629 29 6 0 0.424063 10.533392 0.153382 30 6 0 -0.604300 11.000361 0.960184 31 6 0 -0.697942 10.542413 2.259044 32 1 0 4.029007 12.289429 4.960271 33 1 0 0.037495 12.824266 3.946811 34 1 0 0.991856 7.854063 5.328288 35 1 0 -2.085135 8.975083 4.125312 36 1 0 -2.727357 7.232229 8.982020 37 1 0 -1.127576 6.672515 10.482513 38 1 0 0.464487 5.577929 11.988012 39 1 0 3.110671 4.872316 8.683985 40 1 0 1.494899 5.956698 7.169177 41 1 0 1.937671 8.464718 2.381698 42 1 0 0.534552 10.864833 -0.868151 43 1 0 -1.328843 11.713581 0.596340 44 1 0 -0.907550 10.831519 5.209448 45 1 0 0.199144 9.921033 6.243299 46 1 0 -0.412087 6.452173 3.721660 47 1 0 -2.178038 6.518121 3.627609 48 1 0 -1.197677 7.387414 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382609 3.401933 5.619257 3.012822 0.000000 6 N 6.201977 4.665515 5.724645 3.113829 1.348680 7 N 7.487701 4.498756 5.767249 4.819060 2.185702 8 N 2.551101 5.225477 7.390729 2.793670 4.523555 9 N 9.328374 12.568325 13.214635 9.002577 10.430039 10 C 7.364386 5.126742 5.782065 4.237968 2.077026 11 C 6.297021 3.287906 5.641473 4.141670 1.342573 12 C 3.966845 2.903793 5.893332 2.414965 1.442444 13 C 3.993453 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752971 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301185 17 C 1.711870 6.243467 9.474305 4.990841 5.951754 18 C 2.538386 6.275024 8.760669 4.097473 5.467121 19 C 8.171589 11.458492 12.308215 7.974237 9.425889 20 C 3.975443 7.546958 9.488468 4.771023 6.242611 21 C 4.688198 8.631952 10.857597 6.108140 7.266977 22 C 6.059624 9.846568 11.669385 6.984877 8.201084 23 C 6.749036 10.107802 11.256598 6.767033 8.246071 24 C 6.283987 9.205556 9.944419 5.592130 7.362134 25 C 4.971896 7.896553 8.988461 4.458902 6.311314 26 C 5.204111 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833826 2.344127 3.602726 4.781191 4.368381 31 C 5.531207 1.355778 4.055056 3.669359 3.334895 32 H 8.283873 6.172145 6.164088 4.913741 3.115231 33 H 6.208954 2.657557 5.894057 4.682686 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011368 36 H 2.442369 7.132759 10.547839 6.047867 6.851405 37 H 4.410473 8.649334 11.383081 6.625212 7.512084 38 H 6.753045 10.705006 12.721863 8.011645 9.059224 39 H 7.106786 9.642648 9.787605 5.758640 7.680020 40 H 4.915173 7.283324 7.966996 3.581806 5.776685 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889391 43 H 7.269890 2.557584 4.499277 5.745250 5.020588 44 H 3.696826 2.323796 6.411203 3.345480 2.051443 45 H 3.624953 3.890335 6.706618 2.569250 2.057722 46 H 4.223795 4.805378 5.409642 2.567365 5.213725 47 H 3.538334 4.576948 6.401332 3.903326 5.931490 48 H 4.648431 3.724849 4.678741 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688058 0.000000 9 N 9.806970 12.012239 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862969 0.000000 11 C 2.201372 1.318656 5.760544 11.720531 2.082946 12 C 2.440303 3.587315 3.289159 9.910090 3.468032 13 C 3.198324 4.419680 2.953895 9.960676 4.224033 14 C 4.643580 5.818272 2.463264 10.008187 5.715101 15 C 5.691048 6.889047 3.133092 10.287448 6.726724 16 C 4.971774 6.463466 1.301534 8.865647 6.189101 17 C 6.463464 8.097450 2.300813 7.744383 7.715968 18 C 5.740834 7.617397 1.376349 6.843739 7.045108 19 C 8.882418 11.095658 6.465062 1.159412 9.992814 20 C 6.220464 8.289006 2.455742 5.377784 7.515794 21 C 7.228941 9.254534 3.729602 4.819513 8.482143 22 C 7.971749 10.079775 4.867797 3.501345 9.180883 23 C 7.830738 10.036688 5.070827 2.586424 9.011681 24 C 6.910969 9.155677 4.228669 3.501574 8.108609 25 C 6.047353 8.245395 2.849238 4.820629 7.316308 26 C 3.621369 4.165715 4.409969 11.310402 4.258620 27 C 4.000783 4.543350 5.167453 11.524439 4.470028 28 C 4.963107 4.962412 6.510140 12.848778 5.124629 29 C 5.550501 5.068365 7.178638 13.908676 5.572930 30 C 5.280179 4.722967 6.658393 13.740032 5.398830 31 C 4.366487 4.258733 5.336326 12.503064 4.761986 32 H 2.094528 2.144695 6.882989 10.891804 1.077439 33 H 3.224364 2.146997 6.088924 12.467820 3.140531 34 H 3.497289 5.417265 1.961385 8.143442 4.744549 35 H 5.063415 5.866763 3.314893 10.914416 6.005930 36 H 7.351037 8.954524 3.340553 7.705684 8.581956 37 H 7.624741 9.511807 4.075893 5.620153 8.857888 38 H 8.841325 10.899445 5.825719 3.483151 10.018300 39 H 7.088718 9.347370 4.861800 3.484095 8.221029 40 H 5.505094 7.690757 2.492031 5.632001 6.768391 41 H 3.954501 4.918843 4.919463 10.749423 4.542462 42 H 6.461866 5.754191 8.247112 14.916531 6.338716 43 H 6.035442 5.191745 7.413519 14.629837 6.057306 44 H 3.283755 3.899733 3.763640 10.633771 4.107080 45 H 2.618415 4.195357 2.695672 8.930896 3.814472 46 H 5.622653 7.074703 2.924640 9.531954 6.711130 47 H 6.651961 7.841418 3.442844 10.486331 7.718238 48 H 5.879924 6.795551 4.132815 11.228162 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054211 4.644509 4.772238 3.903890 4.682941 18 C 6.703041 4.263520 4.238404 3.656516 4.326020 19 C 10.730352 8.835960 8.881193 8.881433 9.192122 20 C 7.544412 5.242684 5.249833 4.912718 5.438194 21 C 8.531327 6.309974 6.508875 6.131034 6.725140 22 C 9.485425 7.381128 7.567851 7.321311 7.829422 23 C 9.563969 7.548626 7.585051 7.508322 7.869320 24 C 8.698329 6.686784 6.541418 6.558244 6.809046 25 C 7.652536 5.486616 5.287226 5.200079 5.508850 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022649 3.635846 2.525830 3.555054 3.567992 28 C 4.603165 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081136 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118995 6.635857 7.563648 33 H 1.077243 2.824373 3.702339 4.709075 5.898128 34 H 4.704609 2.636447 1.919520 2.479563 3.009417 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918834 5.584710 5.821982 4.936895 5.688617 37 H 8.707574 6.489481 6.815479 6.306814 7.009142 38 H 10.311743 8.253905 8.534812 8.253651 8.805298 39 H 9.001714 7.131020 6.870033 7.025360 7.144836 40 H 7.110039 4.979900 4.552437 4.566404 4.737560 41 H 4.531186 3.894718 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037388 43 H 4.437421 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846450 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734839 27 C 4.828128 7.187932 6.530312 10.534414 7.363124 28 C 6.071582 8.466923 7.874919 11.877294 8.739323 29 C 6.522917 8.911642 8.507865 12.898900 9.517924 30 C 5.829158 8.135073 7.910537 12.682326 9.047120 31 C 4.500093 6.782017 6.560215 11.426454 7.714713 32 H 7.059184 8.501287 7.732632 10.104550 8.038570 33 H 5.474153 7.182687 7.017651 11.440427 8.010793 34 H 2.470420 4.214246 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718492 2.721968 4.570563 2.155806 38 H 6.851479 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032635 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268742 9.801501 6.920579 42 H 7.580111 9.971403 9.579874 13.921219 10.586379 43 H 6.474588 8.684630 8.601609 13.555100 9.809004 44 H 3.044627 4.662562 4.599611 9.535433 5.744032 45 H 2.631745 3.929829 3.455189 7.854347 4.314526 46 H 2.745162 4.782412 4.140496 8.473138 5.014418 47 H 2.699094 4.526507 4.395805 9.382214 5.560869 48 H 3.427876 5.713619 5.374981 10.150563 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015544 9.053891 8.999617 7.885101 6.674497 27 C 8.706681 9.619024 9.369453 8.139126 7.046835 28 C 10.083667 11.000509 10.733003 9.484333 8.412927 29 C 10.820412 11.834007 11.694286 10.505172 9.356472 30 C 10.279627 11.387079 11.407704 10.316561 9.085722 31 C 8.923637 10.050476 10.126518 9.085015 7.826033 32 H 8.965811 9.529489 9.243798 8.345752 7.704939 33 H 8.978223 10.028560 10.214752 9.380405 8.252652 34 H 5.149299 6.027672 5.844189 4.703432 3.517944 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286468 9.087151 8.705447 7.418701 6.423834 42 H 11.894973 12.899908 12.734421 11.525900 10.396913 43 H 10.990493 12.148156 12.253548 11.212367 9.951693 44 H 6.707966 7.877708 8.206665 7.445541 6.197709 45 H 5.310467 6.355990 6.568136 5.796696 4.630923 46 H 6.362752 7.338482 7.212643 6.061734 4.842027 47 H 6.749226 7.894675 8.044732 7.085119 5.784542 48 H 7.780711 8.868340 8.852762 7.736740 6.467195 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137768 5.713050 6.259830 6.255392 33 H 3.393772 4.307313 4.736942 4.448331 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949811 4.038893 36 H 7.234994 8.256612 9.528870 9.938509 9.113509 37 H 8.326243 9.154263 10.513619 11.135749 10.472766 38 H 10.034512 10.646475 12.028868 12.830305 12.335237 39 H 8.101107 8.172874 9.469767 10.584745 10.536178 40 H 5.845690 6.097743 7.445948 8.444773 8.270234 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611742 4.716634 5.485262 5.324350 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388153 5.246160 0.000000 35 H 2.804244 7.004625 4.399276 3.488798 0.000000 36 H 7.763649 9.348700 8.016771 5.250618 5.199769 37 H 9.098689 9.414629 9.050792 5.696849 6.828817 38 H 10.984087 10.350806 10.832942 7.057679 8.936626 39 H 9.377387 8.350027 9.752883 4.963959 8.038071 40 H 7.067301 7.169690 7.724711 2.691082 5.585016 41 H 3.358320 5.064696 5.006587 3.154339 4.414026 42 H 3.376735 6.943428 5.222097 6.904326 5.947149 43 H 2.129379 6.934122 3.784991 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395413 3.255552 46 H 4.353276 7.438483 6.391900 2.552960 3.054030 47 H 4.500953 8.579709 6.691633 3.837354 2.508586 48 H 3.199574 7.595333 5.774869 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686211 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844826 10.138299 7.348476 5.422746 42 H 10.993713 12.213753 13.900978 11.566760 9.466293 43 H 9.610306 11.099066 13.062636 11.485738 9.182451 44 H 5.522580 6.719446 8.685139 7.983145 5.777213 45 H 4.826455 5.503089 7.206573 6.318503 4.272257 46 H 5.800030 6.802177 8.358545 6.287324 3.970827 47 H 5.429680 6.936643 8.818347 7.499737 5.133066 48 H 6.718207 8.072417 9.857033 7.990523 5.625121 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436929 6.187930 4.651631 4.331888 47 H 4.720232 6.816444 6.074745 4.766735 4.906388 48 H 3.315817 5.104014 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468916732 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070396523 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 -0.000011 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1024. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2255 1325. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1024. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000241 0.000005671 0.000002191 2 9 0.000002938 0.000004289 0.000001968 3 9 -0.000002680 -0.000002438 -0.000001328 4 8 -0.000001127 -0.000001333 -0.000000589 5 7 0.000004613 -0.000001242 -0.000000048 6 7 0.000004565 -0.000003715 -0.000000725 7 7 0.000007358 -0.000003156 -0.000000348 8 7 -0.000001418 0.000001279 0.000000220 9 7 -0.000003586 -0.000007505 -0.000003264 10 6 0.000006290 -0.000004621 -0.000001125 11 6 0.000006499 -0.000000912 0.000000553 12 6 0.000003162 0.000000530 0.000000588 13 6 0.000000263 0.000000892 0.000000210 14 6 -0.000001135 0.000003151 0.000001136 15 6 -0.000004048 0.000003409 0.000000816 16 6 -0.000001060 0.000003234 0.000000973 17 6 -0.000000250 0.000004069 0.000001536 18 6 -0.000001175 0.000001625 0.000000721 19 6 -0.000003378 -0.000005774 -0.000002841 20 6 -0.000001642 -0.000000230 -0.000000269 21 6 -0.000000832 -0.000000041 -0.000000103 22 6 -0.000001301 -0.000001891 -0.000000942 23 6 -0.000002658 -0.000004017 -0.000001763 24 6 -0.000003459 -0.000004250 -0.000001973 25 6 -0.000002898 -0.000002380 -0.000001264 26 6 0.000000105 0.000000918 0.000000245 27 6 -0.000001400 -0.000000803 -0.000000354 28 6 -0.000001360 -0.000000763 -0.000000401 29 6 -0.000000094 0.000001073 0.000000342 30 6 0.000001301 0.000002732 0.000001353 31 6 0.000001594 0.000002463 0.000001225 32 1 0.000006585 -0.000006699 -0.000001769 33 1 0.000006898 0.000000853 0.000001191 34 1 -0.000001308 -0.000001183 -0.000000640 35 1 -0.000000081 0.000004721 0.000001843 36 1 0.000000144 0.000004844 0.000001895 37 1 0.000000165 0.000001603 0.000000619 38 1 -0.000000784 -0.000001682 -0.000000782 39 1 -0.000004456 -0.000005859 -0.000002811 40 1 -0.000003528 -0.000002538 -0.000001432 41 1 -0.000002285 -0.000002256 -0.000001166 42 1 -0.000000175 0.000001058 0.000000358 43 1 0.000002414 0.000004168 0.000001881 44 1 0.000004131 0.000002336 0.000001419 45 1 0.000003148 0.000000084 0.000000407 46 1 -0.000005064 0.000001760 0.000000056 47 1 -0.000004996 0.000005041 0.000001331 48 1 -0.000004235 0.000003486 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007505 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000049 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= -1.18D-11 DEPred=-8.92D-12 R= 1.32D+00 Trust test= 1.32D+00 RLast= 7.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-4.95452325D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85109 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93435 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00002 -0.00002 -1.34748 D15 2.79713 -0.00000 0.00000 -0.00002 -0.00002 2.79711 D16 0.75015 -0.00000 0.00000 -0.00002 -0.00002 0.75014 D17 1.70791 -0.00000 0.00000 -0.00001 -0.00001 1.70790 D18 -0.43068 -0.00000 0.00000 -0.00001 -0.00001 -0.43069 D19 -2.47765 0.00000 0.00000 -0.00001 -0.00001 -2.47767 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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-0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000043 0.000004 NO Predicted change in Energy=-2.426421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103224 6.706973 2 9 0 -1.697981 11.030840 3.033301 3 9 0 2.321166 9.169689 -0.074226 4 8 0 1.177314 8.315321 4.492351 5 7 0 1.079626 11.286680 4.980773 6 7 0 2.365424 11.070348 5.325534 7 7 0 2.158557 13.025072 4.211881 8 7 0 -0.480506 7.326291 6.511770 9 7 0 3.577031 4.014965 12.028576 10 6 0 2.968280 12.140116 4.844139 11 6 0 0.977238 12.448366 4.315561 12 6 0 0.046899 10.313810 5.240853 13 6 0 0.063482 9.133614 4.239506 14 6 0 -1.258124 8.319254 4.395879 15 6 0 -1.262482 7.089573 3.487098 16 6 0 -1.427894 7.895381 5.824323 17 6 0 -2.170509 7.374899 8.072305 18 6 0 -0.877196 7.027853 7.795479 19 6 0 2.820717 4.525120 11.313058 20 6 0 0.069103 6.385312 8.712487 21 6 0 -0.209335 6.270788 10.078602 22 6 0 0.686396 5.659871 10.934078 23 6 0 1.889801 5.153180 10.432548 24 6 0 2.181329 5.264766 9.070363 25 6 0 1.275672 5.875426 8.223199 26 6 0 0.192757 9.629655 2.811895 27 6 0 1.221345 9.171612 1.995018 28 6 0 1.317717 9.627944 0.693636 29 6 0 0.424072 10.533382 0.153379 30 6 0 -0.604301 11.000344 0.960172 31 6 0 -0.697946 10.542401 2.259034 32 1 0 4.028972 12.289479 4.960324 33 1 0 0.037475 12.824258 3.946774 34 1 0 0.991859 7.854077 5.328296 35 1 0 -2.085133 8.975066 4.125301 36 1 0 -2.727333 7.232285 8.982040 37 1 0 -1.127512 6.672625 10.482533 38 1 0 0.464544 5.578013 11.988024 39 1 0 3.110608 4.872181 8.683948 40 1 0 1.494842 5.956589 7.169149 41 1 0 1.937690 8.464737 2.381715 42 1 0 0.534564 10.864820 -0.868155 43 1 0 -1.328850 11.713554 0.596320 44 1 0 -0.907574 10.831521 5.209434 45 1 0 0.199119 9.921048 6.243299 46 1 0 -0.412058 6.452170 3.721678 47 1 0 -2.178008 6.518101 3.627610 48 1 0 -1.197644 7.387395 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849518 0.000000 3 F 8.626089 5.410559 0.000000 4 O 4.647039 4.215471 4.784556 0.000000 5 N 5.382567 3.401940 5.619261 3.012819 0.000000 6 N 6.201930 4.665528 5.724672 3.113835 1.348680 7 N 7.487660 4.498766 5.767246 4.819051 2.185702 8 N 2.551101 5.225483 7.390726 2.793672 4.523566 9 N 9.328373 12.568342 13.214621 9.002577 10.430072 10 C 7.364340 5.126756 5.782086 4.237968 2.077026 11 C 6.296983 3.287912 5.641462 4.141660 1.342573 12 C 3.966806 2.903795 5.893333 2.414964 1.442444 13 C 3.993438 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789335 2.437352 3.822669 15 C 3.752994 3.991137 5.463739 2.909570 5.033115 16 C 1.731165 4.206406 7.104379 2.955945 4.301179 17 C 1.711870 6.243456 9.474302 4.990830 5.951721 18 C 2.538385 6.275024 8.760664 4.097467 5.467113 19 C 8.171587 11.458507 12.308201 7.974235 9.425918 20 C 3.975442 7.546964 9.488460 4.771018 6.242616 21 C 4.688199 8.631942 10.857577 6.108118 7.266943 22 C 6.059625 9.846564 11.669364 6.984859 8.201064 23 C 6.749035 10.107815 11.256586 6.767031 8.246094 24 C 6.283985 9.205583 9.944420 5.592148 7.362197 25 C 4.971893 7.896578 8.988465 4.458922 6.311374 26 C 5.204100 2.363733 3.615437 2.349629 2.869895 27 C 6.352215 3.613478 2.343370 2.640426 3.661739 28 C 7.503053 4.066520 1.344068 4.021558 4.603003 29 C 7.740917 3.611721 2.347430 4.930908 4.929599 30 C 6.833816 2.344127 3.602726 4.781191 4.368389 31 C 5.531194 1.355778 4.055055 3.669359 3.334903 32 H 8.283824 6.172161 6.164121 4.913744 3.115231 33 H 6.208922 2.657553 5.894027 4.682670 2.125882 34 H 4.138767 4.753322 5.717092 0.972596 3.451267 35 H 2.844880 2.359779 6.090105 3.348665 4.011370 36 H 2.442370 7.132747 10.547835 6.047854 6.851364 37 H 4.410476 8.649308 11.383052 6.625176 7.512012 38 H 6.753047 10.704994 12.721835 8.011617 9.059182 39 H 7.106782 9.642687 9.787615 5.758673 7.680117 40 H 4.915167 7.283363 7.967014 3.581855 5.776787 41 H 6.501280 4.497505 2.583729 2.248396 3.931252 42 H 8.764864 4.498131 2.587613 5.970603 5.889399 43 H 7.269879 2.557583 4.499278 5.745250 5.020597 44 H 3.696786 2.323795 6.411202 3.345479 2.051443 45 H 3.624905 3.890335 6.706620 2.569249 2.057721 46 H 4.223815 4.805381 5.409650 2.567367 5.213726 47 H 3.538373 4.576947 6.401334 3.903327 5.931490 48 H 4.648453 3.724852 4.678741 3.271835 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850200 6.688068 0.000000 9 N 9.806997 12.012278 7.606815 0.000000 10 C 1.318931 1.355931 6.152076 10.863001 0.000000 11 C 2.201372 1.318656 5.760556 11.720571 2.082946 12 C 2.440303 3.587314 3.289173 9.910119 3.468032 13 C 3.198333 4.419677 2.953900 9.960683 4.224037 14 C 4.643585 5.818272 2.463262 10.008181 5.715105 15 C 5.691056 6.889046 3.133076 10.287418 6.726730 16 C 4.971767 6.463460 1.301534 8.865645 6.189093 17 C 6.463419 8.097416 2.300813 7.744382 7.715925 18 C 5.740817 7.617388 1.376349 6.843738 7.045092 19 C 8.882440 11.095691 6.465059 1.159412 9.992840 20 C 6.220459 8.289010 2.455741 5.377783 7.515791 21 C 7.228888 9.254495 3.729599 4.819513 8.482090 22 C 7.971710 10.079751 4.867794 3.501345 9.180845 23 C 7.830753 10.036714 5.070825 2.586423 9.011698 24 C 6.911036 9.155747 4.228669 3.501573 8.108680 25 C 6.047416 8.245459 2.849239 4.820629 7.316373 26 C 3.621389 4.165715 4.409971 11.310405 4.258633 27 C 4.000806 4.543346 5.167452 11.524433 4.470044 28 C 4.963134 4.962412 6.510138 12.848770 5.124651 29 C 5.550528 5.068372 7.178638 13.908675 5.572955 30 C 5.280203 4.722977 6.658396 13.740037 5.398853 31 C 4.366507 4.258741 5.336329 12.503072 4.762004 32 H 2.094528 2.144695 6.882994 10.891832 1.077439 33 H 3.224364 2.146997 6.088937 12.467863 3.140531 34 H 3.497297 5.417265 1.961385 8.143442 4.744553 35 H 5.063420 5.866766 3.314895 10.914416 6.005935 36 H 7.350982 8.954480 3.340553 7.705682 8.581901 37 H 7.624645 9.511725 4.075887 5.620154 8.857791 38 H 8.841260 10.899394 5.825715 3.483151 10.018233 39 H 7.088830 9.347481 4.861801 3.484094 8.221147 40 H 5.505212 7.690865 2.492033 5.632002 6.768507 41 H 3.954521 4.918835 4.919461 10.749412 4.542473 42 H 6.461894 5.754199 8.247112 14.916528 6.338743 43 H 6.035465 5.191759 7.413522 14.629846 6.057330 44 H 3.283753 3.899735 3.763656 10.633806 4.107080 45 H 2.618408 4.195357 2.695688 8.930932 3.814468 46 H 5.622662 7.074701 2.924618 9.531913 6.711136 47 H 6.651967 7.841418 3.442828 10.486296 7.718243 48 H 5.879936 6.795551 4.132801 11.228128 6.761136 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365695 2.892101 2.503810 1.499647 2.477763 17 C 7.054183 4.644482 4.772226 3.903890 4.682953 18 C 6.703037 4.263517 4.238401 3.656515 4.326015 19 C 10.730387 8.835987 8.881199 8.881427 9.192093 20 C 7.544421 5.242693 5.249834 4.912715 5.438180 21 C 8.531300 6.309952 6.508859 6.131029 6.725136 22 C 9.485411 7.381118 7.567840 7.321305 7.829411 23 C 9.563997 7.548648 7.585055 7.508317 7.869294 24 C 8.698395 6.686836 6.541439 6.558241 6.809009 25 C 7.652597 5.486668 5.287249 5.200077 5.508815 26 C 3.289612 2.527682 1.516853 2.516191 3.004269 27 C 4.022638 3.635847 2.525830 3.555055 3.567995 28 C 4.603156 4.771014 3.793503 4.696194 4.572109 29 C 4.614858 5.106159 4.334260 5.072569 5.081138 30 C 3.982042 4.384018 3.832055 4.406791 4.702412 31 C 3.266228 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.119001 6.635862 7.563656 33 H 1.077243 2.824372 3.702327 4.709070 5.898118 34 H 4.704608 2.636453 1.919522 2.479560 3.009407 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918798 5.584679 5.821969 4.936896 5.688633 37 H 8.707508 6.489428 6.815447 6.306806 7.009150 38 H 10.311707 8.253879 8.534793 8.253645 8.805293 39 H 9.001813 7.131096 6.870069 7.025358 7.144788 40 H 7.110136 4.979983 4.552481 4.566403 4.737509 41 H 4.531173 3.894718 2.722396 3.780377 3.654319 42 H 5.438243 6.153162 5.413612 6.115856 6.037391 43 H 4.437425 5.042187 4.676268 5.095382 5.453640 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272458 1.087350 2.157228 2.846447 4.213095 46 H 6.183624 4.175021 2.772080 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446755 2.417184 23 C 6.305751 5.195469 4.257324 1.427011 2.791361 24 C 5.521177 4.938347 3.753449 2.446543 2.417684 25 C 4.140543 3.761297 2.479087 3.709139 1.398283 26 C 3.835223 6.192000 5.722786 10.258275 6.734838 27 C 4.828127 7.187926 6.530308 10.534408 7.363119 28 C 6.071582 8.466918 7.874915 11.877287 8.739318 29 C 6.522916 8.911636 8.507862 12.898897 9.517921 30 C 5.829156 8.135065 7.910535 12.682331 9.047120 31 C 4.500092 6.782008 6.560213 11.426461 7.714714 32 H 7.059176 8.501240 7.732612 10.104572 8.038561 33 H 5.474150 7.182667 7.017653 11.440466 8.010808 34 H 2.470416 4.214234 3.203592 7.088303 3.802828 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718498 2.721968 4.570564 2.155806 38 H 6.851476 5.050264 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619402 2.667716 3.397224 40 H 3.756309 4.032629 2.677025 4.580287 2.144395 41 H 4.847976 7.102666 6.268737 9.801490 6.920571 42 H 7.580110 9.971399 9.579871 13.921215 10.586376 43 H 6.474586 8.684622 8.601608 13.555108 9.809006 44 H 3.044625 4.662539 4.599613 9.535464 5.744045 45 H 2.631736 3.929793 3.455183 7.854379 4.314536 46 H 2.745160 4.782420 4.140486 8.473099 5.014396 47 H 2.699097 4.526531 4.395804 9.382182 5.560856 48 H 3.427877 5.713630 5.374976 10.150532 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015528 9.053878 8.999619 7.885118 6.674515 27 C 8.706662 9.619006 9.369448 8.139135 7.046846 28 C 10.083649 11.000492 10.732996 9.484339 8.412935 29 C 10.820396 11.833993 11.694283 10.505183 9.356483 30 C 10.279614 11.387069 11.407707 10.316577 9.085738 31 C 8.923624 10.050467 10.126523 9.085034 7.826052 32 H 8.965749 9.529441 9.243811 8.345824 7.705004 33 H 8.978207 10.028556 10.214784 9.380468 8.252709 34 H 5.149279 6.027656 5.844188 4.703448 3.517964 35 H 6.802466 8.064201 8.377845 7.511502 6.139671 36 H 2.909852 4.235148 5.267312 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286447 9.087130 8.705437 7.418705 6.423842 42 H 11.894957 12.899893 12.734418 11.525908 10.396923 43 H 10.990481 12.148148 12.253554 11.212386 9.951711 44 H 6.707953 7.877706 8.206692 7.445593 6.197760 45 H 5.310441 6.355979 6.568164 5.796758 4.630986 46 H 6.362742 7.338464 7.212608 6.061684 4.841979 47 H 6.749233 7.894672 8.044704 7.085071 5.784495 48 H 7.780704 8.868327 8.852734 7.736702 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138769 5.137791 5.713081 6.259864 6.255422 33 H 3.393752 4.307287 4.736914 4.448305 3.557854 34 H 3.181747 3.591561 4.973215 5.854983 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234984 8.256605 9.528864 9.938503 9.113500 37 H 8.326213 9.154233 10.513590 11.135721 10.472739 38 H 10.034491 10.646449 12.028843 12.830283 12.335219 39 H 8.101136 8.172894 9.469784 10.584766 10.536206 40 H 5.845725 6.097771 7.445971 8.444798 8.270263 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263414 45 H 3.443760 4.433338 5.668856 6.124760 5.451769 46 H 3.360047 3.611749 4.716641 5.485268 5.324355 47 H 3.995959 4.611082 5.522628 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717779 0.000000 33 H 2.931925 4.152748 0.000000 34 H 4.416209 5.388158 5.246156 0.000000 35 H 2.804243 7.004632 4.399274 3.488796 0.000000 36 H 7.763639 9.348639 8.016746 5.250605 5.199771 37 H 9.098661 9.414518 9.050742 5.696817 6.828813 38 H 10.984070 10.350724 10.832920 7.057656 8.936624 39 H 9.377419 8.350153 9.752973 4.963989 8.038075 40 H 7.067335 7.169812 7.724797 2.691132 5.585019 41 H 3.358320 5.064715 5.006561 3.154337 4.414027 42 H 3.376735 6.943465 5.222072 6.904325 5.947149 43 H 2.129379 6.934153 3.784977 6.532446 4.530450 44 H 2.971935 5.153366 2.541343 3.533717 2.451207 45 H 4.131001 4.682228 3.705237 2.395420 3.255550 46 H 4.353280 7.438492 6.391890 2.552949 3.054030 47 H 4.500952 8.579716 6.691625 3.837346 2.508585 48 H 3.199575 7.595345 5.774857 3.652630 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263654 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304007 4.943497 4.291477 0.000000 40 H 4.768724 4.285786 4.942307 2.466020 0.000000 41 H 8.175920 8.844795 10.138270 7.348492 5.422771 42 H 10.993708 12.213727 13.900956 11.566779 9.466315 43 H 9.610297 11.099041 13.062620 11.485768 9.182481 44 H 5.522552 6.719402 8.685122 7.983218 5.777287 45 H 4.826413 5.503027 7.206544 6.318591 4.272356 46 H 5.800042 6.802179 8.358533 6.287262 3.970759 47 H 5.429709 6.936671 8.818355 7.499671 5.132994 48 H 6.718222 8.072422 9.857025 7.990475 5.625073 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371534 6.436936 6.187934 4.651632 4.331885 47 H 4.720235 6.816444 6.074743 4.766735 4.906384 48 H 3.315815 5.104015 4.705301 4.427658 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469672661 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071152439 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2740. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3088 784. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2740. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3073 785. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000035 0.000005703 0.000002233 2 9 0.000002843 0.000004287 0.000002061 3 9 -0.000002832 -0.000002392 -0.000001186 4 8 -0.000000982 -0.000001344 -0.000000735 5 7 0.000004933 -0.000001301 0.000000311 6 7 0.000004611 -0.000003727 -0.000001106 7 7 0.000007517 -0.000002959 -0.000000183 8 7 -0.000001474 0.000001247 0.000000368 9 7 -0.000003652 -0.000007428 -0.000003338 10 6 0.000006155 -0.000004816 -0.000000972 11 6 0.000006319 -0.000001017 0.000000237 12 6 0.000003148 0.000000677 0.000000646 13 6 0.000000208 0.000000599 0.000000479 14 6 -0.000001123 0.000003223 0.000001033 15 6 -0.000004059 0.000003362 0.000000804 16 6 -0.000000715 0.000003094 0.000001321 17 6 -0.000000308 0.000003997 0.000001475 18 6 -0.000001023 0.000001833 0.000000316 19 6 -0.000003227 -0.000005905 -0.000002662 20 6 -0.000001599 -0.000000258 -0.000000352 21 6 -0.000000930 -0.000000037 -0.000000055 22 6 -0.000001360 -0.000001927 -0.000000878 23 6 -0.000002591 -0.000004017 -0.000001905 24 6 -0.000003440 -0.000004189 -0.000001976 25 6 -0.000002882 -0.000002350 -0.000001294 26 6 0.000000228 0.000000771 0.000000495 27 6 -0.000001106 -0.000000922 -0.000000652 28 6 -0.000001342 -0.000000706 -0.000000524 29 6 -0.000000038 0.000000965 0.000000449 30 6 0.000001445 0.000002758 0.000001062 31 6 0.000001243 0.000002852 0.000001143 32 1 0.000006588 -0.000006702 -0.000001796 33 1 0.000006788 0.000000949 0.000001154 34 1 -0.000001358 -0.000001185 -0.000000581 35 1 -0.000000158 0.000004811 0.000001793 36 1 0.000000099 0.000004865 0.000001882 37 1 0.000000139 0.000001526 0.000000620 38 1 -0.000000812 -0.000001724 -0.000000746 39 1 -0.000004449 -0.000005807 -0.000002794 40 1 -0.000003517 -0.000002499 -0.000001377 41 1 -0.000002309 -0.000002278 -0.000001139 42 1 -0.000000196 0.000001048 0.000000421 43 1 0.000002437 0.000004147 0.000001924 44 1 0.000003996 0.000002368 0.000001382 45 1 0.000003109 0.000000060 0.000000411 46 1 -0.000005036 0.000001775 0.000000079 47 1 -0.000005004 0.000005050 0.000001343 48 1 -0.000004251 0.000003527 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000062 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= 2.96D-11 DEPred=-2.43D-11 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-8.17619572D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Quartic linear search produced a step of -0.77746. Iteration 1 RMS(Cart)= 0.00003369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 -0.00000 0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -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 0.000193 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-3.277632D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103191 6.706962 2 9 0 -1.697969 11.030854 3.033317 3 9 0 2.321149 9.169682 -0.074237 4 8 0 1.177309 8.315302 4.492341 5 7 0 1.079645 11.286666 4.980768 6 7 0 2.365449 11.070319 5.325499 7 7 0 2.158574 13.025060 4.211879 8 7 0 -0.480507 7.326298 6.511773 9 7 0 3.577041 4.015009 12.028596 10 6 0 2.968303 12.140089 4.844108 11 6 0 0.977253 12.448361 4.315574 12 6 0 0.046916 10.313800 5.240856 13 6 0 0.063483 9.133606 4.239505 14 6 0 -1.258130 8.319259 4.395881 15 6 0 -1.262506 7.089584 3.487092 16 6 0 -1.427898 7.895379 5.824323 17 6 0 -2.170524 7.374867 8.072295 18 6 0 -0.877202 7.027844 7.795477 19 6 0 2.820723 4.525154 11.313073 20 6 0 0.069100 6.385313 8.712489 21 6 0 -0.209362 6.270747 10.078596 22 6 0 0.686372 5.659842 10.934075 23 6 0 1.889804 5.153202 10.432559 24 6 0 2.181355 5.264829 9.070382 25 6 0 1.275695 5.875477 8.223214 26 6 0 0.192757 9.629653 2.811895 27 6 0 1.221336 9.171605 1.995012 28 6 0 1.317707 9.627942 0.693631 29 6 0 0.424068 10.533391 0.153383 30 6 0 -0.604298 11.000358 0.960183 31 6 0 -0.697941 10.542409 2.259042 32 1 0 4.028998 12.289442 4.960274 33 1 0 0.037485 12.824266 3.946811 34 1 0 0.991857 7.854065 5.328290 35 1 0 -2.085134 8.975081 4.125310 36 1 0 -2.727352 7.232240 8.982024 37 1 0 -1.127561 6.672543 10.482518 38 1 0 0.464501 5.577952 11.988016 39 1 0 3.110655 4.872284 8.683976 40 1 0 1.494885 5.956671 7.169170 41 1 0 1.937677 8.464721 2.381702 42 1 0 0.534558 10.864833 -0.868150 43 1 0 -1.328842 11.713576 0.596337 44 1 0 -0.907554 10.831517 5.209446 45 1 0 0.199142 9.921034 6.243299 46 1 0 -0.412084 6.452172 3.721660 47 1 0 -2.178034 6.518117 3.627609 48 1 0 -1.197675 7.387411 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382602 3.401932 5.619255 3.012824 0.000000 6 N 6.201971 4.665514 5.724643 3.113832 1.348680 7 N 7.487693 4.498754 5.767249 4.819063 2.185702 8 N 2.551101 5.225477 7.390729 2.793670 4.523557 9 N 9.328373 12.568327 13.214631 9.002576 10.430046 10 C 7.364379 5.126740 5.782063 4.237971 2.077026 11 C 6.297013 3.287905 5.641474 4.141672 1.342573 12 C 3.966838 2.903794 5.893331 2.414965 1.442444 13 C 3.993451 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066396 5.789336 2.437351 3.822668 15 C 3.752975 3.991134 5.463740 2.909571 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301184 17 C 1.711870 6.243464 9.474305 4.990839 5.951748 18 C 2.538386 6.275023 8.760669 4.097471 5.467120 19 C 8.171588 11.458494 12.308211 7.974235 9.425895 20 C 3.975442 7.546958 9.488466 4.771021 6.242612 21 C 4.688198 8.631947 10.857593 6.108134 7.266968 22 C 6.059624 9.846565 11.669380 6.984872 8.201078 23 C 6.749036 10.107803 11.256595 6.767032 8.246076 24 C 6.283986 9.205561 9.944419 5.592133 7.362149 25 C 4.971895 7.896557 8.988462 4.458906 6.311328 26 C 5.204110 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740922 3.611721 2.347430 4.930907 4.929590 30 C 6.833825 2.344127 3.602726 4.781191 4.368380 31 C 5.531205 1.355778 4.055056 3.669358 3.334895 32 H 8.283866 6.172144 6.164086 4.913745 3.115231 33 H 6.208944 2.657556 5.894059 4.682687 2.125883 34 H 4.138776 4.753320 5.717094 0.972596 3.451265 35 H 2.844880 2.359777 6.090106 3.348664 4.011366 36 H 2.442369 7.132756 10.547839 6.047864 6.851398 37 H 4.410474 8.649326 11.383074 6.625202 7.512066 38 H 6.753045 10.705001 12.721856 8.011637 9.059213 39 H 7.106784 9.642655 9.787607 5.758647 7.680043 40 H 4.915171 7.283332 7.967001 3.581817 5.776710 41 H 6.501284 4.497505 2.583729 2.248395 3.931251 42 H 8.764869 4.498131 2.587613 5.970603 5.889389 43 H 7.269888 2.557583 4.499278 5.745250 5.020587 44 H 3.696817 2.323797 6.411204 3.345480 2.051442 45 H 3.624946 3.890336 6.706617 2.569250 2.057722 46 H 4.223799 4.805376 5.409644 2.567366 5.213726 47 H 3.538339 4.576946 6.401337 3.903327 5.931490 48 H 4.648434 3.724846 4.678746 3.271840 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688060 0.000000 9 N 9.806980 12.012249 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862981 0.000000 11 C 2.201372 1.318656 5.760546 11.720539 2.082946 12 C 2.440303 3.587315 3.289160 9.910094 3.468032 13 C 3.198325 4.419681 2.953895 9.960676 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691050 6.889048 3.133090 10.287444 6.726726 16 C 4.971775 6.463465 1.301534 8.865646 6.189101 17 C 6.463458 8.097443 2.300813 7.744383 7.715962 18 C 5.740834 7.617395 1.376349 6.843739 7.045107 19 C 8.882427 11.095666 6.465061 1.159412 9.992824 20 C 6.220466 8.289007 2.455742 5.377784 7.515797 21 C 7.228932 9.254525 3.729601 4.819513 8.482133 22 C 7.971743 10.079769 4.867796 3.501345 9.180878 23 C 7.830745 10.036695 5.070826 2.586423 9.011689 24 C 6.910988 9.155696 4.228669 3.501574 8.108630 25 C 6.047371 8.245412 2.849238 4.820629 7.316327 26 C 3.621369 4.165715 4.409969 11.310401 4.258620 27 C 4.000782 4.543350 5.167453 11.524437 4.470027 28 C 4.963105 4.962412 6.510139 12.848775 5.124628 29 C 5.550499 5.068364 7.178637 13.908675 5.572928 30 C 5.280178 4.722965 6.658393 13.740031 5.398828 31 C 4.366486 4.258732 5.336326 12.503064 4.761984 32 H 2.094528 2.144695 6.882993 10.891817 1.077439 33 H 3.224364 2.146997 6.088924 12.467827 3.140531 34 H 3.497292 5.417268 1.961384 8.143440 4.744552 35 H 5.063414 5.866760 3.314893 10.914415 6.005928 36 H 7.351030 8.954514 3.340553 7.705683 8.581948 37 H 7.624722 9.511786 4.075891 5.620153 8.857868 38 H 8.841313 10.899432 5.825718 3.483151 10.018287 39 H 7.088747 9.347400 4.861800 3.484094 8.221061 40 H 5.505125 7.690786 2.492032 5.632001 6.768422 41 H 3.954500 4.918844 4.919463 10.749419 4.542462 42 H 6.461863 5.754190 8.247112 14.916529 6.338714 43 H 6.035440 5.191743 7.413519 14.629838 6.057304 44 H 3.283754 3.899733 3.763640 10.633775 4.107080 45 H 2.618415 4.195357 2.695674 8.930901 3.814472 46 H 5.622656 7.074705 2.924639 9.531950 6.711133 47 H 6.651963 7.841419 3.442842 10.486325 7.718240 48 H 5.879927 6.795553 4.132814 11.228159 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054204 4.644503 4.772235 3.903890 4.682944 18 C 6.703039 4.263518 4.238403 3.656516 4.326020 19 C 10.730359 8.835964 8.881193 8.881432 9.192119 20 C 7.544412 5.242684 5.249832 4.912717 5.438193 21 C 8.531318 6.309967 6.508870 6.131033 6.725141 22 C 9.485419 7.381123 7.567847 7.321310 7.829422 23 C 9.563974 7.548628 7.585050 7.508321 7.869317 24 C 8.698345 6.686794 6.541422 6.558244 6.809041 25 C 7.652550 5.486626 5.287230 5.200079 5.508845 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022650 3.635846 2.525830 3.555055 3.567995 28 C 4.603166 4.771012 3.793503 4.696194 4.572109 29 C 4.614863 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118996 6.635858 7.563650 33 H 1.077243 2.824373 3.702339 4.709074 5.898127 34 H 4.704611 2.636447 1.919521 2.479563 3.009418 35 H 4.634445 2.753588 2.157481 1.089609 2.153866 36 H 7.918824 5.584704 5.821979 4.936895 5.688621 37 H 8.707555 6.489466 6.815470 6.306812 7.009146 38 H 10.311731 8.253896 8.534806 8.253650 8.805299 39 H 9.001739 7.131036 6.870041 7.025360 7.144828 40 H 7.110063 4.979918 4.552447 4.566404 4.737552 41 H 4.531187 3.894718 2.722396 3.780378 3.654320 42 H 5.438247 6.153160 5.413612 6.115856 6.037390 43 H 4.437420 5.042185 4.676268 5.095382 5.453638 44 H 2.639260 1.086292 2.183255 2.663876 4.134557 45 H 3.272455 1.087350 2.157229 2.846450 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708429 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722788 10.258272 6.734838 27 C 4.828128 7.187931 6.530312 10.534411 7.363123 28 C 6.071583 8.466922 7.874918 11.877291 8.739321 29 C 6.522917 8.911641 8.507865 12.898898 9.517923 30 C 5.829157 8.135071 7.910536 12.682325 9.047119 31 C 4.500093 6.782015 6.560214 11.426454 7.714712 32 H 7.059184 8.501282 7.732631 10.104561 8.038573 33 H 5.474151 7.182678 7.017648 11.440433 8.010793 34 H 2.470419 4.214243 3.203597 7.088302 3.802830 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718494 2.721968 4.570563 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268741 9.801498 6.920577 42 H 7.580111 9.971403 9.579873 13.921217 10.586378 43 H 6.474587 8.684628 8.601608 13.555100 9.809003 44 H 3.044624 4.662555 4.599608 9.535435 5.744031 45 H 2.631744 3.929823 3.455187 7.854351 4.314526 46 H 2.745163 4.782416 4.140497 8.473134 5.014418 47 H 2.699094 4.526511 4.395805 9.382209 5.560868 48 H 3.427877 5.713621 5.374982 10.150560 6.475064 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015540 9.053887 8.999616 7.885104 6.674501 27 C 8.706676 9.619019 9.369451 8.139128 7.046838 28 C 10.083662 11.000504 10.733001 9.484334 8.412929 29 C 10.820407 11.834003 11.694284 10.505174 9.356474 30 C 10.279623 11.387075 11.407703 10.316564 9.085725 31 C 8.923633 10.050472 10.126517 9.085018 7.826036 32 H 8.965802 9.529483 9.243807 8.345775 7.704959 33 H 8.978214 10.028554 10.214756 9.380418 8.252663 34 H 5.149293 6.027667 5.844188 4.703435 3.517948 35 H 6.802466 8.064201 8.377844 7.511500 6.139669 36 H 2.909848 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286463 9.087145 8.705444 7.418702 6.423836 42 H 11.894968 12.899903 12.734419 11.525901 10.396916 43 H 10.990489 12.148153 12.253548 11.212371 9.951696 44 H 6.707958 7.877703 8.206667 7.445549 6.197718 45 H 5.310458 6.355984 6.568140 5.796707 4.630935 46 H 6.362754 7.338483 7.212640 6.061727 4.842021 47 H 6.749229 7.894676 8.044728 7.085110 5.784533 48 H 7.780712 8.868340 8.852759 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138751 5.137767 5.713048 6.259828 6.255389 33 H 3.393774 4.307315 4.736944 4.448332 3.557875 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938215 4.876677 4.949811 4.038893 36 H 7.234992 8.256611 9.528869 9.938509 9.113507 37 H 8.326235 9.154255 10.513611 11.135741 10.472758 38 H 10.034506 10.646468 12.028861 12.830298 12.335231 39 H 8.101113 8.172878 9.469771 10.584749 10.536183 40 H 5.845697 6.097750 7.445954 8.444779 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263416 45 H 3.443759 4.433336 5.668854 6.124757 5.451768 46 H 3.360042 3.611743 4.716635 5.485262 5.324349 47 H 3.995959 4.611084 5.522630 5.913003 5.448146 48 H 2.664148 3.038893 3.795305 4.214921 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416209 5.388157 5.246162 0.000000 35 H 2.804243 7.004624 4.399273 3.488798 0.000000 36 H 7.763647 9.348692 8.016761 5.250615 5.199770 37 H 9.098681 9.414607 9.050773 5.696840 6.828815 38 H 10.984081 10.350792 10.832930 7.057672 8.936625 39 H 9.377394 8.350063 9.752904 4.963965 8.038072 40 H 7.067308 7.169724 7.724732 2.691093 5.585017 41 H 3.358320 5.064696 5.006588 3.154340 4.414028 42 H 3.376735 6.943425 5.222099 6.904326 5.947150 43 H 2.129379 6.934119 3.784991 6.532446 4.530451 44 H 2.971936 5.153366 2.541338 3.533710 2.451203 45 H 4.131001 4.682233 3.705232 2.395413 3.255552 46 H 4.353275 7.438487 6.391900 2.552962 3.054030 47 H 4.500953 8.579711 6.691632 3.837354 2.508587 48 H 3.199573 7.595336 5.774869 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263642 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844818 10.138291 7.348480 5.422752 42 H 10.993712 12.213746 13.900972 11.566764 9.466298 43 H 9.610304 11.099058 13.062630 11.485744 9.182457 44 H 5.522572 6.719431 8.685130 7.983159 5.777227 45 H 4.826448 5.503073 7.206563 6.318520 4.272279 46 H 5.800035 6.802182 8.358547 6.287315 3.970816 47 H 5.429685 6.936650 8.818351 7.499724 5.133051 48 H 6.718210 8.072420 9.857034 7.990517 5.625114 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371530 6.436929 6.187928 4.651629 4.331889 47 H 4.720236 6.816446 6.074745 4.766733 4.906388 48 H 3.315823 5.104016 4.705297 4.427656 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469827585 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071307361 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000009 0.000002 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000007 -0.000014 0.000016 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2108. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2738 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.46D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000125 0.000005745 0.000002241 2 9 0.000002890 0.000004301 0.000002014 3 9 -0.000002755 -0.000002420 -0.000001266 4 8 -0.000001042 -0.000001315 -0.000000648 5 7 0.000004835 -0.000001220 0.000000066 6 7 0.000004529 -0.000003672 -0.000000846 7 7 0.000007413 -0.000003016 -0.000000324 8 7 -0.000001446 0.000001237 0.000000299 9 7 -0.000003719 -0.000007399 -0.000003394 10 6 0.000006255 -0.000004815 -0.000001005 11 6 0.000006357 -0.000001043 0.000000423 12 6 0.000003166 0.000000628 0.000000610 13 6 0.000000240 0.000000780 0.000000330 14 6 -0.000001143 0.000003180 0.000001098 15 6 -0.000004017 0.000003418 0.000000829 16 6 -0.000000893 0.000003149 0.000001159 17 6 -0.000000306 0.000004011 0.000001477 18 6 -0.000001092 0.000001742 0.000000522 19 6 -0.000002949 -0.000006080 -0.000002420 20 6 -0.000001619 -0.000000259 -0.000000296 21 6 -0.000000886 0.000000013 -0.000000124 22 6 -0.000001503 -0.000001847 -0.000000866 23 6 -0.000002750 -0.000003930 -0.000001948 24 6 -0.000003428 -0.000004180 -0.000002171 25 6 -0.000002933 -0.000002388 -0.000001296 26 6 0.000000184 0.000000817 0.000000365 27 6 -0.000001252 -0.000000871 -0.000000493 28 6 -0.000001347 -0.000000754 -0.000000434 29 6 -0.000000057 0.000001025 0.000000368 30 6 0.000001355 0.000002762 0.000001202 31 6 0.000001399 0.000002661 0.000001204 32 1 0.000006610 -0.000006689 -0.000001789 33 1 0.000006854 0.000000904 0.000001165 34 1 -0.000001359 -0.000001191 -0.000000645 35 1 -0.000000147 0.000004728 0.000001802 36 1 0.000000124 0.000004843 0.000001884 37 1 0.000000165 0.000001557 0.000000624 38 1 -0.000000788 -0.000001723 -0.000000723 39 1 -0.000004412 -0.000005844 -0.000002789 40 1 -0.000003513 -0.000002511 -0.000001383 41 1 -0.000002308 -0.000002258 -0.000001161 42 1 -0.000000186 0.000001051 0.000000383 43 1 0.000002423 0.000004158 0.000001903 44 1 0.000004067 0.000002362 0.000001418 45 1 0.000003137 0.000000046 0.000000400 46 1 -0.000005043 0.000001757 0.000000078 47 1 -0.000005004 0.000005048 0.000001330 48 1 -0.000004231 0.000003504 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007413 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000031 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= -4.00D-11 DEPred=-3.28D-11 R= 1.22D+00 Trust test= 1.22D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-1.06280124D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000011 0.000004 NO Predicted change in Energy=-3.576617D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103200 6.706967 2 9 0 -1.697975 11.030853 3.033310 3 9 0 2.321145 9.169675 -0.074237 4 8 0 1.177309 8.315313 4.492344 5 7 0 1.079643 11.286671 4.980770 6 7 0 2.365441 11.070326 5.325525 7 7 0 2.158587 13.025053 4.211876 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577042 4.014999 12.028589 10 6 0 2.968305 12.140090 4.844130 11 6 0 0.977263 12.448357 4.315559 12 6 0 0.046910 10.313809 5.240853 13 6 0 0.063481 9.133613 4.239505 14 6 0 -1.258130 8.319261 4.395883 15 6 0 -1.262500 7.089584 3.487096 16 6 0 -1.427897 7.895384 5.824326 17 6 0 -2.170521 7.374873 8.072298 18 6 0 -0.877201 7.027847 7.795478 19 6 0 2.820725 4.525145 11.313068 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209362 6.270741 10.078595 22 6 0 0.686371 5.659832 10.934073 23 6 0 1.889805 5.153197 10.432556 24 6 0 2.181358 5.264830 9.070379 25 6 0 1.275698 5.875481 8.223213 26 6 0 0.192753 9.629655 2.811894 27 6 0 1.221334 9.171605 1.995012 28 6 0 1.317703 9.627937 0.693630 29 6 0 0.424062 10.533382 0.153378 30 6 0 -0.604304 11.000351 0.960176 31 6 0 -0.697946 10.542408 2.259038 32 1 0 4.028998 12.289443 4.960311 33 1 0 0.037502 12.824259 3.946777 34 1 0 0.991856 7.854074 5.328293 35 1 0 -2.085136 8.975080 4.125310 36 1 0 -2.727349 7.232247 8.982028 37 1 0 -1.127562 6.672533 10.482518 38 1 0 0.464499 5.577937 11.988013 39 1 0 3.110659 4.872289 8.683973 40 1 0 1.494888 5.956680 7.169170 41 1 0 1.937675 8.464724 2.381705 42 1 0 0.534551 10.864819 -0.868156 43 1 0 -1.328849 11.713566 0.596328 44 1 0 -0.907559 10.831528 5.209437 45 1 0 0.199129 9.921045 6.243298 46 1 0 -0.412076 6.452176 3.721667 47 1 0 -2.178027 6.518115 3.627614 48 1 0 -1.197669 7.387409 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382597 3.401941 5.619261 3.012817 0.000000 6 N 6.201957 4.665528 5.724672 3.113832 1.348680 7 N 7.487692 4.498768 5.767246 4.819048 2.185702 8 N 2.551101 5.225481 7.390726 2.793671 4.523558 9 N 9.328374 12.568336 13.214627 9.002577 10.430051 10 C 7.364369 5.126757 5.782086 4.237964 2.077026 11 C 6.297016 3.287914 5.641461 4.141658 1.342573 12 C 3.966834 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822669 15 C 3.752978 3.991135 5.463734 2.909571 5.033114 16 C 1.731165 4.206409 7.104377 2.955945 4.301183 17 C 1.711870 6.243467 9.474302 4.990837 5.951745 18 C 2.538386 6.275027 8.760666 4.097471 5.467120 19 C 8.171589 11.458502 12.308207 7.974237 9.425900 20 C 3.975443 7.546964 9.488463 4.771021 6.242614 21 C 4.688199 8.631956 10.857591 6.108136 7.266973 22 C 6.059624 9.846574 11.669377 6.984874 8.201084 23 C 6.749036 10.107811 11.256591 6.767033 8.246080 24 C 6.283987 9.205566 9.944413 5.592133 7.362149 25 C 4.971895 7.896561 8.988457 4.458906 6.311327 26 C 5.204108 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021557 4.603004 29 C 7.740921 3.611721 2.347430 4.930907 4.929599 30 C 6.833825 2.344127 3.602726 4.781191 4.368390 31 C 5.531204 1.355778 4.055056 3.669359 3.334903 32 H 8.283853 6.172163 6.164121 4.913739 3.115231 33 H 6.208955 2.657556 5.894027 4.682670 2.125883 34 H 4.138773 4.753321 5.717092 0.972596 3.451261 35 H 2.844880 2.359780 6.090105 3.348664 4.011370 36 H 2.442369 7.132760 10.547836 6.047862 6.851394 37 H 4.410475 8.649337 11.383074 6.625204 7.512074 38 H 6.753046 10.705012 12.721854 8.011639 9.059221 39 H 7.106785 9.642659 9.787600 5.758646 7.680041 40 H 4.915171 7.283333 7.966993 3.581815 5.776705 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970602 5.889400 43 H 7.269888 2.557583 4.499278 5.745250 5.020599 44 H 3.696820 2.323794 6.411201 3.345480 2.051443 45 H 3.624934 3.890334 6.706621 2.569251 2.057721 46 H 4.223802 4.805377 5.409639 2.567366 5.213723 47 H 3.538345 4.576948 6.401330 3.903327 5.931490 48 H 4.648437 3.724848 4.678739 3.271839 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688059 0.000000 9 N 9.806972 12.012248 7.606817 0.000000 10 C 1.318931 1.355931 6.152065 10.862970 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289166 9.910106 3.468032 13 C 3.198331 4.419677 2.953897 9.960680 4.224036 14 C 4.643583 5.818272 2.463264 10.008185 5.715103 15 C 5.691053 6.889045 3.133086 10.287436 6.726727 16 C 4.971768 6.463464 1.301534 8.865647 6.189096 17 C 6.463442 8.097442 2.300813 7.744384 7.715950 18 C 5.740822 7.617394 1.376349 6.843739 7.045097 19 C 8.882418 11.095666 6.465061 1.159412 9.992813 20 C 6.220455 8.289006 2.455742 5.377784 7.515786 21 C 7.228921 9.254529 3.729602 4.819513 8.482125 22 C 7.971733 10.079773 4.867796 3.501346 9.180869 23 C 7.830735 10.036694 5.070826 2.586424 9.011678 24 C 6.910977 9.155689 4.228669 3.501574 8.108616 25 C 6.047359 8.245405 2.849237 4.820629 7.316314 26 C 3.621387 4.165715 4.409970 11.310404 4.258633 27 C 4.000805 4.543346 5.167451 11.524436 4.470043 28 C 4.963134 4.962412 6.510138 12.848774 5.124651 29 C 5.550529 5.068373 7.178637 13.908675 5.572956 30 C 5.280204 4.722979 6.658394 13.740035 5.398855 31 C 4.366507 4.258742 5.336328 12.503069 4.762005 32 H 2.094528 2.144695 6.882983 10.891797 1.077439 33 H 3.224364 2.146997 6.088932 12.467842 3.140531 34 H 3.497288 5.417257 1.961384 8.143442 4.744544 35 H 5.063419 5.866767 3.314894 10.914416 6.005935 36 H 7.351012 8.954514 3.340553 7.705685 8.581934 37 H 7.624712 9.511795 4.075892 5.620153 8.857862 38 H 8.841304 10.899439 5.825718 3.483152 10.018281 39 H 7.088737 9.347388 4.861799 3.484095 8.221046 40 H 5.505113 7.690773 2.492030 5.632002 6.768406 41 H 3.954519 4.918834 4.919460 10.749416 4.542472 42 H 6.461895 5.754201 8.247111 14.916529 6.338745 43 H 6.035466 5.191762 7.413521 14.629843 6.057333 44 H 3.283753 3.899735 3.763652 10.633793 4.107080 45 H 2.618409 4.195357 2.695679 8.930916 3.814468 46 H 5.622657 7.074696 2.924632 9.531939 6.711130 47 H 6.651965 7.841417 3.442836 10.486315 7.718241 48 H 5.879936 6.795551 4.132810 11.228150 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054209 4.644504 4.772235 3.903890 4.682944 18 C 6.703044 4.263523 4.238405 3.656516 4.326017 19 C 10.730367 8.835975 8.881197 8.881431 9.192111 20 C 7.544419 5.242692 5.249835 4.912717 5.438188 21 C 8.531331 6.309977 6.508874 6.131033 6.725136 22 C 9.485431 7.381135 7.567851 7.321310 7.829416 23 C 9.563982 7.548639 7.585054 7.508321 7.869309 24 C 8.698346 6.686802 6.541424 6.558242 6.809033 25 C 7.652550 5.486633 5.287232 5.200077 5.508838 26 C 3.289612 2.527682 1.516853 2.516190 3.004267 27 C 4.022637 3.635847 2.525830 3.555054 3.567991 28 C 4.603155 4.771014 3.793503 4.696192 4.572104 29 C 4.614858 5.106159 4.334260 5.072568 5.081133 30 C 3.982043 4.384018 3.832055 4.406791 4.702408 31 C 3.266229 3.081930 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118999 6.635860 7.563653 33 H 1.077243 2.824373 3.702328 4.709072 5.898119 34 H 4.704602 2.636449 1.919521 2.479561 3.009414 35 H 4.634451 2.753588 2.157481 1.089609 2.153866 36 H 7.918831 5.584704 5.821979 4.936895 5.688620 37 H 8.707572 6.489478 6.815475 6.306813 7.009141 38 H 10.311748 8.253909 8.534812 8.253651 8.805293 39 H 9.001735 7.131043 6.870042 7.025358 7.144820 40 H 7.110057 4.979921 4.552446 4.566401 4.737545 41 H 4.531171 3.894719 2.722396 3.780375 3.654316 42 H 5.438243 6.153162 5.413612 6.115855 6.037385 43 H 4.437426 5.042187 4.676268 5.095382 5.453637 44 H 2.639263 1.086292 2.183255 2.663880 4.134560 45 H 3.272458 1.087350 2.157229 2.846447 4.213096 46 H 6.183620 4.175021 2.772077 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818358 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938350 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734839 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071581 8.466920 7.874917 11.877290 8.739320 29 C 6.522916 8.911640 8.507865 12.898899 9.517923 30 C 5.829157 8.135072 7.910538 12.682329 9.047121 31 C 4.500094 6.782016 6.560216 11.426458 7.714715 32 H 7.059177 8.501264 7.732616 10.104542 8.038556 33 H 5.474157 7.182694 7.017661 11.440448 8.010807 34 H 2.470417 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598733 2.934294 37 H 4.825383 2.718494 2.721968 4.570564 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667717 3.397224 40 H 3.756308 4.032634 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268739 9.801495 6.920574 42 H 7.580110 9.971402 9.579873 13.921217 10.586377 43 H 6.474588 8.684630 8.601611 13.555105 9.809007 44 H 3.044632 4.662564 4.599621 9.535453 5.744046 45 H 2.631740 3.929818 3.455190 7.854366 4.314535 46 H 2.745162 4.782414 4.140492 8.473123 5.014409 47 H 2.699094 4.526511 4.395801 9.382199 5.560861 48 H 3.427876 5.713621 5.374978 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015543 9.053890 8.999619 7.885104 6.674501 27 C 8.706676 9.619020 9.369450 8.139125 7.046835 28 C 10.083663 11.000505 10.732999 9.484330 8.412925 29 C 10.820410 11.834005 11.694285 10.505172 9.356472 30 C 10.279628 11.387080 11.407706 10.316564 9.085725 31 C 8.923638 10.050478 10.126522 9.085020 7.826037 32 H 8.965785 9.529466 9.243788 8.345754 7.704940 33 H 8.978236 10.028576 10.214771 9.380425 8.252669 34 H 5.149295 6.027668 5.844189 4.703435 3.517948 35 H 6.802468 8.064203 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267314 5.289040 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087143 8.705441 7.418697 6.423831 42 H 11.894971 12.899905 12.734419 11.525899 10.396913 43 H 10.990495 12.148159 12.253553 11.212372 9.951697 44 H 6.707977 7.877722 8.206684 7.445563 6.197730 45 H 5.310469 6.355997 6.568153 5.796719 4.630945 46 H 6.362746 7.338473 7.212630 6.061717 4.842011 47 H 6.749221 7.894667 8.044718 7.085101 5.784525 48 H 7.780707 8.868333 8.852752 7.736727 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138768 5.137790 5.713082 6.259866 6.255424 33 H 3.393752 4.307287 4.736914 4.448305 3.557856 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256609 9.528867 9.938508 9.113508 37 H 8.326240 9.154257 10.513613 11.135746 10.472765 38 H 10.034511 10.646469 12.028862 12.830302 12.335238 39 H 8.101112 8.172874 9.469766 10.584746 10.536182 40 H 5.845695 6.097744 7.445948 8.444774 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263412 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360041 3.611739 4.716630 5.485258 5.324347 47 H 3.995958 4.611079 5.522625 5.912999 5.448143 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717780 0.000000 33 H 2.931926 4.152748 0.000000 34 H 4.416209 5.388148 5.246152 0.000000 35 H 2.804244 7.004631 4.399277 3.488797 0.000000 36 H 7.763648 9.348672 8.016779 5.250613 5.199770 37 H 9.098688 9.414593 9.050802 5.696842 6.828819 38 H 10.984089 10.350775 10.832958 7.057675 8.936628 39 H 9.377394 8.350041 9.752905 4.963966 8.038071 40 H 7.067306 7.169704 7.724728 2.691091 5.585015 41 H 3.358320 5.064713 5.006560 3.154338 4.414026 42 H 3.376735 6.943468 5.222073 6.904325 5.947149 43 H 2.129379 6.934156 3.784979 6.532446 4.530451 44 H 2.971933 5.153366 2.541344 3.533715 2.451207 45 H 4.131001 4.682229 3.705237 2.395417 3.255548 46 H 4.353274 7.438485 6.391888 2.552957 3.054030 47 H 4.500952 8.579713 6.691628 3.837350 2.508587 48 H 3.199571 7.595344 5.774856 3.652639 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844818 10.138290 7.348474 5.422745 42 H 10.993712 12.213750 13.900975 11.566760 9.466293 43 H 9.610306 11.099067 13.062638 11.485744 9.182455 44 H 5.522580 6.719451 8.685151 7.983170 5.777236 45 H 4.826442 5.503083 7.206577 6.318532 4.272285 46 H 5.800033 6.802175 8.358537 6.287304 3.970807 47 H 5.429685 6.936644 8.818342 7.499714 5.133044 48 H 6.718210 8.072417 9.857028 7.990508 5.625107 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246434 4.715533 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371525 6.436925 6.187927 4.651632 4.331887 47 H 4.720231 6.816441 6.074743 4.766737 4.906384 48 H 3.315817 5.104010 4.705295 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6466873657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068353491 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000018 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000025 0.000005709 0.000002199 2 9 0.000002864 0.000004318 0.000002037 3 9 -0.000002775 -0.000002403 -0.000001239 4 8 -0.000001088 -0.000001314 -0.000000629 5 7 0.000004783 -0.000001367 0.000000128 6 7 0.000004755 -0.000003722 -0.000000899 7 7 0.000007416 -0.000003129 -0.000000235 8 7 -0.000001506 0.000001273 0.000000445 9 7 -0.000003628 -0.000007459 -0.000003301 10 6 0.000006140 -0.000004732 -0.000001085 11 6 0.000006476 -0.000000690 0.000000383 12 6 0.000003066 0.000000480 0.000000596 13 6 0.000000326 0.000000764 0.000000388 14 6 -0.000001141 0.000003191 0.000001081 15 6 -0.000004032 0.000003366 0.000000830 16 6 -0.000000820 0.000003072 0.000001145 17 6 -0.000000200 0.000003997 0.000001551 18 6 -0.000001036 0.000001720 0.000000374 19 6 -0.000003259 -0.000005871 -0.000002720 20 6 -0.000001647 -0.000000230 -0.000000287 21 6 -0.000000859 -0.000000039 -0.000000174 22 6 -0.000001367 -0.000001876 -0.000000894 23 6 -0.000002673 -0.000003983 -0.000001860 24 6 -0.000003460 -0.000004218 -0.000002047 25 6 -0.000002948 -0.000002343 -0.000001237 26 6 0.000000135 0.000000868 0.000000408 27 6 -0.000001170 -0.000000887 -0.000000600 28 6 -0.000001401 -0.000000704 -0.000000475 29 6 -0.000000058 0.000001011 0.000000435 30 6 0.000001457 0.000002713 0.000001136 31 6 0.000001387 0.000002682 0.000001124 32 1 0.000006556 -0.000006700 -0.000001791 33 1 0.000006813 0.000000872 0.000001183 34 1 -0.000001317 -0.000001197 -0.000000608 35 1 -0.000000155 0.000004785 0.000001817 36 1 0.000000121 0.000004857 0.000001893 37 1 0.000000161 0.000001573 0.000000632 38 1 -0.000000787 -0.000001710 -0.000000751 39 1 -0.000004437 -0.000005842 -0.000002791 40 1 -0.000003515 -0.000002528 -0.000001386 41 1 -0.000002299 -0.000002269 -0.000001139 42 1 -0.000000191 0.000001050 0.000000417 43 1 0.000002421 0.000004159 0.000001917 44 1 0.000004041 0.000002347 0.000001389 45 1 0.000003146 0.000000080 0.000000420 46 1 -0.000005075 0.000001774 0.000000065 47 1 -0.000005007 0.000005042 0.000001333 48 1 -0.000004242 0.000003509 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007459 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000154 RMS 0.000000033 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= -2.64D-11 DEPred=-3.58D-12 R= 7.37D+00 Trust test= 7.37D+00 RLast= 5.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.40326066D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001630 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12097 D5 1.24372 -0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 -0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34748 0.00000 0.00000 0.00002 0.00002 -1.34746 D15 2.79712 0.00000 0.00000 0.00002 0.00002 2.79714 D16 0.75014 0.00000 0.00000 0.00002 0.00002 0.75016 D17 1.70790 0.00000 0.00000 0.00002 0.00002 1.70792 D18 -0.43069 0.00000 0.00000 0.00002 0.00002 -0.43067 D19 -2.47767 0.00000 0.00000 0.00002 0.00002 -2.47765 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.150182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902585 8.103186 6.706959 2 9 0 -1.697965 11.030858 3.033323 3 9 0 2.321143 9.169684 -0.074242 4 8 0 1.177309 8.315296 4.492336 5 7 0 1.079648 11.286662 4.980768 6 7 0 2.365455 11.070311 5.325487 7 7 0 2.158572 13.025060 4.211881 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577041 4.015020 12.028604 10 6 0 2.968306 12.140084 4.844098 11 6 0 0.977252 12.448361 4.315582 12 6 0 0.046921 10.313794 5.240857 13 6 0 0.063484 9.133603 4.239504 14 6 0 -1.258129 8.319257 4.395879 15 6 0 -1.262506 7.089582 3.487090 16 6 0 -1.427898 7.895376 5.824322 17 6 0 -2.170526 7.374862 8.072291 18 6 0 -0.877204 7.027841 7.795475 19 6 0 2.820723 4.525162 11.313079 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209366 6.270745 10.078595 22 6 0 0.686368 5.659843 10.934077 23 6 0 1.889803 5.153207 10.432563 24 6 0 2.181357 5.264835 9.070386 25 6 0 1.275697 5.875481 8.223217 26 6 0 0.192757 9.629653 2.811895 27 6 0 1.221334 9.171605 1.995008 28 6 0 1.317704 9.627945 0.693629 29 6 0 0.424066 10.533398 0.153384 30 6 0 -0.604297 11.000365 0.960187 31 6 0 -0.697940 10.542413 2.259046 32 1 0 4.029002 12.289435 4.960255 33 1 0 0.037482 12.824270 3.946829 34 1 0 0.991858 7.854058 5.328285 35 1 0 -2.085133 8.975080 4.125309 36 1 0 -2.727355 7.232234 8.982020 37 1 0 -1.127567 6.672538 10.482516 38 1 0 0.464495 5.577952 11.988017 39 1 0 3.110660 4.872294 8.683983 40 1 0 1.494889 5.956676 7.169174 41 1 0 1.937673 8.464718 2.381696 42 1 0 0.534555 10.864841 -0.868148 43 1 0 -1.328840 11.713586 0.596345 44 1 0 -0.907550 10.831511 5.209453 45 1 0 0.199150 9.921026 6.243299 46 1 0 -0.412086 6.452169 3.721660 47 1 0 -2.178036 6.518118 3.627604 48 1 0 -1.197672 7.387410 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382605 3.401928 5.619255 3.012825 0.000000 6 N 6.201978 4.665507 5.724632 3.113830 1.348680 7 N 7.487694 4.498747 5.767252 4.819067 2.185702 8 N 2.551101 5.225475 7.390731 2.793671 4.523556 9 N 9.328373 12.568323 13.214640 9.002578 10.430040 10 C 7.364384 5.126732 5.782055 4.237972 2.077026 11 C 6.297012 3.287900 5.641482 4.141677 1.342573 12 C 3.966840 2.903793 5.893331 2.414965 1.442444 13 C 3.993452 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789335 2.437351 3.822668 15 C 3.752973 3.991138 5.463739 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955947 4.301185 17 C 1.711870 6.243462 9.474306 4.990841 5.951750 18 C 2.538386 6.275020 8.760671 4.097473 5.467120 19 C 8.171588 11.458490 12.308219 7.974238 9.425890 20 C 3.975442 7.546955 9.488471 4.771023 6.242610 21 C 4.688197 8.631944 10.857597 6.108137 7.266968 22 C 6.059623 9.846561 11.669386 6.984875 8.201076 23 C 6.749036 10.107799 11.256602 6.767034 8.246071 24 C 6.283987 9.205557 9.944426 5.592135 7.362142 25 C 4.971896 7.896555 8.988468 4.458907 6.311323 26 C 5.204110 2.363733 3.615437 2.349630 2.869889 27 C 6.352220 3.613479 2.343370 2.640426 3.661734 28 C 7.503056 4.066521 1.344068 4.021558 4.602995 29 C 7.740922 3.611721 2.347430 4.930908 4.929587 30 C 6.833824 2.344127 3.602726 4.781191 4.368375 31 C 5.531204 1.355778 4.055056 3.669359 3.334891 32 H 8.283873 6.172134 6.164072 4.913744 3.115231 33 H 6.208940 2.657555 5.894075 4.682694 2.125883 34 H 4.138779 4.753320 5.717095 0.972596 3.451267 35 H 2.844879 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132754 10.547840 6.047867 6.851400 37 H 4.410473 8.649322 11.383078 6.625206 7.512068 38 H 6.753044 10.704997 12.721862 8.011641 9.059212 39 H 7.106785 9.642652 9.787615 5.758647 7.680034 40 H 4.915173 7.283330 7.967007 3.581816 5.776703 41 H 6.501285 4.497506 2.583729 2.248396 3.931252 42 H 8.764868 4.498131 2.587612 5.970603 5.889386 43 H 7.269887 2.557583 4.499277 5.745251 5.020582 44 H 3.696816 2.323798 6.411205 3.345479 2.051442 45 H 3.624953 3.890337 6.706616 2.569248 2.057723 46 H 4.223796 4.805381 5.409649 2.567365 5.213727 47 H 3.538338 4.576948 6.401334 3.903326 5.931490 48 H 4.648434 3.724852 4.678742 3.271835 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688060 0.000000 9 N 9.806979 12.012245 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862981 0.000000 11 C 2.201372 1.318656 5.760544 11.720531 2.082946 12 C 2.440303 3.587315 3.289157 9.910086 3.468032 13 C 3.198322 4.419682 2.953895 9.960675 4.224032 14 C 4.643579 5.818272 2.463264 10.008187 5.715101 15 C 5.691045 6.889048 3.133091 10.287449 6.726723 16 C 4.971777 6.463466 1.301534 8.865647 6.189103 17 C 6.463467 8.097444 2.300813 7.744383 7.715969 18 C 5.740839 7.617395 1.376349 6.843739 7.045112 19 C 8.882427 11.095663 6.465061 1.159412 9.992825 20 C 6.220470 8.289006 2.455742 5.377784 7.515800 21 C 7.228940 9.254525 3.729601 4.819513 8.482140 22 C 7.971749 10.079768 4.867796 3.501345 9.180883 23 C 7.830746 10.036692 5.070827 2.586424 9.011690 24 C 6.910985 9.155691 4.228670 3.501574 8.108628 25 C 6.047369 8.245409 2.849238 4.820629 7.316326 26 C 3.621361 4.165715 4.409969 11.310402 4.258613 27 C 4.000773 4.543353 5.167454 11.524442 4.470021 28 C 4.963094 4.962413 6.510141 12.848781 5.124619 29 C 5.550487 5.068361 7.178639 13.908678 5.572916 30 C 5.280166 4.722959 6.658394 13.740032 5.398816 31 C 4.366477 4.258727 5.336326 12.503063 4.761975 32 H 2.094528 2.144695 6.882996 10.891821 1.077439 33 H 3.224365 2.146997 6.088921 12.467816 3.140531 34 H 3.497292 5.417272 1.961386 8.143442 4.744555 35 H 5.063413 5.866760 3.314893 10.914415 6.005927 36 H 7.351040 8.954516 3.340553 7.705682 8.581955 37 H 7.624733 9.511788 4.075891 5.620153 8.857877 38 H 8.841321 10.899432 5.825718 3.483151 10.018295 39 H 7.088741 9.347393 4.861801 3.484095 8.221056 40 H 5.505119 7.690781 2.492032 5.632002 6.768418 41 H 3.954493 4.918850 4.919465 10.749427 4.542459 42 H 6.461851 5.754186 8.247113 14.916533 6.338701 43 H 6.035429 5.191735 7.413519 14.629837 6.057291 44 H 3.283755 3.899732 3.763634 10.633764 4.107080 45 H 2.618417 4.195357 2.695670 8.930890 3.814473 46 H 5.622653 7.074708 2.924638 9.531954 6.711132 47 H 6.651960 7.841418 3.442845 10.486334 7.718238 48 H 5.879919 6.795552 4.132814 11.228162 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866807 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054202 4.644503 4.772236 3.903890 4.682943 18 C 6.703036 4.263516 4.238403 3.656516 4.326020 19 C 10.730352 8.835957 8.881192 8.881433 9.192123 20 C 7.544409 5.242680 5.249832 4.912717 5.438195 21 C 8.531314 6.309963 6.508870 6.131032 6.725142 22 C 9.485414 7.381118 7.567847 7.321310 7.829424 23 C 9.563968 7.548621 7.585050 7.508322 7.869320 24 C 8.698338 6.686785 6.541420 6.558245 6.809045 25 C 7.652545 5.486619 5.287229 5.200080 5.508849 26 C 3.289623 2.527681 1.516853 2.516190 3.004269 27 C 4.022657 3.635846 2.525830 3.555055 3.567994 28 C 4.603172 4.771012 3.793503 4.696194 4.572110 29 C 4.614866 5.106157 4.334260 5.072570 5.081139 30 C 3.982042 4.384016 3.832055 4.406792 4.702414 31 C 3.266227 3.081928 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702344 4.709076 5.898132 34 H 4.704615 2.636447 1.919520 2.479563 3.009415 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918822 5.584704 5.821980 4.936895 5.688620 37 H 8.707552 6.489464 6.815471 6.306811 7.009145 38 H 10.311727 8.253892 8.534807 8.253650 8.805301 39 H 9.001731 7.131027 6.870039 7.025361 7.144833 40 H 7.110058 4.979910 4.552445 4.566405 4.737557 41 H 4.531196 3.894718 2.722396 3.780377 3.654318 42 H 5.438250 6.153160 5.413612 6.115856 6.037392 43 H 4.437418 5.042185 4.676268 5.095383 5.453642 44 H 2.639258 1.086292 2.183255 2.663875 4.134557 45 H 3.272454 1.087350 2.157229 2.846452 4.213099 46 H 6.183634 4.175021 2.772079 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192007 5.722788 10.258273 6.734838 27 C 4.828129 7.187932 6.530313 10.534416 7.363126 28 C 6.071583 8.466923 7.874920 11.877297 8.739324 29 C 6.522918 8.911641 8.507865 12.898901 9.517924 30 C 5.829157 8.135070 7.910536 12.682326 9.047119 31 C 4.500093 6.782014 6.560213 11.426453 7.714711 32 H 7.059187 8.501291 7.732638 10.104566 8.038580 33 H 5.474149 7.182672 7.017642 11.440422 8.010786 34 H 2.470421 4.214246 3.203600 7.088304 3.802832 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157532 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847978 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971403 9.579874 13.921221 10.586379 43 H 6.474587 8.684626 8.601607 13.555099 9.809002 44 H 3.044621 4.662551 4.599602 9.535425 5.744022 45 H 2.631746 3.929826 3.455186 7.854341 4.314521 46 H 2.745161 4.782412 4.140496 8.473138 5.014418 47 H 2.699095 4.526512 4.395808 9.382217 5.560873 48 H 3.427877 5.713621 5.374981 10.150563 6.475065 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015540 9.053887 8.999617 7.885105 6.674501 27 C 8.706679 9.619023 9.369455 8.139132 7.046841 28 C 10.083665 11.000508 10.733005 9.484339 8.412933 29 C 10.820409 11.834005 11.694287 10.505177 9.356477 30 C 10.279622 11.387074 11.407703 10.316564 9.085726 31 C 8.923631 10.050471 10.126517 9.085017 7.826036 32 H 8.965813 9.529493 9.243813 8.345776 7.704961 33 H 8.978205 10.028544 10.214746 9.380410 8.252656 34 H 5.149297 6.027670 5.844190 4.703435 3.517949 35 H 6.802465 8.064200 8.377844 7.511500 6.139669 36 H 2.909846 4.235144 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286468 9.087151 8.705450 7.418707 6.423841 42 H 11.894970 12.899905 12.734423 11.525905 10.396919 43 H 10.990487 12.148151 12.253547 11.212370 9.951696 44 H 6.707950 7.877693 8.206656 7.445538 6.197708 45 H 5.310455 6.355979 6.568131 5.796696 4.630925 46 H 6.362754 7.338484 7.212643 6.061731 4.842024 47 H 6.749232 7.894681 8.044735 7.085119 5.784541 48 H 7.780712 8.868341 8.852761 7.736738 6.467193 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138742 5.137757 5.713034 6.259811 6.255374 33 H 3.393783 4.307328 4.736958 4.448344 3.557884 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256612 9.528869 9.938508 9.113506 37 H 8.326235 9.154258 10.513613 11.135742 10.472757 38 H 10.034507 10.646472 12.028865 12.830300 12.335230 39 H 8.101114 8.172882 9.469776 10.584753 10.536184 40 H 5.845698 6.097753 7.445958 8.444782 8.270242 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263418 45 H 3.443758 4.433336 5.668853 6.124757 5.451768 46 H 3.360046 3.611747 4.716640 5.485268 5.324356 47 H 3.995959 4.611082 5.522629 5.913003 5.448147 48 H 2.664147 3.038889 3.795302 4.214922 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717744 0.000000 33 H 2.931949 4.152748 0.000000 34 H 4.416209 5.388159 5.246166 0.000000 35 H 2.804243 7.004622 4.399274 3.488798 0.000000 36 H 7.763646 9.348703 8.016753 5.250618 5.199769 37 H 9.098679 9.414622 9.050764 5.696845 6.828814 38 H 10.984080 10.350805 10.832920 7.057676 8.936624 39 H 9.377393 8.350059 9.752895 4.963965 8.038073 40 H 7.067308 7.169721 7.724726 2.691091 5.585018 41 H 3.358320 5.064689 5.006601 3.154340 4.414026 42 H 3.376735 6.943407 5.222111 6.904326 5.947149 43 H 2.129379 6.934103 3.784997 6.532446 4.530451 44 H 2.971938 5.153367 2.541336 3.533709 2.451205 45 H 4.131001 4.682235 3.705230 2.395411 3.255556 46 H 4.353281 7.438485 6.391908 2.552959 3.054030 47 H 4.500954 8.579708 6.691634 3.837354 2.508585 48 H 3.199577 7.595326 5.774877 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175928 8.844823 10.138298 7.348485 5.422756 42 H 10.993712 12.213747 13.900974 11.566769 9.466302 43 H 9.610302 11.099056 13.062628 11.485744 9.182458 44 H 5.522568 6.719424 8.685121 7.983148 5.777218 45 H 4.826452 5.503073 7.206559 6.318507 4.272266 46 H 5.800031 6.802179 8.358547 6.287320 3.970821 47 H 5.429685 6.936652 8.818355 7.499734 5.133061 48 H 6.718209 8.072419 9.857035 7.990520 5.625117 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371532 6.436936 6.187935 4.651629 4.331887 47 H 4.720234 6.816446 6.074747 4.766733 4.906390 48 H 3.315815 5.104017 4.705303 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6470541257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072021012 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000021 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 192. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2004 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000205 0.000005664 0.000002212 2 9 0.000002937 0.000004257 0.000001986 3 9 -0.000002732 -0.000002426 -0.000001278 4 8 -0.000001069 -0.000001333 -0.000000660 5 7 0.000004727 -0.000001245 0.000000090 6 7 0.000004384 -0.000003629 -0.000000841 7 7 0.000007415 -0.000003013 -0.000000393 8 7 -0.000001435 0.000001283 0.000000162 9 7 -0.000003588 -0.000007499 -0.000003285 10 6 0.000006332 -0.000004738 -0.000001001 11 6 0.000006385 -0.000001166 0.000000464 12 6 0.000003261 0.000000707 0.000000626 13 6 0.000000163 0.000000801 0.000000287 14 6 -0.000001119 0.000003174 0.000001081 15 6 -0.000004049 0.000003377 0.000000778 16 6 -0.000000955 0.000003268 0.000001058 17 6 -0.000000335 0.000004077 0.000001560 18 6 -0.000001142 0.000001700 0.000000605 19 6 -0.000003407 -0.000005756 -0.000002832 20 6 -0.000001614 -0.000000261 -0.000000284 21 6 -0.000000863 -0.000000048 -0.000000022 22 6 -0.000001288 -0.000001942 -0.000000913 23 6 -0.000002600 -0.000004038 -0.000001820 24 6 -0.000003432 -0.000004237 -0.000001904 25 6 -0.000002862 -0.000002384 -0.000001270 26 6 0.000000162 0.000000834 0.000000285 27 6 -0.000001391 -0.000000808 -0.000000366 28 6 -0.000001269 -0.000000793 -0.000000465 29 6 -0.000000101 0.000001046 0.000000370 30 6 0.000001269 0.000002767 0.000001319 31 6 0.000001521 0.000002540 0.000001238 32 1 0.000006620 -0.000006690 -0.000001760 33 1 0.000006889 0.000000899 0.000001161 34 1 -0.000001335 -0.000001182 -0.000000627 35 1 -0.000000073 0.000004728 0.000001833 36 1 0.000000120 0.000004840 0.000001884 37 1 0.000000150 0.000001564 0.000000610 38 1 -0.000000796 -0.000001703 -0.000000792 39 1 -0.000004470 -0.000005827 -0.000002796 40 1 -0.000003524 -0.000002510 -0.000001439 41 1 -0.000002292 -0.000002260 -0.000001153 42 1 -0.000000175 0.000001060 0.000000344 43 1 0.000002422 0.000004161 0.000001884 44 1 0.000004126 0.000002357 0.000001426 45 1 0.000003114 0.000000069 0.000000379 46 1 -0.000005050 0.000001764 0.000000061 47 1 -0.000004998 0.000005053 0.000001343 48 1 -0.000004239 0.000003499 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007499 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000218 RMS 0.000000050 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= 6.00D-11 DEPred=-6.15D-12 R=-9.76D+00 Trust test=-9.76D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-4.17226773D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000193 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.005699D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103209 6.706973 2 9 0 -1.697982 11.030850 3.033299 3 9 0 2.321148 9.169667 -0.074232 4 8 0 1.177308 8.315326 4.492352 5 7 0 1.079640 11.286678 4.980773 6 7 0 2.365431 11.070339 5.325557 7 7 0 2.158599 13.025048 4.211871 8 7 0 -0.480506 7.326305 6.511777 9 7 0 3.577044 4.014982 12.028576 10 6 0 2.968304 12.140095 4.844157 11 6 0 0.977274 12.448354 4.315540 12 6 0 0.046901 10.313821 5.240850 13 6 0 0.063477 9.133621 4.239507 14 6 0 -1.258131 8.319266 4.395886 15 6 0 -1.262498 7.089587 3.487102 16 6 0 -1.427897 7.895390 5.824329 17 6 0 -2.170518 7.374881 8.072303 18 6 0 -0.877199 7.027852 7.795481 19 6 0 2.820726 4.525133 11.313058 20 6 0 0.069103 6.385314 8.712489 21 6 0 -0.209360 6.270736 10.078594 22 6 0 0.686374 5.659823 10.934069 23 6 0 1.889807 5.153189 10.432549 24 6 0 2.181359 5.264828 9.070373 25 6 0 1.275699 5.875483 8.223210 26 6 0 0.192751 9.629656 2.811894 27 6 0 1.221333 9.171606 1.995016 28 6 0 1.317703 9.627930 0.693631 29 6 0 0.424059 10.533369 0.153372 30 6 0 -0.604309 11.000339 0.960167 31 6 0 -0.697951 10.542403 2.259031 32 1 0 4.028995 12.289449 4.960357 33 1 0 0.037520 12.824249 3.946733 34 1 0 0.991854 7.854086 5.328300 35 1 0 -2.085139 8.975082 4.125312 36 1 0 -2.727345 7.232255 8.982033 37 1 0 -1.127559 6.672526 10.482520 38 1 0 0.464502 5.577923 11.988009 39 1 0 3.110660 4.872287 8.683965 40 1 0 1.494889 5.956686 7.169167 41 1 0 1.937677 8.464729 2.381714 42 1 0 0.534549 10.864801 -0.868164 43 1 0 -1.328857 11.713549 0.596314 44 1 0 -0.907566 10.831542 5.209425 45 1 0 0.199111 9.921061 6.243298 46 1 0 -0.412071 6.452183 3.721673 47 1 0 -2.178022 6.518115 3.627622 48 1 0 -1.197669 7.387410 2.442128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626087 5.410559 0.000000 4 O 4.647044 4.215471 4.784554 0.000000 5 N 5.382593 3.401953 5.619266 3.012811 0.000000 6 N 6.201943 4.665547 5.724704 3.113834 1.348680 7 N 7.487694 4.498786 5.767240 4.819033 2.185702 8 N 2.551101 5.225486 7.390721 2.793669 4.523559 9 N 9.328374 12.568345 13.214614 9.002576 10.430059 10 C 7.364360 5.126779 5.782110 4.237958 2.077026 11 C 6.297022 3.287925 5.641443 4.141641 1.342573 12 C 3.966831 2.903796 5.893334 2.414964 1.442443 13 C 3.993447 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789332 2.437352 3.822669 15 C 3.752981 3.991132 5.463730 2.909573 5.033114 16 C 1.731165 4.206412 7.104375 2.955944 4.301182 17 C 1.711870 6.243473 9.474299 4.990834 5.951743 18 C 2.538386 6.275034 8.760660 4.097469 5.467120 19 C 8.171589 11.458511 12.308195 7.974235 9.425907 20 C 3.975443 7.546972 9.488456 4.771019 6.242617 21 C 4.688199 8.631967 10.857585 6.108134 7.266979 22 C 6.059625 9.846586 11.669369 6.984872 8.201091 23 C 6.749036 10.107820 11.256580 6.767031 8.246086 24 C 6.283986 9.205572 9.944401 5.592132 7.362153 25 C 4.971895 7.896566 8.988446 4.458903 6.311329 26 C 5.204108 2.363733 3.615437 2.349629 2.869900 27 C 6.352217 3.613478 2.343370 2.640424 3.661742 28 C 7.503055 4.066521 1.344068 4.021557 4.603010 29 C 7.740922 3.611721 2.347430 4.930907 4.929610 30 C 6.833826 2.344127 3.602726 4.781191 4.368403 31 C 5.531206 1.355778 4.055056 3.669358 3.334914 32 H 8.283839 6.172187 6.164160 4.913736 3.115231 33 H 6.208971 2.657557 5.893987 4.682649 2.125882 34 H 4.138769 4.753322 5.717090 0.972596 3.451256 35 H 2.844881 2.359780 6.090106 3.348665 4.011373 36 H 2.442369 7.132766 10.547833 6.047859 6.851392 37 H 4.410476 8.649350 11.383071 6.625203 7.512080 38 H 6.753046 10.705025 12.721848 8.011638 9.059230 39 H 7.106784 9.642663 9.787585 5.758644 7.680045 40 H 4.915170 7.283335 7.966981 3.581813 5.776705 41 H 6.501279 4.497505 2.583729 2.248394 3.931251 42 H 8.764869 4.498131 2.587613 5.970602 5.889411 43 H 7.269891 2.557583 4.499278 5.745250 5.020613 44 H 3.696827 2.323791 6.411197 3.345481 2.051443 45 H 3.624922 3.890333 6.706625 2.569254 2.057720 46 H 4.223805 4.805374 5.409630 2.567367 5.213720 47 H 3.538348 4.576946 6.401326 3.903328 5.931490 48 H 4.648439 3.724842 4.678737 3.271844 5.180265 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850182 6.688058 0.000000 9 N 9.806964 12.012250 7.606816 0.000000 10 C 1.318931 1.355932 6.152058 10.862960 0.000000 11 C 2.201372 1.318656 5.760552 11.720559 2.082946 12 C 2.440303 3.587314 3.289173 9.910121 3.468032 13 C 3.198339 4.419672 2.953898 9.960683 4.224039 14 C 4.643586 5.818272 2.463263 10.008183 5.715106 15 C 5.691061 6.889041 3.133082 10.287426 6.726731 16 C 4.971761 6.463464 1.301534 8.865646 6.189090 17 C 6.463425 8.097443 2.300813 7.744384 7.715937 18 C 5.740808 7.617394 1.376349 6.843739 7.045086 19 C 8.882409 11.095667 6.465060 1.159412 9.992803 20 C 6.220442 8.289007 2.455742 5.377784 7.515775 21 C 7.228907 9.254534 3.729603 4.819513 8.482114 22 C 7.971720 10.079779 4.867797 3.501345 9.180858 23 C 7.830725 10.036696 5.070826 2.586423 9.011667 24 C 6.910969 9.155685 4.228668 3.501573 8.108605 25 C 6.047350 8.245401 2.849236 4.820629 7.316302 26 C 3.621409 4.165715 4.409970 11.310404 4.258649 27 C 4.000831 4.543339 5.167448 11.524429 4.470060 28 C 4.963166 4.962411 6.510134 12.848766 5.124677 29 C 5.550563 5.068382 7.178635 13.908671 5.572989 30 C 5.280235 4.722996 6.658395 13.740037 5.398888 31 C 4.366533 4.258755 5.336330 12.503072 4.762030 32 H 2.094528 2.144695 6.882972 10.891777 1.077439 33 H 3.224364 2.146997 6.088940 12.467863 3.140531 34 H 3.497285 5.417246 1.961381 8.143441 4.744535 35 H 5.063424 5.866773 3.314894 10.914417 6.005941 36 H 7.350992 8.954516 3.340554 7.705685 8.581919 37 H 7.624697 9.511804 4.075893 5.620153 8.857852 38 H 8.841291 10.899448 5.825719 3.483152 10.018270 39 H 7.088732 9.347382 4.861798 3.484094 8.221035 40 H 5.505106 7.690764 2.492028 5.632001 6.768395 41 H 3.954541 4.918820 4.919455 10.749406 4.542481 42 H 6.461931 5.754212 8.247109 14.916524 6.338781 43 H 6.035497 5.191785 7.413522 14.629847 6.057368 44 H 3.283751 3.899738 3.763667 10.633816 4.107080 45 H 2.618402 4.195358 2.695685 8.930937 3.814465 46 H 5.622662 7.074687 2.924629 9.531927 6.711129 47 H 6.651969 7.841416 3.442830 10.486300 7.718244 48 H 5.879950 6.795549 4.132807 11.228141 6.761145 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439223 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866793 3.896901 2.549980 1.529058 0.000000 16 C 5.365703 2.892107 2.503812 1.499647 2.477763 17 C 7.054218 4.644506 4.772234 3.903890 4.682944 18 C 6.703051 4.263530 4.238405 3.656516 4.326014 19 C 10.730378 8.835990 8.881200 8.881430 9.192102 20 C 7.544428 5.242703 5.249837 4.912716 5.438182 21 C 8.531345 6.309990 6.508877 6.131034 6.725131 22 C 9.485447 7.381149 7.567855 7.321310 7.829409 23 C 9.563992 7.548653 7.585057 7.508319 7.869301 24 C 8.698351 6.686814 6.541425 6.558240 6.809025 25 C 7.652553 5.486644 5.287233 5.200075 5.508831 26 C 3.289602 2.527683 1.516853 2.516189 3.004264 27 C 4.022620 3.635848 2.525830 3.555053 3.567988 28 C 4.603141 4.771015 3.793503 4.696191 4.572100 29 C 4.614851 5.106161 4.334260 5.072567 5.081128 30 C 3.982045 4.384020 3.832055 4.406790 4.702403 31 C 3.266230 3.081932 2.546905 3.134053 3.707938 32 H 3.123147 4.454084 5.119005 6.635864 7.563660 33 H 1.077243 2.824373 3.702314 4.709068 5.898106 34 H 4.704592 2.636452 1.919521 2.479561 3.009414 35 H 4.634455 2.753587 2.157481 1.089609 2.153866 36 H 7.918841 5.584706 5.821978 4.936895 5.688621 37 H 8.707591 6.489490 6.815479 6.306815 7.009138 38 H 10.311767 8.253924 8.534816 8.253651 8.805287 39 H 9.001736 7.131055 6.870043 7.025355 7.144810 40 H 7.110054 4.979929 4.552446 4.566398 4.737537 41 H 4.531150 3.894719 2.722396 3.780375 3.654314 42 H 5.438237 6.153164 5.413612 6.115853 6.037379 43 H 4.437434 5.042189 4.676268 5.095381 5.453631 44 H 2.639267 1.086292 2.183255 2.663883 4.134562 45 H 3.272461 1.087350 2.157229 2.846442 4.213094 46 H 6.183609 4.175021 2.772077 2.157864 1.088362 47 H 6.752544 4.686168 3.498513 2.163464 1.088353 48 H 5.818350 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714139 3.015043 2.496366 3.708430 1.398897 22 C 5.964675 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195471 4.257325 1.427011 2.791362 24 C 5.521176 4.938350 3.753449 2.446543 2.417684 25 C 4.140542 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734840 27 C 4.828125 7.187927 6.530307 10.534405 7.363118 28 C 6.071580 8.466919 7.874914 11.877283 8.739316 29 C 6.522915 8.911641 8.507864 12.898895 9.517921 30 C 5.829158 8.135074 7.910540 12.682331 9.047123 31 C 4.500094 6.782019 6.560219 11.426462 7.714718 32 H 7.059170 8.501245 7.732598 10.104521 8.038536 33 H 5.474164 7.182714 7.017677 11.440468 8.010825 34 H 2.470414 4.214237 3.203593 7.088303 3.802828 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718494 2.721969 4.570563 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157529 5.876048 4.619403 2.667716 3.397224 40 H 3.756307 4.032634 2.677026 4.580286 2.144395 41 H 4.847972 7.102664 6.268733 9.801485 6.920567 42 H 7.580109 9.971402 9.579872 13.921212 10.586375 43 H 6.474589 8.684633 8.601614 13.555109 9.809010 44 H 3.044641 4.662577 4.599638 9.535476 5.744066 45 H 2.631735 3.929813 3.455195 7.854385 4.314546 46 H 2.745162 4.782415 4.140489 8.473112 5.014404 47 H 2.699092 4.526510 4.395796 9.382185 5.560852 48 H 3.427876 5.713621 5.374976 10.150544 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015545 9.053892 8.999619 7.885103 6.674499 27 C 8.706674 9.619016 9.369445 8.139118 7.046828 28 C 10.083660 11.000501 10.732993 9.484322 8.412918 29 C 10.820411 11.834005 11.694282 10.505167 9.356467 30 C 10.279633 11.387085 11.407708 10.316563 9.085724 31 C 8.923645 10.050484 10.126526 9.085021 7.826038 32 H 8.965764 9.529444 9.243767 8.345735 7.704922 33 H 8.978263 10.028603 10.214791 9.380436 8.252678 34 H 5.149292 6.027666 5.844188 4.703434 3.517946 35 H 6.802471 8.064205 8.377846 7.511499 6.139667 36 H 2.909848 4.235146 5.267315 5.289040 4.294299 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286455 9.087136 8.705432 7.418687 6.423822 42 H 11.894971 12.899905 12.734416 11.525892 10.396907 43 H 10.990502 12.148166 12.253557 11.212373 9.951697 44 H 6.708000 7.877746 8.206706 7.445582 6.197748 45 H 5.310482 6.356013 6.568172 5.796737 4.630960 46 H 6.362741 7.338466 7.212620 6.061707 4.842003 47 H 6.749213 7.894657 8.044706 7.085088 5.784514 48 H 7.780703 8.868328 8.852745 7.736719 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138790 5.137817 5.713120 6.259910 6.255464 33 H 3.393727 4.307252 4.736877 4.448273 3.557832 34 H 3.181747 3.591559 4.973213 5.854982 5.614911 35 H 2.709670 3.938215 4.876677 4.949811 4.038894 36 H 7.234992 8.256607 9.528866 9.938509 9.113511 37 H 8.326244 9.154257 10.513613 11.135749 10.472772 38 H 10.034514 10.646467 12.028860 12.830304 12.335244 39 H 8.101109 8.172866 9.469755 10.584738 10.536179 40 H 5.845691 6.097736 7.445938 8.444766 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898859 4.197622 5.176186 5.236965 4.263408 45 H 3.443761 4.433342 5.668860 6.124763 5.451770 46 H 3.360036 3.611733 4.716622 5.485249 5.324339 47 H 3.995956 4.611077 5.522621 5.912994 5.448139 48 H 2.664144 3.038887 3.795296 4.214909 3.949878 31 32 33 34 35 31 C 0.000000 32 H 5.717811 0.000000 33 H 2.931907 4.152748 0.000000 34 H 4.416209 5.388140 5.246141 0.000000 35 H 2.804245 7.004639 4.399280 3.488796 0.000000 36 H 7.763651 9.348649 8.016803 5.250608 5.199771 37 H 9.098696 9.414572 9.050835 5.696840 6.828822 38 H 10.984096 10.350753 10.832990 7.057673 8.936630 39 H 9.377393 8.350023 9.752910 4.963965 8.038070 40 H 7.067304 7.169688 7.724729 2.691090 5.585013 41 H 3.358320 5.064731 5.006525 3.154336 4.414027 42 H 3.376735 6.943517 5.222040 6.904324 5.947150 43 H 2.129379 6.934199 3.784964 6.532446 4.530452 44 H 2.971930 5.153365 2.541350 3.533720 2.451209 45 H 4.131002 4.682223 3.705243 2.395422 3.255540 46 H 4.353268 7.438487 6.391871 2.552957 3.054030 47 H 4.500949 8.579718 6.691621 3.837348 2.508587 48 H 3.199565 7.595360 5.774837 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686213 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175918 8.844813 10.138284 7.348462 5.422735 42 H 10.993713 12.213754 13.900976 11.566751 9.466284 43 H 9.610310 11.099077 13.062648 11.485742 9.182452 44 H 5.522594 6.719475 8.685176 7.983188 5.777249 45 H 4.826437 5.503093 7.206592 6.318551 4.272299 46 H 5.800034 6.802171 8.358530 6.287293 3.970798 47 H 5.429684 6.936638 8.818331 7.499701 5.133033 48 H 6.718210 8.072414 9.857023 7.990499 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657592 6.246430 4.715529 0.000000 45 H 4.478319 7.181647 6.118508 1.767090 0.000000 46 H 3.371520 6.436915 6.187919 4.651635 4.331888 47 H 4.720230 6.816437 6.074739 4.766741 4.906380 48 H 3.315820 5.104004 4.705286 4.427656 4.776952 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389093 0.0704136 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 3134.6463823712 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6065303617 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000036 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 5.11D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000027 0.000005716 0.000002184 2 9 0.000002847 0.000004346 0.000002027 3 9 -0.000002751 -0.000002408 -0.000001271 4 8 -0.000001121 -0.000001319 -0.000000602 5 7 0.000004902 -0.000001249 0.000000050 6 7 0.000004849 -0.000003801 -0.000000915 7 7 0.000007306 -0.000003125 -0.000000168 8 7 -0.000001517 0.000001253 0.000000468 9 7 -0.000003685 -0.000007408 -0.000003337 10 6 0.000006136 -0.000004820 -0.000001070 11 6 0.000006428 -0.000000614 0.000000388 12 6 0.000002982 0.000000387 0.000000576 13 6 0.000000452 0.000000712 0.000000364 14 6 -0.000001169 0.000003196 0.000001139 15 6 -0.000004043 0.000003415 0.000000877 16 6 -0.000000847 0.000003027 0.000001158 17 6 -0.000000226 0.000003972 0.000001469 18 6 -0.000001036 0.000001729 0.000000427 19 6 -0.000003128 -0.000005973 -0.000002620 20 6 -0.000001647 -0.000000214 -0.000000285 21 6 -0.000000885 -0.000000041 -0.000000162 22 6 -0.000001391 -0.000001845 -0.000000927 23 6 -0.000002705 -0.000003964 -0.000001858 24 6 -0.000003478 -0.000004206 -0.000002091 25 6 -0.000002888 -0.000002361 -0.000001270 26 6 0.000000155 0.000000903 0.000000411 27 6 -0.000001118 -0.000000916 -0.000000626 28 6 -0.000001443 -0.000000710 -0.000000373 29 6 -0.000000035 0.000001031 0.000000373 30 6 0.000001483 0.000002719 0.000001098 31 6 0.000001353 0.000002716 0.000001167 32 1 0.000006563 -0.000006688 -0.000001815 33 1 0.000006821 0.000000855 0.000001201 34 1 -0.000001313 -0.000001165 -0.000000629 35 1 -0.000000177 0.000004798 0.000001811 36 1 0.000000135 0.000004871 0.000001903 37 1 0.000000156 0.000001583 0.000000638 38 1 -0.000000797 -0.000001702 -0.000000725 39 1 -0.000004422 -0.000005844 -0.000002807 40 1 -0.000003514 -0.000002532 -0.000001369 41 1 -0.000002319 -0.000002250 -0.000001164 42 1 -0.000000198 0.000001049 0.000000426 43 1 0.000002415 0.000004160 0.000001922 44 1 0.000003989 0.000002330 0.000001360 45 1 0.000003160 0.000000089 0.000000451 46 1 -0.000005061 0.000001768 0.000000071 47 1 -0.000005003 0.000005028 0.000001321 48 1 -0.000004242 0.000003504 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000061 Search for a local minimum. Step number 177 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 177 DE= -3.27D-11 DEPred=-2.01D-11 R= 1.63D+00 Trust test= 1.63D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-7.14384489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 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-0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000039 0.000004 NO Predicted change in Energy=-3.527829D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103179 6.706954 2 9 0 -1.697959 11.030861 3.033331 3 9 0 2.321140 9.169690 -0.074246 4 8 0 1.177309 8.315286 4.492330 5 7 0 1.079652 11.286655 4.980766 6 7 0 2.365463 11.070300 5.325464 7 7 0 2.158565 13.025063 4.211885 8 7 0 -0.480508 7.326293 6.511771 9 7 0 3.577040 4.015034 12.028614 10 6 0 2.968308 12.140079 4.844079 11 6 0 0.977245 12.448363 4.315596 12 6 0 0.046928 10.313785 5.240859 13 6 0 0.063487 9.133597 4.239502 14 6 0 -1.258129 8.319254 4.395877 15 6 0 -1.262509 7.089581 3.487086 16 6 0 -1.427898 7.895371 5.824319 17 6 0 -2.170529 7.374856 8.072288 18 6 0 -0.877205 7.027838 7.795473 19 6 0 2.820722 4.525172 11.313087 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209369 6.270747 10.078595 22 6 0 0.686365 5.659848 10.934079 23 6 0 1.889802 5.153214 10.432568 24 6 0 2.181358 5.264840 9.070392 25 6 0 1.275697 5.875482 8.223219 26 6 0 0.192759 9.629652 2.811895 27 6 0 1.221334 9.171604 1.995005 28 6 0 1.317703 9.627950 0.693628 29 6 0 0.424067 10.533407 0.153388 30 6 0 -0.604293 11.000374 0.960194 31 6 0 -0.697936 10.542417 2.259051 32 1 0 4.029006 12.289429 4.960222 33 1 0 0.037470 12.824276 3.946861 34 1 0 0.991859 7.854049 5.328280 35 1 0 -2.085131 8.975079 4.125309 36 1 0 -2.727359 7.232227 8.982016 37 1 0 -1.127571 6.672539 10.482514 38 1 0 0.464491 5.577959 11.988019 39 1 0 3.110661 4.872299 8.683990 40 1 0 1.494890 5.956675 7.169177 41 1 0 1.937672 8.464715 2.381689 42 1 0 0.534557 10.864855 -0.868143 43 1 0 -1.328835 11.713598 0.596356 44 1 0 -0.907544 10.831501 5.209461 45 1 0 0.199163 9.921015 6.243299 46 1 0 -0.412092 6.452164 3.721655 47 1 0 -2.178042 6.518120 3.627598 48 1 0 -1.197673 7.387410 2.442114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849531 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647053 4.215471 4.784556 0.000000 5 N 5.382608 3.401920 5.619251 3.012830 0.000000 6 N 6.201990 4.665494 5.724609 3.113828 1.348680 7 N 7.487694 4.498734 5.767257 4.819078 2.185701 8 N 2.551101 5.225472 7.390735 2.793672 4.523555 9 N 9.328373 12.568315 13.214650 9.002579 10.430032 10 C 7.364392 5.126717 5.782038 4.237977 2.077026 11 C 6.297009 3.287892 5.641495 4.141689 1.342573 12 C 3.966844 2.903792 5.893330 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789336 2.437351 3.822667 15 C 3.752970 3.991140 5.463743 2.909567 5.033114 16 C 1.731166 4.206404 7.104382 2.955948 4.301185 17 C 1.711870 6.243459 9.474309 4.990844 5.951752 18 C 2.538386 6.275016 8.760675 4.097475 5.467119 19 C 8.171588 11.458482 12.308228 7.974239 9.425883 20 C 3.975442 7.546950 9.488476 4.771024 6.242607 21 C 4.688197 8.631936 10.857603 6.108139 7.266964 22 C 6.059623 9.846553 11.669392 6.984877 8.201071 23 C 6.749035 10.107792 11.256610 6.767035 8.246065 24 C 6.283987 9.205552 9.944435 5.592135 7.362137 25 C 4.971896 7.896550 8.988476 4.458908 6.311318 26 C 5.204110 2.363733 3.615437 2.349630 2.869885 27 C 6.352221 3.613479 2.343370 2.640426 3.661732 28 C 7.503057 4.066521 1.344068 4.021559 4.602991 29 C 7.740921 3.611721 2.347430 4.930908 4.929579 30 C 6.833823 2.344127 3.602726 4.781192 4.368367 31 C 5.531203 1.355778 4.055056 3.669359 3.334883 32 H 8.283884 6.172117 6.164045 4.913747 3.115231 33 H 6.208929 2.657554 5.894103 4.682709 2.125883 34 H 4.138782 4.753320 5.717097 0.972596 3.451269 35 H 2.844879 2.359778 6.090104 3.348664 4.011365 36 H 2.442369 7.132750 10.547843 6.047869 6.851403 37 H 4.410472 8.649314 11.383082 6.625208 7.512065 38 H 6.753043 10.704988 12.721868 8.011643 9.059207 39 H 7.106786 9.642648 9.787626 5.758647 7.680028 40 H 4.915174 7.283328 7.967015 3.581816 5.776699 41 H 6.501287 4.497506 2.583729 2.248397 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889378 43 H 7.269886 2.557583 4.499277 5.745251 5.020572 44 H 3.696812 2.323800 6.411208 3.345479 2.051442 45 H 3.624963 3.890338 6.706613 2.569246 2.057723 46 H 4.223792 4.805383 5.409656 2.567364 5.213729 47 H 3.538334 4.576949 6.401337 3.903325 5.931489 48 H 4.648432 3.724856 4.678743 3.271831 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850203 6.688061 0.000000 9 N 9.806983 12.012241 7.606818 0.000000 10 C 1.318931 1.355931 6.152078 10.862985 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440304 3.587315 3.289151 9.910074 3.468032 13 C 3.198316 4.419685 2.953893 9.960673 4.224030 14 C 4.643577 5.818272 2.463265 10.008188 5.715099 15 C 5.691041 6.889051 3.133094 10.287457 6.726721 16 C 4.971782 6.463466 1.301534 8.865647 6.189107 17 C 6.463480 8.097444 2.300813 7.744382 7.715978 18 C 5.740849 7.617395 1.376349 6.843739 7.045119 19 C 8.882431 11.095659 6.465062 1.159412 9.992830 20 C 6.220479 8.289005 2.455742 5.377784 7.515808 21 C 7.228950 9.254522 3.729601 4.819513 8.482148 22 C 7.971758 10.079765 4.867796 3.501345 9.180891 23 C 7.830752 10.036690 5.070827 2.586423 9.011696 24 C 6.910988 9.155690 4.228670 3.501574 8.108633 25 C 6.047373 8.245409 2.849239 4.820629 7.316331 26 C 3.621345 4.165715 4.409969 11.310402 4.258602 27 C 4.000754 4.543358 5.167457 11.524446 4.470009 28 C 4.963071 4.962414 6.510144 12.848786 5.124601 29 C 5.550463 5.068355 7.178640 13.908681 5.572893 30 C 5.280144 4.722948 6.658393 13.740030 5.398793 31 C 4.366459 4.258719 5.336325 12.503060 4.761957 32 H 2.094528 2.144695 6.883003 10.891834 1.077439 33 H 3.224365 2.146997 6.088915 12.467799 3.140531 34 H 3.497294 5.417280 1.961388 8.143443 4.744560 35 H 5.063410 5.866755 3.314893 10.914415 6.005922 36 H 7.351055 8.954515 3.340553 7.705681 8.581966 37 H 7.624746 9.511784 4.075890 5.620153 8.857887 38 H 8.841332 10.899427 5.825718 3.483151 10.018303 39 H 7.088740 9.347394 4.861801 3.484095 8.221059 40 H 5.505119 7.690783 2.492034 5.632002 6.768421 41 H 3.954478 4.918860 4.919469 10.749434 4.542453 42 H 6.461825 5.754179 8.247115 14.916537 6.338676 43 H 6.035407 5.191719 7.413518 14.629833 6.057266 44 H 3.283757 3.899730 3.763623 10.633746 4.107080 45 H 2.618422 4.195356 2.695665 8.930874 3.814476 46 H 5.622650 7.074716 2.924641 9.531963 6.711134 47 H 6.651957 7.841419 3.442851 10.486346 7.718236 48 H 5.879909 6.795553 4.132816 11.228169 6.761116 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439246 1.547848 0.000000 14 C 4.696050 2.528897 1.560217 0.000000 15 C 5.866811 3.896901 2.549980 1.529058 0.000000 16 C 5.365696 2.892103 2.503813 1.499648 2.477763 17 C 7.054197 4.644503 4.772237 3.903889 4.682943 18 C 6.703031 4.263511 4.238402 3.656516 4.326023 19 C 10.730342 8.835945 8.881189 8.881434 9.192130 20 C 7.544402 5.242672 5.249830 4.912718 5.438199 21 C 8.531304 6.309955 6.508868 6.131032 6.725146 22 C 9.485403 7.381109 7.567845 7.321310 7.829429 23 C 9.563959 7.548610 7.585047 7.508323 7.869327 24 C 8.698332 6.686775 6.541418 6.558246 6.809053 25 C 7.652540 5.486610 5.287228 5.200081 5.508856 26 C 3.289630 2.527681 1.516853 2.516191 3.004271 27 C 4.022669 3.635846 2.525830 3.555056 3.567997 28 C 4.603183 4.771011 3.793503 4.696195 4.572113 29 C 4.614871 5.106156 4.334260 5.072571 5.081144 30 C 3.982042 4.384015 3.832055 4.406793 4.702418 31 C 3.266227 3.081927 2.546905 3.134055 3.707950 32 H 3.123147 4.454085 5.118989 6.635855 7.563642 33 H 1.077243 2.824373 3.702354 4.709078 5.898141 34 H 4.704622 2.636445 1.919520 2.479564 3.009416 35 H 4.634443 2.753591 2.157482 1.089609 2.153866 36 H 7.918816 5.584704 5.821981 4.936895 5.688619 37 H 8.707541 6.489458 6.815469 6.306810 7.009147 38 H 10.311714 8.253882 8.534804 8.253650 8.805305 39 H 9.001726 7.131015 6.870037 7.025364 7.144842 40 H 7.110056 4.979901 4.552444 4.566408 4.737565 41 H 4.531211 3.894718 2.722396 3.780378 3.654320 42 H 5.438255 6.153159 5.413612 6.115858 6.037396 43 H 4.437413 5.042183 4.676268 5.095384 5.453646 44 H 2.639255 1.086293 2.183254 2.663872 4.134555 45 H 3.272452 1.087350 2.157229 2.846455 4.213100 46 H 6.183642 4.175021 2.772080 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818371 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964673 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709139 1.398283 26 C 3.835225 6.192008 5.722788 10.258273 6.734838 27 C 4.828130 7.187934 6.530316 10.534420 7.363129 28 C 6.071585 8.466924 7.874923 11.877302 8.739328 29 C 6.522918 8.911641 8.507866 12.898904 9.517926 30 C 5.829157 8.135069 7.910535 12.682324 9.047117 31 C 4.500092 6.782013 6.560212 11.426450 7.714709 32 H 7.059193 8.501306 7.732651 10.104579 8.038593 33 H 5.474144 7.182658 7.017631 11.440406 8.010772 34 H 2.470423 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207425 6.598729 2.934293 37 H 4.825380 2.718492 2.721968 4.570563 2.155806 38 H 6.851477 5.050259 4.634624 2.667530 3.396653 39 H 6.157533 5.876047 4.619403 2.667716 3.397224 40 H 3.756312 4.032634 2.677027 4.580286 2.144395 41 H 4.847980 7.102677 6.268748 9.801512 6.920587 42 H 7.580112 9.971403 9.579875 13.921224 10.586381 43 H 6.474586 8.684624 8.601605 13.555095 9.809000 44 H 3.044614 4.662542 4.599590 9.535407 5.744008 45 H 2.631749 3.929830 3.455182 7.854325 4.314512 46 H 2.745160 4.782411 4.140498 8.473146 5.014422 47 H 2.699096 4.526513 4.395813 9.382229 5.560880 48 H 3.427877 5.713621 5.374983 10.150569 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015539 9.053886 8.999617 7.885105 6.674502 27 C 8.706681 9.619026 9.369460 8.139136 7.046845 28 C 10.083668 11.000511 10.733010 9.484344 8.412938 29 C 10.820409 11.834005 11.694289 10.505181 9.356480 30 C 10.279619 11.387072 11.407702 10.316565 9.085726 31 C 8.923628 10.050467 10.126514 9.085016 7.826035 32 H 8.965829 9.529509 9.243826 8.345786 7.704971 33 H 8.978186 10.028524 10.214730 9.380399 8.252647 34 H 5.149299 6.027672 5.844191 4.703436 3.517949 35 H 6.802464 8.064199 8.377844 7.511501 6.139670 36 H 2.909846 4.235143 5.267311 5.289037 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087157 8.705457 7.418714 6.423847 42 H 11.894970 12.899906 12.734426 11.525909 10.396923 43 H 10.990482 12.148146 12.253544 11.212369 9.951696 44 H 6.707934 7.877677 8.206639 7.445523 6.197694 45 H 5.310447 6.355967 6.568116 5.796681 4.630912 46 H 6.362758 7.338489 7.212651 6.061740 4.842032 47 H 6.749239 7.894690 8.044746 7.085130 5.784551 48 H 7.780715 8.868345 8.852767 7.736744 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138727 5.137739 5.713008 6.259780 6.255346 33 H 3.393801 4.307352 4.736985 4.448368 3.557901 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234993 8.256614 9.528871 9.938508 9.113504 37 H 8.326234 9.154260 10.513615 11.135741 10.472752 38 H 10.034505 10.646474 12.028868 12.830300 12.335226 39 H 8.101115 8.172888 9.469783 10.584758 10.536186 40 H 5.845700 6.097758 7.445964 8.444787 8.270244 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176197 5.236977 4.263420 45 H 3.443758 4.433334 5.668850 6.124755 5.451767 46 H 3.360050 3.611753 4.716647 5.485275 5.324362 47 H 3.995960 4.611084 5.522631 5.913006 5.448149 48 H 2.664148 3.038889 3.795305 4.214926 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.717723 0.000000 33 H 2.931963 4.152748 0.000000 34 H 4.416209 5.388165 5.246173 0.000000 35 H 2.804243 7.004617 4.399272 3.488799 0.000000 36 H 7.763644 9.348720 8.016737 5.250622 5.199769 37 H 9.098675 9.414639 9.050742 5.696848 6.828812 38 H 10.984075 10.350822 10.832898 7.057678 8.936622 39 H 9.377393 8.350067 9.752888 4.963964 8.038074 40 H 7.067309 7.169728 7.724722 2.691090 5.585020 41 H 3.358320 5.064677 5.006626 3.154342 4.414026 42 H 3.376735 6.943373 5.222134 6.904327 5.947148 43 H 2.129379 6.934073 3.785008 6.532446 4.530450 44 H 2.971940 5.153367 2.541331 3.533705 2.451204 45 H 4.131000 4.682239 3.705226 2.395407 3.255561 46 H 4.353285 7.438485 6.391920 2.552960 3.054030 47 H 4.500956 8.579705 6.691639 3.837356 2.508585 48 H 3.199581 7.595316 5.774890 3.652637 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686210 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768732 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844827 10.138303 7.348493 5.422763 42 H 10.993712 12.213745 13.900974 11.566775 9.466307 43 H 9.610299 11.099050 13.062622 11.485745 9.182460 44 H 5.522560 6.719409 8.685104 7.983133 5.777205 45 H 4.826456 5.503068 7.206548 6.318490 4.272253 46 H 5.800030 6.802182 8.358552 6.287331 3.970830 47 H 5.429686 6.936656 8.818363 7.499747 5.133072 48 H 6.718209 8.072421 9.857038 7.990528 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246442 4.715541 0.000000 45 H 4.478309 7.181638 6.118505 1.767090 0.000000 46 H 3.371537 6.436943 6.187941 4.651627 4.331887 47 H 4.720235 6.816449 6.074749 4.766730 4.906393 48 H 3.315814 5.104022 4.705309 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389102 0.0704136 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 3134.6472578401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6074058114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000047 -0.000010 0.000008 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 435. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1419 949. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000147 0.000005659 0.000002263 2 9 0.000002931 0.000004235 0.000002014 3 9 -0.000002768 -0.000002421 -0.000001229 4 8 -0.000000981 -0.000001382 -0.000000738 5 7 0.000004421 -0.000001474 0.000000210 6 7 0.000004423 -0.000003602 -0.000000827 7 7 0.000007696 -0.000003157 -0.000000326 8 7 -0.000001366 0.000001256 0.000000211 9 7 -0.000003560 -0.000007529 -0.000003273 10 6 0.000006248 -0.000004404 -0.000001172 11 6 0.000006525 -0.000001121 0.000000427 12 6 0.000003247 0.000000787 0.000000633 13 6 0.000000021 0.000000847 0.000000384 14 6 -0.000001078 0.000003131 0.000000973 15 6 -0.000004039 0.000003350 0.000000739 16 6 -0.000000911 0.000003330 0.000001091 17 6 -0.000000260 0.000004090 0.000001595 18 6 -0.000001167 0.000001701 0.000000570 19 6 -0.000003354 -0.000005778 -0.000002766 20 6 -0.000001620 -0.000000272 -0.000000324 21 6 -0.000000862 -0.000000019 -0.000000090 22 6 -0.000001374 -0.000001926 -0.000000847 23 6 -0.000002608 -0.000004034 -0.000001813 24 6 -0.000003405 -0.000004219 -0.000002003 25 6 -0.000002989 -0.000002332 -0.000001271 26 6 0.000000115 0.000000799 0.000000339 27 6 -0.000001367 -0.000000815 -0.000000414 28 6 -0.000001294 -0.000000714 -0.000000616 29 6 -0.000000091 0.000000986 0.000000469 30 6 0.000001301 0.000002744 0.000001312 31 6 0.000001511 0.000002577 0.000001154 32 1 0.000006558 -0.000006741 -0.000001748 33 1 0.000006828 0.000000930 0.000001151 34 1 -0.000001365 -0.000001205 -0.000000595 35 1 -0.000000059 0.000004740 0.000001826 36 1 0.000000113 0.000004831 0.000001850 37 1 0.000000165 0.000001544 0.000000604 38 1 -0.000000783 -0.000001709 -0.000000793 39 1 -0.000004449 -0.000005843 -0.000002789 40 1 -0.000003523 -0.000002514 -0.000001432 41 1 -0.000002261 -0.000002301 -0.000001114 42 1 -0.000000171 0.000001054 0.000000367 43 1 0.000002430 0.000004161 0.000001887 44 1 0.000004202 0.000002373 0.000001453 45 1 0.000003109 0.000000044 0.000000384 46 1 -0.000005048 0.000001771 0.000000062 47 1 -0.000005002 0.000005066 0.000001355 48 1 -0.000004236 0.000003508 0.000000856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007696 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000065 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= 5.05D-11 DEPred=-3.53D-11 R=-1.43D+00 Trust test=-1.43D+00 RLast= 1.64D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-7.57070730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.51286 0.48714 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001921 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 -0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 -0.00000 0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 -0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 -0.00000 0.00000 2.06838 A73 2.07459 0.00000 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-0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 0.00000 0.00435 D116 -3.14156 0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 -0.00000 0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 -0.00000 0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.512496D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103192 6.706963 2 9 0 -1.697970 11.030856 3.033316 3 9 0 2.321143 9.169678 -0.074239 4 8 0 1.177309 8.315306 4.492341 5 7 0 1.079647 11.286667 4.980769 6 7 0 2.365448 11.070319 5.325508 7 7 0 2.158583 13.025055 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015009 12.028595 10 6 0 2.968307 12.140086 4.844115 11 6 0 0.977260 12.448359 4.315568 12 6 0 0.046915 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258130 8.319260 4.395882 15 6 0 -1.262504 7.089584 3.487094 16 6 0 -1.427898 7.895381 5.824324 17 6 0 -2.170524 7.374867 8.072295 18 6 0 -0.877202 7.027844 7.795477 19 6 0 2.820724 4.525154 11.313073 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209365 6.270739 10.078594 22 6 0 0.686369 5.659834 10.934074 23 6 0 1.889804 5.153202 10.432559 24 6 0 2.181359 5.264836 9.070383 25 6 0 1.275699 5.875484 8.223215 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221333 9.171605 1.995011 28 6 0 1.317703 9.627940 0.693630 29 6 0 0.424063 10.533388 0.153381 30 6 0 -0.604301 11.000357 0.960181 31 6 0 -0.697943 10.542410 2.259041 32 1 0 4.029002 12.289438 4.960286 33 1 0 0.037495 12.824263 3.946798 34 1 0 0.991857 7.854067 5.328290 35 1 0 -2.085135 8.975081 4.125311 36 1 0 -2.727353 7.232238 8.982024 37 1 0 -1.127567 6.672529 10.482516 38 1 0 0.464495 5.577938 11.988013 39 1 0 3.110662 4.872298 8.683979 40 1 0 1.494891 5.956684 7.169173 41 1 0 1.937674 8.464721 2.381701 42 1 0 0.534553 10.864828 -0.868153 43 1 0 -1.328845 11.713575 0.596335 44 1 0 -0.907554 10.831522 5.209444 45 1 0 0.199138 9.921038 6.243299 46 1 0 -0.412082 6.452174 3.721664 47 1 0 -2.178033 6.518118 3.627610 48 1 0 -1.197672 7.387411 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647049 4.215471 4.784555 0.000000 5 N 5.382603 3.401936 5.619258 3.012821 0.000000 6 N 6.201968 4.665520 5.724655 3.113831 1.348680 7 N 7.487696 4.498759 5.767248 4.819056 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523557 9 N 9.328374 12.568330 13.214632 9.002577 10.430045 10 C 7.364378 5.126747 5.782072 4.237967 2.077026 11 C 6.297017 3.287908 5.641469 4.141666 1.342573 12 C 3.966839 2.903794 5.893332 2.414965 1.442444 13 C 3.993451 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752975 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301184 17 C 1.711870 6.243466 9.474304 4.990839 5.951749 18 C 2.538386 6.275025 8.760668 4.097472 5.467121 19 C 8.171588 11.458496 12.308211 7.974237 9.425894 20 C 3.975442 7.546961 9.488466 4.771022 6.242613 21 C 4.688198 8.631952 10.857594 6.108137 7.266973 22 C 6.059624 9.846569 11.669381 6.984875 8.201083 23 C 6.749036 10.107806 11.256595 6.767033 8.246076 24 C 6.283987 9.205561 9.944418 5.592133 7.362144 25 C 4.971896 7.896558 8.988460 4.458905 6.311323 26 C 5.204110 2.363733 3.615437 2.349629 2.869893 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603000 29 C 7.740922 3.611721 2.347430 4.930907 4.929594 30 C 6.833825 2.344127 3.602726 4.781191 4.368384 31 C 5.531205 1.355778 4.055056 3.669359 3.334898 32 H 8.283864 6.172151 6.164100 4.913741 3.115231 33 H 6.208952 2.657556 5.894047 4.682680 2.125883 34 H 4.138776 4.753321 5.717093 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132759 10.547838 6.047865 6.851400 37 H 4.410474 8.649333 11.383077 6.625207 7.512076 38 H 6.753045 10.705007 12.721858 8.011641 9.059220 39 H 7.106785 9.642654 9.787604 5.758645 7.680034 40 H 4.915172 7.283330 7.966997 3.581813 5.776700 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970602 5.889394 43 H 7.269889 2.557583 4.499277 5.745250 5.020592 44 H 3.696821 2.323795 6.411203 3.345480 2.051443 45 H 3.624944 3.890335 6.706619 2.569250 2.057722 46 H 4.223798 4.805378 5.409642 2.567366 5.213725 47 H 3.538340 4.576948 6.401331 3.903326 5.931490 48 H 4.648435 3.724849 4.678740 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688059 0.000000 9 N 9.806974 12.012246 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862973 0.000000 11 C 2.201372 1.318656 5.760546 11.720539 2.082946 12 C 2.440303 3.587315 3.289162 9.910097 3.468032 13 C 3.198327 4.419679 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691050 6.889046 3.133089 10.287442 6.726725 16 C 4.971772 6.463465 1.301534 8.865646 6.189099 17 C 6.463455 8.097445 2.300813 7.744383 7.715960 18 C 5.740830 7.617396 1.376349 6.843739 7.045104 19 C 8.882421 11.095663 6.465061 1.159412 9.992817 20 C 6.220462 8.289007 2.455742 5.377784 7.515793 21 C 7.228932 9.254531 3.729602 4.819513 8.482134 22 C 7.971742 10.079774 4.867796 3.501345 9.180877 23 C 7.830739 10.036693 5.070827 2.586423 9.011682 24 C 6.910977 9.155687 4.228669 3.501574 8.108618 25 C 6.047360 8.245404 2.849238 4.820629 7.316316 26 C 3.621376 4.165714 4.409969 11.310403 4.258624 27 C 4.000791 4.543348 5.167452 11.524438 4.470033 28 C 4.963117 4.962412 6.510139 12.848776 5.124637 29 C 5.550511 5.068368 7.178637 13.908676 5.572939 30 C 5.280188 4.722971 6.658394 13.740033 5.398839 31 C 4.366495 4.258736 5.336327 12.503066 4.761992 32 H 2.094528 2.144695 6.882988 10.891806 1.077439 33 H 3.224364 2.146997 6.088927 12.467830 3.140531 34 H 3.497290 5.417263 1.961384 8.143442 4.744548 35 H 5.063416 5.866764 3.314894 10.914416 6.005931 36 H 7.351026 8.954518 3.340553 7.705683 8.581946 37 H 7.624726 9.511797 4.075892 5.620153 8.857874 38 H 8.841315 10.899440 5.825718 3.483151 10.018290 39 H 7.088733 9.347385 4.861799 3.484095 8.221044 40 H 5.505110 7.690771 2.492031 5.632001 6.768405 41 H 3.954508 4.918840 4.919462 10.749420 4.542466 42 H 6.461876 5.754194 8.247112 14.916530 6.338726 43 H 6.035450 5.191750 7.413520 14.629840 6.057315 44 H 3.283754 3.899734 3.763644 10.633780 4.107080 45 H 2.618413 4.195357 2.695675 8.930905 3.814471 46 H 5.622656 7.074701 2.924636 9.531946 6.711131 47 H 6.651963 7.841418 3.442841 10.486324 7.718240 48 H 5.879928 6.795551 4.132812 11.228155 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054209 4.644506 4.772236 3.903890 4.682943 18 C 6.703042 4.263521 4.238404 3.656516 4.326018 19 C 10.730359 8.835967 8.881194 8.881432 9.192116 20 C 7.544415 5.242687 5.249834 4.912717 5.438191 21 C 8.531326 6.309973 6.508873 6.131033 6.725138 22 C 9.485426 7.381129 7.567850 7.321310 7.829419 23 C 9.563976 7.548631 7.585052 7.508321 7.869315 24 C 8.698340 6.686793 6.541421 6.558243 6.809040 25 C 7.652545 5.486625 5.287230 5.200078 5.508844 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022645 3.635847 2.525830 3.555054 3.567992 28 C 4.603162 4.771013 3.793503 4.696193 4.572106 29 C 4.614861 5.106158 4.334260 5.072569 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702334 4.709074 5.898124 34 H 4.704607 2.636448 1.919521 2.479562 3.009415 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918831 5.584706 5.821980 4.936895 5.688619 37 H 8.707569 6.489476 6.815475 6.306813 7.009142 38 H 10.311742 8.253904 8.534811 8.253651 8.805296 39 H 9.001729 7.131033 6.870039 7.025359 7.144827 40 H 7.110052 4.979913 4.552443 4.566403 4.737552 41 H 4.531181 3.894719 2.722396 3.780376 3.654316 42 H 5.438246 6.153161 5.413612 6.115855 6.037388 43 H 4.437423 5.042186 4.676268 5.095383 5.453638 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213098 46 H 6.183626 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828127 7.187931 6.530312 10.534412 7.363123 28 C 6.071582 8.466922 7.874918 11.877292 8.739322 29 C 6.522917 8.911641 8.507865 12.898899 9.517923 30 C 5.829158 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426456 7.714714 32 H 7.059182 8.501278 7.732626 10.104551 8.038566 33 H 5.474154 7.182687 7.017654 11.440436 8.010799 34 H 2.470419 4.214243 3.203598 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268741 9.801498 6.920577 42 H 7.580111 9.971403 9.579873 13.921218 10.586378 43 H 6.474588 8.684629 8.601610 13.555102 9.809005 44 H 3.044628 4.662561 4.599614 9.535441 5.744037 45 H 2.631743 3.929824 3.455189 7.854355 4.314529 46 H 2.745161 4.782412 4.140493 8.473130 5.014413 47 H 2.699094 4.526510 4.395804 9.382207 5.560866 48 H 3.427876 5.713620 5.374980 10.150557 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885103 6.674500 27 C 8.706678 9.619022 9.369452 8.139127 7.046836 28 C 10.083665 11.000507 10.733001 9.484333 8.412927 29 C 10.820410 11.834006 11.694285 10.505173 9.356473 30 C 10.279626 11.387078 11.407705 10.316563 9.085724 31 C 8.923637 10.050476 10.126519 9.085018 7.826036 32 H 8.965800 9.529480 9.243798 8.345760 7.704945 33 H 8.978226 10.028565 10.214760 9.380416 8.252662 34 H 5.149296 6.027669 5.844189 4.703434 3.517947 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087147 8.705444 7.418700 6.423834 42 H 11.894971 12.899906 12.734420 11.525900 10.396914 43 H 10.990493 12.148157 12.253550 11.212370 9.951696 44 H 6.707968 7.877712 8.206672 7.445551 6.197719 45 H 5.310466 6.355991 6.568144 5.796707 4.630935 46 H 6.362749 7.338478 7.212636 6.061725 4.842018 47 H 6.749225 7.894673 8.044726 7.085111 5.784534 48 H 7.780709 8.868337 8.852756 7.736733 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138757 5.137776 5.713061 6.259843 6.255403 33 H 3.393765 4.307304 4.736932 4.448321 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256610 9.528868 9.938509 9.113508 37 H 8.326240 9.154259 10.513615 11.135746 10.472763 38 H 10.034510 10.646471 12.028864 12.830302 12.335236 39 H 8.101111 8.172876 9.469768 10.584747 10.536181 40 H 5.845694 6.097746 7.445950 8.444776 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360043 3.611742 4.716634 5.485262 5.324350 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416209 5.388152 5.246158 0.000000 35 H 2.804244 7.004628 4.399276 3.488797 0.000000 36 H 7.763648 9.348688 8.016772 5.250615 5.199770 37 H 9.098687 9.414611 9.050791 5.696845 6.828817 38 H 10.984086 10.350792 10.832945 7.057676 8.936626 39 H 9.377392 8.350042 9.752897 4.963964 8.038072 40 H 7.067305 7.169705 7.724723 2.691089 5.585016 41 H 3.358320 5.064702 5.006577 3.154339 4.414026 42 H 3.376735 6.943442 5.222088 6.904325 5.947149 43 H 2.129379 6.934133 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395414 3.255551 46 H 4.353277 7.438485 6.391896 2.552958 3.054030 47 H 4.500953 8.579710 6.691630 3.837352 2.508586 48 H 3.199573 7.595336 5.774864 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175925 8.844821 10.138294 7.348477 5.422748 42 H 10.993712 12.213750 13.900976 11.566762 9.466294 43 H 9.610305 11.099064 13.062635 11.485742 9.182455 44 H 5.522578 6.719443 8.685141 7.983158 5.777225 45 H 4.826449 5.503083 7.206572 6.318518 4.272273 46 H 5.800031 6.802176 8.358541 6.287313 3.970815 47 H 5.429684 6.936646 8.818346 7.499726 5.133054 48 H 6.718209 8.072417 9.857031 7.990515 5.625113 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371528 6.436929 6.187930 4.651631 4.331888 47 H 4.720232 6.816443 6.074744 4.766736 4.906387 48 H 3.315816 5.104013 4.705297 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468271044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069750849 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000024 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2353. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2749 2675. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3446 3298. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000122 0.000005687 0.000002194 2 9 0.000002893 0.000004299 0.000002014 3 9 -0.000002758 -0.000002412 -0.000001265 4 8 -0.000001080 -0.000001320 -0.000000630 5 7 0.000004841 -0.000001111 0.000000043 6 7 0.000004688 -0.000003786 -0.000000888 7 7 0.000007223 -0.000003066 -0.000000292 8 7 -0.000001453 0.000001264 0.000000329 9 7 -0.000003652 -0.000007442 -0.000003325 10 6 0.000006230 -0.000004842 -0.000001002 11 6 0.000006391 -0.000000854 0.000000401 12 6 0.000003128 0.000000545 0.000000609 13 6 0.000000269 0.000000729 0.000000311 14 6 -0.000001134 0.000003179 0.000001102 15 6 -0.000004048 0.000003387 0.000000814 16 6 -0.000000939 0.000003176 0.000001096 17 6 -0.000000255 0.000004032 0.000001515 18 6 -0.000001077 0.000001694 0.000000537 19 6 -0.000003157 -0.000005938 -0.000002621 20 6 -0.000001642 -0.000000237 -0.000000278 21 6 -0.000000875 -0.000000027 -0.000000144 22 6 -0.000001429 -0.000001857 -0.000000889 23 6 -0.000002678 -0.000003978 -0.000001900 24 6 -0.000003438 -0.000004212 -0.000002081 25 6 -0.000002916 -0.000002362 -0.000001250 26 6 0.000000206 0.000000835 0.000000329 27 6 -0.000001271 -0.000000858 -0.000000489 28 6 -0.000001322 -0.000000780 -0.000000418 29 6 -0.000000075 0.000001040 0.000000382 30 6 0.000001351 0.000002766 0.000001208 31 6 0.000001416 0.000002640 0.000001193 32 1 0.000006622 -0.000006695 -0.000001783 33 1 0.000006892 0.000000876 0.000001212 34 1 -0.000001329 -0.000001180 -0.000000618 35 1 -0.000000117 0.000004763 0.000001822 36 1 0.000000120 0.000004851 0.000001896 37 1 0.000000166 0.000001564 0.000000624 38 1 -0.000000786 -0.000001708 -0.000000740 39 1 -0.000004440 -0.000005843 -0.000002790 40 1 -0.000003516 -0.000002526 -0.000001404 41 1 -0.000002317 -0.000002251 -0.000001160 42 1 -0.000000181 0.000001061 0.000000372 43 1 0.000002427 0.000004161 0.000001903 44 1 0.000004060 0.000002350 0.000001401 45 1 0.000003138 0.000000069 0.000000424 46 1 -0.000005054 0.000001766 0.000000066 47 1 -0.000005003 0.000005046 0.000001337 48 1 -0.000004240 0.000003506 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 RMS 0.000000025 Search for a local minimum. Step number 179 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 179 DE= -2.64D-11 DEPred=-2.51D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-1.06843289D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -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 0.000102 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.241706D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103182 6.706956 2 9 0 -1.697961 11.030860 3.033328 3 9 0 2.321140 9.169685 -0.074245 4 8 0 1.177309 8.315290 4.492333 5 7 0 1.079651 11.286659 4.980766 6 7 0 2.365461 11.070305 5.325471 7 7 0 2.158568 13.025062 4.211881 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577040 4.015028 12.028610 10 6 0 2.968308 12.140081 4.844084 11 6 0 0.977248 12.448363 4.315589 12 6 0 0.046926 10.313790 5.240858 13 6 0 0.063486 9.133600 4.239503 14 6 0 -1.258129 8.319256 4.395879 15 6 0 -1.262508 7.089582 3.487088 16 6 0 -1.427898 7.895375 5.824321 17 6 0 -2.170528 7.374858 8.072289 18 6 0 -0.877205 7.027839 7.795474 19 6 0 2.820722 4.525168 11.313084 20 6 0 0.069097 6.385311 8.712489 21 6 0 -0.209370 6.270742 10.078595 22 6 0 0.686364 5.659841 10.934078 23 6 0 1.889802 5.153211 10.432566 24 6 0 2.181359 5.264842 9.070390 25 6 0 1.275699 5.875485 8.223219 26 6 0 0.192758 9.629652 2.811895 27 6 0 1.221333 9.171603 1.995007 28 6 0 1.317703 9.627946 0.693629 29 6 0 0.424066 10.533402 0.153387 30 6 0 -0.604295 11.000370 0.960191 31 6 0 -0.697937 10.542416 2.259049 32 1 0 4.029005 12.289431 4.960232 33 1 0 0.037475 12.824274 3.946848 34 1 0 0.991859 7.854053 5.328283 35 1 0 -2.085132 8.975080 4.125309 36 1 0 -2.727358 7.232228 8.982017 37 1 0 -1.127573 6.672530 10.482514 38 1 0 0.464489 5.577948 11.988017 39 1 0 3.110664 4.872304 8.683989 40 1 0 1.494893 5.956682 7.169177 41 1 0 1.937672 8.464715 2.381692 42 1 0 0.534556 10.864848 -0.868145 43 1 0 -1.328837 11.713593 0.596351 44 1 0 -0.907545 10.831507 5.209458 45 1 0 0.199159 9.921021 6.243299 46 1 0 -0.412090 6.452167 3.721658 47 1 0 -2.178040 6.518120 3.627602 48 1 0 -1.197673 7.387411 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784556 0.000000 5 N 5.382608 3.401923 5.619253 3.012828 0.000000 6 N 6.201987 4.665498 5.724618 3.113829 1.348680 7 N 7.487696 4.498738 5.767255 4.819074 2.185701 8 N 2.551101 5.225473 7.390733 2.793672 4.523556 9 N 9.328373 12.568318 13.214645 9.002579 10.430037 10 C 7.364390 5.126722 5.782044 4.237975 2.077026 11 C 6.297011 3.287895 5.641490 4.141685 1.342573 12 C 3.966844 2.903792 5.893331 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789335 2.437351 3.822668 15 C 3.752971 3.991139 5.463740 2.909568 5.033114 16 C 1.731166 4.206405 7.104381 2.955947 4.301185 17 C 1.711870 6.243461 9.474308 4.990843 5.951753 18 C 2.538386 6.275018 8.760673 4.097475 5.467121 19 C 8.171588 11.458485 12.308224 7.974238 9.425887 20 C 3.975442 7.546952 9.488474 4.771024 6.242611 21 C 4.688197 8.631941 10.857601 6.108140 7.266970 22 C 6.059623 9.846557 11.669390 6.984877 8.201078 23 C 6.749036 10.107795 11.256607 6.767035 8.246069 24 C 6.283987 9.205553 9.944430 5.592134 7.362138 25 C 4.971896 7.896551 8.988471 4.458906 6.311319 26 C 5.204110 2.363733 3.615437 2.349630 2.869887 27 C 6.352220 3.613478 2.343370 2.640426 3.661733 28 C 7.503056 4.066521 1.344068 4.021558 4.602993 29 C 7.740921 3.611721 2.347430 4.930908 4.929582 30 C 6.833824 2.344127 3.602726 4.781191 4.368370 31 C 5.531204 1.355778 4.055056 3.669359 3.334886 32 H 8.283881 6.172123 6.164055 4.913746 3.115231 33 H 6.208935 2.657554 5.894093 4.682703 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451269 35 H 2.844879 2.359778 6.090103 3.348664 4.011365 36 H 2.442369 7.132753 10.547841 6.047869 6.851404 37 H 4.410472 8.649320 11.383082 6.625210 7.512074 38 H 6.753044 10.704994 12.721867 8.011644 9.059215 39 H 7.106786 9.642647 9.787619 5.758645 7.680027 40 H 4.915173 7.283326 7.967009 3.581813 5.776696 41 H 6.501285 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889381 43 H 7.269886 2.557584 4.499278 5.745250 5.020576 44 H 3.696815 2.323799 6.411207 3.345479 2.051442 45 H 3.624961 3.890337 6.706614 2.569247 2.057723 46 H 4.223793 4.805382 5.409652 2.567364 5.213728 47 H 3.538335 4.576949 6.401335 3.903325 5.931489 48 H 4.648432 3.724855 4.678742 3.271833 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688061 0.000000 9 N 9.806983 12.012244 7.606818 0.000000 10 C 1.318931 1.355931 6.152077 10.862985 0.000000 11 C 2.201372 1.318656 5.760543 11.720526 2.082946 12 C 2.440303 3.587315 3.289154 9.910079 3.468032 13 C 3.198318 4.419684 2.953894 9.960674 4.224031 14 C 4.643578 5.818272 2.463264 10.008187 5.715100 15 C 5.691042 6.889050 3.133093 10.287453 6.726721 16 C 4.971781 6.463466 1.301534 8.865647 6.189105 17 C 6.463477 8.097446 2.300813 7.744383 7.715977 18 C 5.740847 7.617397 1.376349 6.843739 7.045118 19 C 8.882431 11.095663 6.465062 1.159412 9.992830 20 C 6.220478 8.289008 2.455742 5.377784 7.515807 21 C 7.228952 9.254529 3.729602 4.819513 8.482151 22 C 7.971760 10.079771 4.867796 3.501345 9.180893 23 C 7.830752 10.036693 5.070827 2.586423 9.011696 24 C 6.910985 9.155689 4.228670 3.501574 8.108629 25 C 6.047370 8.245408 2.849239 4.820629 7.316328 26 C 3.621351 4.165715 4.409969 11.310402 4.258606 27 C 4.000761 4.543356 5.167455 11.524444 4.470014 28 C 4.963080 4.962413 6.510142 12.848784 5.124607 29 C 5.550472 5.068357 7.178639 13.908679 5.572901 30 C 5.280152 4.722952 6.658393 13.740031 5.398801 31 C 4.366465 4.258721 5.336325 12.503061 4.761964 32 H 2.094528 2.144695 6.883001 10.891831 1.077439 33 H 3.224365 2.146996 6.088918 12.467807 3.140531 34 H 3.497294 5.417277 1.961387 8.143443 4.744559 35 H 5.063411 5.866757 3.314893 10.914415 6.005924 36 H 7.351052 8.954518 3.340553 7.705682 8.581965 37 H 7.624749 9.511794 4.075891 5.620153 8.857892 38 H 8.841335 10.899436 5.825718 3.483151 10.018307 39 H 7.088736 9.347389 4.861801 3.484095 8.221053 40 H 5.505114 7.690777 2.492032 5.632002 6.768415 41 H 3.954483 4.918857 4.919467 10.749431 4.542456 42 H 6.461835 5.754181 8.247114 14.916535 6.338685 43 H 6.035415 5.191724 7.413518 14.629834 6.057275 44 H 3.283756 3.899731 3.763627 10.633753 4.107080 45 H 2.618420 4.195356 2.695668 8.930881 3.814475 46 H 5.622651 7.074712 2.924640 9.531959 6.711133 47 H 6.651958 7.841418 3.442848 10.486341 7.718236 48 H 5.879912 6.795552 4.132815 11.228165 6.761119 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866809 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503812 1.499648 2.477763 17 C 7.054201 4.644505 4.772237 3.903890 4.682943 18 C 6.703035 4.263514 4.238403 3.656516 4.326021 19 C 10.730347 8.835950 8.881191 8.881433 9.192127 20 C 7.544406 5.242676 5.249831 4.912718 5.438197 21 C 8.531313 6.309962 6.508871 6.131033 6.725143 22 C 9.485412 7.381115 7.567847 7.321310 7.829426 23 C 9.563964 7.548616 7.585049 7.508322 7.869324 24 C 8.698333 6.686778 6.541418 6.558245 6.809050 25 C 7.652540 5.486612 5.287227 5.200080 5.508853 26 C 3.289628 2.527681 1.516853 2.516190 3.004270 27 C 4.022665 3.635846 2.525830 3.555055 3.567995 28 C 4.603179 4.771012 3.793503 4.696194 4.572111 29 C 4.614869 5.106157 4.334260 5.072570 5.081141 30 C 3.982041 4.384015 3.832055 4.406792 4.702416 31 C 3.266227 3.081928 2.546905 3.134054 3.707948 32 H 3.123147 4.454085 5.118990 6.635855 7.563643 33 H 1.077243 2.824373 3.702350 4.709077 5.898138 34 H 4.704619 2.636446 1.919520 2.479563 3.009415 35 H 4.634444 2.753590 2.157482 1.089609 2.153866 36 H 7.918821 5.584706 5.821981 4.936895 5.688618 37 H 8.707553 6.489466 6.815473 6.306812 7.009145 38 H 10.311725 8.253890 8.534807 8.253650 8.805302 39 H 9.001724 7.131017 6.870036 7.025362 7.144839 40 H 7.110052 4.979901 4.552442 4.566406 4.737562 41 H 4.531205 3.894718 2.722396 3.780377 3.654318 42 H 5.438253 6.153159 5.413612 6.115857 6.037394 43 H 4.437414 5.042184 4.676268 5.095384 5.453644 44 H 2.639256 1.086292 2.183255 2.663874 4.134556 45 H 3.272453 1.087350 2.157229 2.846454 4.213100 46 H 6.183638 4.175021 2.772079 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818369 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427011 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258273 6.734838 27 C 4.828129 7.187933 6.530315 10.534418 7.363127 28 C 6.071584 8.466924 7.874921 11.877299 8.739326 29 C 6.522918 8.911641 8.507866 12.898902 9.517925 30 C 5.829157 8.135070 7.910536 12.682325 9.047118 31 C 4.500092 6.782014 6.560213 11.426451 7.714710 32 H 7.059191 8.501303 7.732648 10.104576 8.038591 33 H 5.474146 7.182666 7.017637 11.440413 8.010779 34 H 2.470422 4.214248 3.203601 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667716 3.397224 40 H 3.756311 4.032635 2.677027 4.580286 2.144395 41 H 4.847979 7.102675 6.268746 9.801508 6.920584 42 H 7.580112 9.971403 9.579875 13.921222 10.586380 43 H 6.474586 8.684625 8.601606 13.555097 9.809001 44 H 3.044617 4.662547 4.599596 9.535415 5.744015 45 H 2.631748 3.929831 3.455185 7.854332 4.314517 46 H 2.745161 4.782411 4.140496 8.473142 5.014420 47 H 2.699096 4.526511 4.395810 9.382223 5.560876 48 H 3.427877 5.713620 5.374982 10.150566 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015541 9.053888 8.999617 7.885104 6.674501 27 C 8.706681 9.619026 9.369458 8.139133 7.046842 28 C 10.083668 11.000511 10.733008 9.484341 8.412934 29 C 10.820410 11.834006 11.694288 10.505178 9.356478 30 C 10.279622 11.387074 11.407702 10.316563 9.085725 31 C 8.923631 10.050470 10.126515 9.085015 7.826034 32 H 8.965829 9.529509 9.243823 8.345781 7.704965 33 H 8.978198 10.028536 10.214738 9.380402 8.252649 34 H 5.149300 6.027672 5.844190 4.703435 3.517948 35 H 6.802465 8.064200 8.377844 7.511501 6.139669 36 H 2.909846 4.235144 5.267312 5.289038 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087155 8.705454 7.418710 6.423843 42 H 11.894971 12.899907 12.734424 11.525906 10.396920 43 H 10.990486 12.148149 12.253545 11.212369 9.951695 44 H 6.707944 7.877686 8.206647 7.445528 6.197698 45 H 5.310454 6.355975 6.568123 5.796686 4.630916 46 H 6.362755 7.338486 7.212647 6.061737 4.842029 47 H 6.749234 7.894684 8.044741 7.085126 5.784547 48 H 7.780713 8.868342 8.852765 7.736742 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138732 5.137746 5.713017 6.259791 6.255356 33 H 3.393794 4.307344 4.736975 4.448359 3.557895 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234993 8.256613 9.528870 9.938508 9.113505 37 H 8.326237 9.154261 10.513616 11.135743 10.472757 38 H 10.034508 10.646475 12.028868 12.830301 12.335230 39 H 8.101112 8.172883 9.469778 10.584754 10.536183 40 H 5.845696 6.097753 7.445959 8.444782 8.270241 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236976 4.263419 45 H 3.443758 4.433334 5.668851 6.124756 5.451767 46 H 3.360048 3.611749 4.716643 5.485271 5.324359 47 H 3.995959 4.611082 5.522629 5.913004 5.448148 48 H 2.664147 3.038888 3.795303 4.214924 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717730 0.000000 33 H 2.931958 4.152748 0.000000 34 H 4.416209 5.388163 5.246171 0.000000 35 H 2.804243 7.004619 4.399273 3.488799 0.000000 36 H 7.763646 9.348717 8.016746 5.250620 5.199769 37 H 9.098680 9.414641 9.050758 5.696849 6.828814 38 H 10.984079 10.350823 10.832912 7.057679 8.936624 39 H 9.377391 8.350059 9.752888 4.963963 8.038073 40 H 7.067306 7.169719 7.724720 2.691088 5.585019 41 H 3.358320 5.064682 5.006617 3.154341 4.414025 42 H 3.376735 6.943385 5.222126 6.904327 5.947148 43 H 2.129379 6.934084 3.785003 6.532446 4.530450 44 H 2.971940 5.153367 2.541333 3.533707 2.451205 45 H 4.131000 4.682238 3.705228 2.395409 3.255560 46 H 4.353283 7.438484 6.391915 2.552959 3.054030 47 H 4.500955 8.579705 6.691637 3.837354 2.508585 48 H 3.199579 7.595319 5.774885 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263639 0.000000 38 H 4.686210 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175929 8.844827 10.138302 7.348488 5.422757 42 H 10.993712 12.213748 13.900975 11.566770 9.466302 43 H 9.610301 11.099055 13.062626 11.485742 9.182457 44 H 5.522565 6.719420 8.685115 7.983136 5.777207 45 H 4.826457 5.503076 7.206557 6.318494 4.272254 46 H 5.800030 6.802179 8.358549 6.287327 3.970828 47 H 5.429684 6.936652 8.818357 7.499743 5.133069 48 H 6.718208 8.072419 9.857036 7.990525 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246441 4.715540 0.000000 45 H 4.478310 7.181639 6.118505 1.767090 0.000000 46 H 3.371533 6.436939 6.187938 4.651628 4.331887 47 H 4.720233 6.816448 6.074748 4.766732 4.906392 48 H 3.315814 5.104020 4.705306 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704136 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 3134.6471646804 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073126527 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000016 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1381. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1381. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000111 0.000005686 0.000002231 2 9 0.000002918 0.000004265 0.000001997 3 9 -0.000002740 -0.000002423 -0.000001266 4 8 -0.000001043 -0.000001350 -0.000000650 5 7 0.000004607 -0.000001371 0.000000146 6 7 0.000004406 -0.000003629 -0.000000823 7 7 0.000007534 -0.000003051 -0.000000373 8 7 -0.000001437 0.000001266 0.000000283 9 7 -0.000003663 -0.000007452 -0.000003355 10 6 0.000006268 -0.000004601 -0.000001080 11 6 0.000006517 -0.000001133 0.000000463 12 6 0.000003275 0.000000694 0.000000632 13 6 0.000000133 0.000000832 0.000000302 14 6 -0.000001100 0.000003182 0.000001044 15 6 -0.000004053 0.000003371 0.000000778 16 6 -0.000000891 0.000003199 0.000001128 17 6 -0.000000242 0.000004055 0.000001565 18 6 -0.000001103 0.000001697 0.000000511 19 6 -0.000003038 -0.000006004 -0.000002490 20 6 -0.000001627 -0.000000251 -0.000000297 21 6 -0.000000868 -0.000000016 -0.000000159 22 6 -0.000001519 -0.000001837 -0.000000832 23 6 -0.000002732 -0.000003957 -0.000001912 24 6 -0.000003405 -0.000004202 -0.000002180 25 6 -0.000002998 -0.000002315 -0.000001279 26 6 0.000000131 0.000000848 0.000000325 27 6 -0.000001351 -0.000000823 -0.000000405 28 6 -0.000001314 -0.000000739 -0.000000528 29 6 -0.000000097 0.000001028 0.000000408 30 6 0.000001305 0.000002742 0.000001311 31 6 0.000001517 0.000002567 0.000001171 32 1 0.000006576 -0.000006704 -0.000001760 33 1 0.000006847 0.000000912 0.000001141 34 1 -0.000001337 -0.000001197 -0.000000613 35 1 -0.000000088 0.000004740 0.000001828 36 1 0.000000120 0.000004846 0.000001872 37 1 0.000000172 0.000001553 0.000000619 38 1 -0.000000771 -0.000001723 -0.000000746 39 1 -0.000004417 -0.000005860 -0.000002783 40 1 -0.000003517 -0.000002523 -0.000001397 41 1 -0.000002272 -0.000002277 -0.000001143 42 1 -0.000000177 0.000001051 0.000000369 43 1 0.000002428 0.000004156 0.000001885 44 1 0.000004114 0.000002355 0.000001430 45 1 0.000003116 0.000000066 0.000000375 46 1 -0.000005053 0.000001768 0.000000064 47 1 -0.000005001 0.000005054 0.000001345 48 1 -0.000004240 0.000003503 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007534 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000050 Search for a local minimum. Step number 180 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 180 DE= -1.05D-11 DEPred=-5.24D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 6.35D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-4.87649918D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003402 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 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-0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000034 0.000004 NO Predicted change in Energy=-2.595440D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103207 6.706972 2 9 0 -1.697981 11.030850 3.033301 3 9 0 2.321147 9.169668 -0.074232 4 8 0 1.177308 8.315325 4.492351 5 7 0 1.079640 11.286678 4.980772 6 7 0 2.365432 11.070338 5.325554 7 7 0 2.158598 13.025048 4.211870 8 7 0 -0.480506 7.326305 6.511776 9 7 0 3.577044 4.014984 12.028578 10 6 0 2.968305 12.140094 4.844154 11 6 0 0.977273 12.448354 4.315542 12 6 0 0.046902 10.313819 5.240851 13 6 0 0.063477 9.133620 4.239507 14 6 0 -1.258130 8.319265 4.395885 15 6 0 -1.262498 7.089587 3.487101 16 6 0 -1.427897 7.895389 5.824329 17 6 0 -2.170518 7.374879 8.072302 18 6 0 -0.877199 7.027851 7.795480 19 6 0 2.820726 4.525134 11.313060 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209360 6.270737 10.078594 22 6 0 0.686374 5.659825 10.934070 23 6 0 1.889807 5.153190 10.432550 24 6 0 2.181359 5.264828 9.070374 25 6 0 1.275698 5.875482 8.223210 26 6 0 0.192751 9.629656 2.811894 27 6 0 1.221333 9.171606 1.995015 28 6 0 1.317703 9.627931 0.693631 29 6 0 0.424060 10.533371 0.153373 30 6 0 -0.604309 11.000340 0.960168 31 6 0 -0.697951 10.542403 2.259032 32 1 0 4.028996 12.289449 4.960351 33 1 0 0.037518 12.824250 3.946737 34 1 0 0.991854 7.854085 5.328299 35 1 0 -2.085138 8.975082 4.125311 36 1 0 -2.727346 7.232252 8.982032 37 1 0 -1.127559 6.672529 10.482519 38 1 0 0.464503 5.577926 11.988009 39 1 0 3.110659 4.872286 8.683966 40 1 0 1.494888 5.956684 7.169167 41 1 0 1.937676 8.464729 2.381713 42 1 0 0.534549 10.864803 -0.868163 43 1 0 -1.328856 11.713552 0.596315 44 1 0 -0.907566 10.831541 5.209427 45 1 0 0.199113 9.921059 6.243298 46 1 0 -0.412072 6.452182 3.721672 47 1 0 -2.178023 6.518115 3.627621 48 1 0 -1.197669 7.387411 2.442127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647044 4.215471 4.784554 0.000000 5 N 5.382594 3.401952 5.619265 3.012811 0.000000 6 N 6.201945 4.665545 5.724701 3.113834 1.348680 7 N 7.487694 4.498784 5.767240 4.819035 2.185702 8 N 2.551101 5.225485 7.390721 2.793669 4.523559 9 N 9.328374 12.568345 13.214616 9.002576 10.430058 10 C 7.364362 5.126776 5.782107 4.237959 2.077026 11 C 6.297022 3.287924 5.641444 4.141643 1.342573 12 C 3.966832 2.903796 5.893334 2.414964 1.442443 13 C 3.993448 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789332 2.437352 3.822669 15 C 3.752980 3.991132 5.463730 2.909573 5.033114 16 C 1.731165 4.206412 7.104375 2.955944 4.301182 17 C 1.711870 6.243473 9.474299 4.990834 5.951744 18 C 2.538386 6.275033 8.760661 4.097469 5.467120 19 C 8.171589 11.458511 12.308196 7.974235 9.425906 20 C 3.975442 7.546971 9.488456 4.771019 6.242617 21 C 4.688199 8.631966 10.857585 6.108134 7.266978 22 C 6.059625 9.846584 11.669370 6.984872 8.201090 23 C 6.749036 10.107819 11.256582 6.767031 8.246085 24 C 6.283986 9.205571 9.944403 5.592132 7.362153 25 C 4.971895 7.896566 8.988447 4.458904 6.311330 26 C 5.204108 2.363733 3.615437 2.349629 2.869900 27 C 6.352217 3.613478 2.343370 2.640425 3.661742 28 C 7.503055 4.066521 1.344068 4.021557 4.603010 29 C 7.740922 3.611721 2.347430 4.930907 4.929609 30 C 6.833827 2.344127 3.602726 4.781191 4.368402 31 C 5.531206 1.355778 4.055055 3.669359 3.334913 32 H 8.283841 6.172185 6.164155 4.913736 3.115231 33 H 6.208971 2.657557 5.893991 4.682651 2.125882 34 H 4.138769 4.753322 5.717091 0.972596 3.451257 35 H 2.844881 2.359780 6.090105 3.348665 4.011373 36 H 2.442369 7.132766 10.547833 6.047859 6.851393 37 H 4.410475 8.649347 11.383070 6.625202 7.512078 38 H 6.753046 10.705023 12.721848 8.011637 9.059228 39 H 7.106784 9.642663 9.787587 5.758645 7.680045 40 H 4.915170 7.283335 7.966983 3.581813 5.776706 41 H 6.501280 4.497505 2.583729 2.248394 3.931251 42 H 8.764869 4.498131 2.587613 5.970602 5.889409 43 H 7.269891 2.557583 4.499277 5.745250 5.020611 44 H 3.696827 2.323791 6.411198 3.345481 2.051443 45 H 3.624924 3.890333 6.706624 2.569253 2.057721 46 H 4.223805 4.805374 5.409631 2.567367 5.213721 47 H 3.538347 4.576946 6.401326 3.903328 5.931490 48 H 4.648439 3.724842 4.678737 3.271844 5.180265 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850183 6.688058 0.000000 9 N 9.806965 12.012250 7.606816 0.000000 10 C 1.318931 1.355931 6.152059 10.862961 0.000000 11 C 2.201372 1.318656 5.760552 11.720558 2.082946 12 C 2.440303 3.587314 3.289172 9.910120 3.468032 13 C 3.198338 4.419673 2.953898 9.960683 4.224039 14 C 4.643586 5.818272 2.463263 10.008184 5.715105 15 C 5.691060 6.889041 3.133083 10.287428 6.726731 16 C 4.971762 6.463464 1.301534 8.865646 6.189091 17 C 6.463427 8.097444 2.300813 7.744384 7.715939 18 C 5.740810 7.617395 1.376349 6.843739 7.045088 19 C 8.882410 11.095667 6.465061 1.159412 9.992804 20 C 6.220443 8.289007 2.455742 5.377784 7.515776 21 C 7.228908 9.254533 3.729602 4.819514 8.482115 22 C 7.971721 10.079778 4.867796 3.501346 9.180859 23 C 7.830726 10.036696 5.070826 2.586424 9.011668 24 C 6.910970 9.155686 4.228668 3.501574 8.108607 25 C 6.047352 8.245402 2.849236 4.820629 7.316304 26 C 3.621407 4.165714 4.409970 11.310404 4.258647 27 C 4.000829 4.543339 5.167448 11.524430 4.470058 28 C 4.963163 4.962411 6.510135 12.848767 5.124674 29 C 5.550560 5.068381 7.178635 13.908672 5.572985 30 C 5.280232 4.722993 6.658395 13.740037 5.398884 31 C 4.366530 4.258753 5.336329 12.503072 4.762027 32 H 2.094528 2.144695 6.882973 10.891779 1.077439 33 H 3.224364 2.146997 6.088939 12.467861 3.140531 34 H 3.497286 5.417247 1.961381 8.143442 4.744537 35 H 5.063423 5.866773 3.314894 10.914417 6.005941 36 H 7.350995 8.954517 3.340553 7.705685 8.581922 37 H 7.624697 9.511802 4.075893 5.620154 8.857852 38 H 8.841292 10.899446 5.825718 3.483152 10.018271 39 H 7.088733 9.347384 4.861798 3.484095 8.221037 40 H 5.505108 7.690767 2.492028 5.632002 6.768398 41 H 3.954539 4.918821 4.919455 10.749408 4.542480 42 H 6.461927 5.754210 8.247109 14.916525 6.338776 43 H 6.035493 5.191782 7.413522 14.629847 6.057364 44 H 3.283751 3.899738 3.763665 10.633814 4.107080 45 H 2.618403 4.195358 2.695684 8.930935 3.814465 46 H 5.622662 7.074688 2.924629 9.531929 6.711129 47 H 6.651969 7.841416 3.442831 10.486303 7.718244 48 H 5.879948 6.795549 4.132808 11.228142 6.761144 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439224 1.547848 0.000000 14 C 4.696047 2.528897 1.560216 0.000000 15 C 5.866794 3.896901 2.549980 1.529058 0.000000 16 C 5.365703 2.892107 2.503812 1.499648 2.477763 17 C 7.054218 4.644506 4.772235 3.903890 4.682944 18 C 6.703051 4.263529 4.238405 3.656515 4.326014 19 C 10.730377 8.835989 8.881199 8.881430 9.192103 20 C 7.544427 5.242702 5.249836 4.912716 5.438183 21 C 8.531343 6.309988 6.508877 6.131033 6.725132 22 C 9.485445 7.381147 7.567854 7.321310 7.829410 23 C 9.563991 7.548651 7.585056 7.508320 7.869302 24 C 8.698350 6.686813 6.541425 6.558240 6.809025 25 C 7.652554 5.486643 5.287233 5.200075 5.508831 26 C 3.289603 2.527683 1.516853 2.516189 3.004265 27 C 4.022622 3.635848 2.525830 3.555053 3.567988 28 C 4.603142 4.771015 3.793503 4.696191 4.572100 29 C 4.614851 5.106161 4.334260 5.072567 5.081128 30 C 3.982044 4.384020 3.832055 4.406790 4.702403 31 C 3.266229 3.081932 2.546905 3.134053 3.707939 32 H 3.123147 4.454084 5.119004 6.635863 7.563659 33 H 1.077243 2.824373 3.702315 4.709069 5.898107 34 H 4.704593 2.636451 1.919521 2.479560 3.009414 35 H 4.634454 2.753587 2.157481 1.089609 2.153866 36 H 7.918842 5.584706 5.821979 4.936895 5.688620 37 H 8.707588 6.489487 6.815478 6.306814 7.009139 38 H 10.311764 8.253922 8.534815 8.253651 8.805288 39 H 9.001737 7.131054 6.870043 7.025356 7.144811 40 H 7.110055 4.979930 4.552446 4.566399 4.737537 41 H 4.531152 3.894719 2.722396 3.780375 3.654314 42 H 5.438237 6.153164 5.413612 6.115853 6.037380 43 H 4.437432 5.042189 4.676268 5.095381 5.453631 44 H 2.639267 1.086292 2.183255 2.663883 4.134562 45 H 3.272461 1.087350 2.157229 2.846443 4.213095 46 H 6.183610 4.175021 2.772077 2.157864 1.088362 47 H 6.752545 4.686168 3.498513 2.163464 1.088353 48 H 5.818350 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521176 4.938350 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734839 27 C 4.828125 7.187927 6.530307 10.534406 7.363118 28 C 6.071580 8.466919 7.874914 11.877284 8.739316 29 C 6.522916 8.911641 8.507864 12.898896 9.517921 30 C 5.829158 8.135074 7.910539 12.682331 9.047123 31 C 4.500094 6.782019 6.560219 11.426462 7.714718 32 H 7.059171 8.501247 7.732601 10.104523 8.038538 33 H 5.474163 7.182713 7.017676 11.440467 8.010823 34 H 2.470415 4.214237 3.203593 7.088303 3.802828 35 H 2.117631 4.259891 4.326773 9.774112 5.691208 36 H 3.478420 1.076108 2.207425 6.598733 2.934294 37 H 4.825384 2.718494 2.721969 4.570564 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157529 5.876048 4.619403 2.667717 3.397224 40 H 3.756307 4.032634 2.677025 4.580286 2.144395 41 H 4.847972 7.102664 6.268733 9.801486 6.920568 42 H 7.580109 9.971402 9.579872 13.921213 10.586375 43 H 6.474589 8.684633 8.601614 13.555109 9.809010 44 H 3.044641 4.662576 4.599636 9.535474 5.744063 45 H 2.631736 3.929815 3.455195 7.854383 4.314545 46 H 2.745162 4.782414 4.140489 8.473114 5.014404 47 H 2.699093 4.526510 4.395796 9.382187 5.560853 48 H 3.427876 5.713620 5.374976 10.150545 6.475055 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015545 9.053892 8.999619 7.885103 6.674499 27 C 8.706674 9.619016 9.369446 8.139119 7.046829 28 C 10.083660 11.000501 10.732994 9.484323 8.412919 29 C 10.820410 11.834005 11.694282 10.505167 9.356468 30 C 10.279632 11.387084 11.407708 10.316563 9.085724 31 C 8.923643 10.050483 10.126525 9.085021 7.826038 32 H 8.965765 9.529446 9.243769 8.345738 7.704925 33 H 8.978260 10.028600 10.214789 9.380435 8.252678 34 H 5.149292 6.027666 5.844188 4.703435 3.517947 35 H 6.802470 8.064204 8.377846 7.511499 6.139667 36 H 2.909848 4.235146 5.267314 5.289040 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286456 9.087137 8.705433 7.418688 6.423823 42 H 11.894971 12.899904 12.734416 11.525893 10.396908 43 H 10.990501 12.148165 12.253556 11.212373 9.951698 44 H 6.707996 7.877742 8.206703 7.445580 6.197746 45 H 5.310480 6.356011 6.568169 5.796735 4.630959 46 H 6.362741 7.338467 7.212622 6.061708 4.842003 47 H 6.749214 7.894658 8.044708 7.085090 5.784515 48 H 7.780703 8.868329 8.852746 7.736720 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138788 5.137814 5.713115 6.259905 6.255460 33 H 3.393729 4.307255 4.736880 4.448275 3.557834 34 H 3.181747 3.591560 4.973214 5.854982 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038894 36 H 7.234992 8.256607 9.528866 9.938509 9.113511 37 H 8.326242 9.154256 10.513612 11.135748 10.472770 38 H 10.034513 10.646467 12.028860 12.830303 12.335243 39 H 8.101110 8.172867 9.469757 10.584739 10.536180 40 H 5.845692 6.097737 7.445940 8.444768 8.270234 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898859 4.197623 5.176187 5.236966 4.263409 45 H 3.443761 4.433342 5.668860 6.124762 5.451770 46 H 3.360037 3.611733 4.716623 5.485250 5.324340 47 H 3.995956 4.611077 5.522621 5.912995 5.448139 48 H 2.664144 3.038887 3.795295 4.214910 3.949879 31 32 33 34 35 31 C 0.000000 32 H 5.717807 0.000000 33 H 2.931909 4.152748 0.000000 34 H 4.416209 5.388141 5.246143 0.000000 35 H 2.804244 7.004638 4.399279 3.488796 0.000000 36 H 7.763651 9.348652 8.016802 5.250609 5.199771 37 H 9.098695 9.414573 9.050830 5.696839 6.828821 38 H 10.984095 10.350754 10.832986 7.057672 8.936630 39 H 9.377394 8.350026 9.752910 4.963966 8.038070 40 H 7.067305 7.169692 7.724730 2.691091 5.585013 41 H 3.358320 5.064729 5.006529 3.154336 4.414027 42 H 3.376735 6.943511 5.222043 6.904324 5.947150 43 H 2.129379 6.934194 3.784965 6.532446 4.530452 44 H 2.971930 5.153365 2.541350 3.533719 2.451209 45 H 4.131002 4.682224 3.705243 2.395421 3.255541 46 H 4.353269 7.438487 6.391873 2.552957 3.054030 47 H 4.500949 8.579717 6.691621 3.837349 2.508587 48 H 3.199566 7.595357 5.774839 3.652641 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175919 8.844813 10.138284 7.348464 5.422736 42 H 10.993713 12.213752 13.900976 11.566752 9.466285 43 H 9.610310 11.099075 13.062646 11.485743 9.182453 44 H 5.522593 6.719471 8.685172 7.983187 5.777248 45 H 4.826438 5.503090 7.206590 6.318549 4.272298 46 H 5.800034 6.802171 8.358531 6.287294 3.970798 47 H 5.429684 6.936639 8.818333 7.499702 5.133033 48 H 6.718209 8.072415 9.857023 7.990500 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657593 6.246431 4.715530 0.000000 45 H 4.478319 7.181646 6.118508 1.767090 0.000000 46 H 3.371520 6.436916 6.187920 4.651635 4.331888 47 H 4.720230 6.816437 6.074739 4.766740 4.906381 48 H 3.315819 5.104004 4.705287 4.427656 4.776953 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389094 0.0704136 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 3134.6463899990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6065379892 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000037 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2375. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2375. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000093 0.000005702 0.000002172 2 9 0.000002860 0.000004345 0.000002021 3 9 -0.000002744 -0.000002411 -0.000001279 4 8 -0.000001130 -0.000001309 -0.000000611 5 7 0.000004963 -0.000001173 0.000000028 6 7 0.000004851 -0.000003794 -0.000000928 7 7 0.000007264 -0.000003104 -0.000000159 8 7 -0.000001540 0.000001266 0.000000388 9 7 -0.000003698 -0.000007399 -0.000003352 10 6 0.000006186 -0.000004906 -0.000001030 11 6 0.000006315 -0.000000658 0.000000372 12 6 0.000002984 0.000000399 0.000000569 13 6 0.000000471 0.000000701 0.000000349 14 6 -0.000001187 0.000003194 0.000001164 15 6 -0.000004044 0.000003417 0.000000881 16 6 -0.000000880 0.000003069 0.000001095 17 6 -0.000000275 0.000003974 0.000001468 18 6 -0.000001061 0.000001736 0.000000508 19 6 -0.000003155 -0.000005954 -0.000002642 20 6 -0.000001624 -0.000000227 -0.000000264 21 6 -0.000000862 -0.000000062 -0.000000132 22 6 -0.000001339 -0.000001872 -0.000000941 23 6 -0.000002740 -0.000003940 -0.000001902 24 6 -0.000003473 -0.000004220 -0.000002023 25 6 -0.000002853 -0.000002382 -0.000001244 26 6 0.000000172 0.000000902 0.000000392 27 6 -0.000001142 -0.000000903 -0.000000600 28 6 -0.000001430 -0.000000732 -0.000000333 29 6 -0.000000023 0.000001033 0.000000343 30 6 0.000001464 0.000002730 0.000001105 31 6 0.000001358 0.000002691 0.000001217 32 1 0.000006586 -0.000006680 -0.000001813 33 1 0.000006836 0.000000854 0.000001207 34 1 -0.000001305 -0.000001158 -0.000000634 35 1 -0.000000173 0.000004791 0.000001818 36 1 0.000000136 0.000004873 0.000001906 37 1 0.000000149 0.000001583 0.000000644 38 1 -0.000000792 -0.000001704 -0.000000735 39 1 -0.000004433 -0.000005838 -0.000002798 40 1 -0.000003506 -0.000002531 -0.000001385 41 1 -0.000002329 -0.000002241 -0.000001173 42 1 -0.000000199 0.000001053 0.000000415 43 1 0.000002408 0.000004166 0.000001918 44 1 0.000003990 0.000002326 0.000001353 45 1 0.000003160 0.000000098 0.000000447 46 1 -0.000005063 0.000001767 0.000000067 47 1 -0.000004999 0.000005026 0.000001318 48 1 -0.000004245 0.000003502 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007399 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000225 RMS 0.000000061 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= 1.41D-11 DEPred=-2.60D-11 R=-5.43D-01 Trust test=-5.43D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-7.33705394D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45602 0.54398 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 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 -0.00000 0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 0.00000 1.98586 A40 2.15094 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 0.00000 2.09335 A62 2.10008 0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 0.00000 2.10368 A67 2.13467 0.00000 -0.00000 0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 0.00000 2.04482 A69 2.08939 0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 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-3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000121 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.628082D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103193 6.706963 2 9 0 -1.697970 11.030856 3.033316 3 9 0 2.321143 9.169678 -0.074239 4 8 0 1.177309 8.315306 4.492341 5 7 0 1.079646 11.286667 4.980769 6 7 0 2.365448 11.070319 5.325509 7 7 0 2.158582 13.025055 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015009 12.028596 10 6 0 2.968307 12.140086 4.844117 11 6 0 0.977260 12.448358 4.315568 12 6 0 0.046915 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258130 8.319260 4.395882 15 6 0 -1.262504 7.089584 3.487094 16 6 0 -1.427898 7.895381 5.824324 17 6 0 -2.170524 7.374867 8.072295 18 6 0 -0.877202 7.027844 7.795477 19 6 0 2.820724 4.525153 11.313073 20 6 0 0.069100 6.385313 8.712489 21 6 0 -0.209365 6.270740 10.078594 22 6 0 0.686369 5.659835 10.934074 23 6 0 1.889804 5.153202 10.432559 24 6 0 2.181359 5.264836 9.070383 25 6 0 1.275699 5.875483 8.223215 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221333 9.171605 1.995010 28 6 0 1.317703 9.627940 0.693630 29 6 0 0.424063 10.533388 0.153380 30 6 0 -0.604301 11.000357 0.960181 31 6 0 -0.697943 10.542410 2.259041 32 1 0 4.029001 12.289438 4.960288 33 1 0 0.037495 12.824263 3.946798 34 1 0 0.991857 7.854067 5.328290 35 1 0 -2.085135 8.975081 4.125310 36 1 0 -2.727352 7.232239 8.982024 37 1 0 -1.127566 6.672531 10.482516 38 1 0 0.464495 5.577939 11.988014 39 1 0 3.110662 4.872296 8.683978 40 1 0 1.494891 5.956683 7.169173 41 1 0 1.937674 8.464721 2.381701 42 1 0 0.534553 10.864828 -0.868153 43 1 0 -1.328846 11.713574 0.596335 44 1 0 -0.907555 10.831522 5.209444 45 1 0 0.199138 9.921038 6.243299 46 1 0 -0.412082 6.452174 3.721664 47 1 0 -2.178032 6.518118 3.627610 48 1 0 -1.197671 7.387411 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382602 3.401936 5.619259 3.012821 0.000000 6 N 6.201967 4.665520 5.724656 3.113831 1.348680 7 N 7.487695 4.498760 5.767248 4.819056 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523557 9 N 9.328374 12.568330 13.214633 9.002578 10.430046 10 C 7.364377 5.126747 5.782073 4.237967 2.077026 11 C 6.297016 3.287908 5.641469 4.141665 1.342573 12 C 3.966838 2.903794 5.893332 2.414965 1.442444 13 C 3.993451 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752975 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301184 17 C 1.711870 6.243466 9.474304 4.990839 5.951749 18 C 2.538386 6.275025 8.760668 4.097472 5.467120 19 C 8.171589 11.458497 12.308212 7.974237 9.425895 20 C 3.975442 7.546961 9.488466 4.771022 6.242613 21 C 4.688198 8.631952 10.857594 6.108137 7.266973 22 C 6.059624 9.846569 11.669381 6.984875 8.201082 23 C 6.749036 10.107806 11.256596 6.767033 8.246076 24 C 6.283987 9.205562 9.944418 5.592133 7.362144 25 C 4.971895 7.896558 8.988461 4.458905 6.311323 26 C 5.204110 2.363733 3.615437 2.349629 2.869893 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603000 29 C 7.740922 3.611721 2.347430 4.930907 4.929594 30 C 6.833825 2.344127 3.602726 4.781191 4.368385 31 C 5.531205 1.355778 4.055056 3.669359 3.334898 32 H 8.283863 6.172152 6.164101 4.913741 3.115231 33 H 6.208951 2.657555 5.894046 4.682679 2.125883 34 H 4.138776 4.753321 5.717093 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132759 10.547838 6.047864 6.851399 37 H 4.410474 8.649332 11.383077 6.625206 7.512075 38 H 6.753045 10.705007 12.721858 8.011641 9.059220 39 H 7.106785 9.642655 9.787605 5.758645 7.680035 40 H 4.915172 7.283331 7.966998 3.581814 5.776701 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889394 43 H 7.269889 2.557583 4.499277 5.745250 5.020592 44 H 3.696820 2.323795 6.411203 3.345480 2.051443 45 H 3.624944 3.890335 6.706619 2.569250 2.057722 46 H 4.223798 4.805378 5.409643 2.567366 5.213725 47 H 3.538340 4.576947 6.401331 3.903327 5.931490 48 H 4.648435 3.724849 4.678740 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688059 0.000000 9 N 9.806974 12.012246 7.606817 0.000000 10 C 1.318931 1.355931 6.152068 10.862973 0.000000 11 C 2.201372 1.318656 5.760546 11.720540 2.082946 12 C 2.440303 3.587314 3.289162 9.910097 3.468032 13 C 3.198327 4.419679 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691050 6.889046 3.133089 10.287442 6.726726 16 C 4.971772 6.463465 1.301534 8.865647 6.189099 17 C 6.463454 8.097445 2.300813 7.744383 7.715959 18 C 5.740829 7.617395 1.376349 6.843739 7.045104 19 C 8.882421 11.095664 6.465061 1.159412 9.992817 20 C 6.220461 8.289006 2.455742 5.377784 7.515792 21 C 7.228931 9.254530 3.729602 4.819513 8.482133 22 C 7.971741 10.079773 4.867796 3.501346 9.180876 23 C 7.830739 10.036693 5.070827 2.586424 9.011682 24 C 6.910977 9.155687 4.228669 3.501574 8.108618 25 C 6.047361 8.245404 2.849238 4.820629 7.316316 26 C 3.621377 4.165715 4.409969 11.310403 4.258625 27 C 4.000792 4.543348 5.167452 11.524438 4.470034 28 C 4.963118 4.962412 6.510139 12.848777 5.124638 29 C 5.550512 5.068368 7.178637 13.908677 5.572940 30 C 5.280189 4.722971 6.658394 13.740034 5.398840 31 C 4.366495 4.258736 5.336327 12.503066 4.761993 32 H 2.094528 2.144695 6.882988 10.891806 1.077439 33 H 3.224364 2.146997 6.088927 12.467831 3.140531 34 H 3.497290 5.417263 1.961384 8.143442 4.744548 35 H 5.063416 5.866764 3.314894 10.914416 6.005932 36 H 7.351025 8.954517 3.340553 7.705684 8.581945 37 H 7.624724 9.511796 4.075892 5.620153 8.857872 38 H 8.841313 10.899439 5.825718 3.483152 10.018289 39 H 7.088734 9.347386 4.861800 3.484095 8.221045 40 H 5.505111 7.690772 2.492031 5.632002 6.768406 41 H 3.954509 4.918840 4.919462 10.749421 4.542467 42 H 6.461877 5.754195 8.247112 14.916531 6.338727 43 H 6.035451 5.191751 7.413520 14.629840 6.057316 44 H 3.283754 3.899734 3.763644 10.633781 4.107080 45 H 2.618412 4.195357 2.695675 8.930905 3.814470 46 H 5.622656 7.074701 2.924635 9.531946 6.711131 47 H 6.651963 7.841418 3.442841 10.486324 7.718240 48 H 5.879929 6.795551 4.132812 11.228156 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644505 4.772236 3.903890 4.682943 18 C 6.703042 4.263521 4.238404 3.656516 4.326018 19 C 10.730360 8.835967 8.881195 8.881432 9.192117 20 C 7.544415 5.242687 5.249834 4.912717 5.438191 21 C 8.531326 6.309973 6.508873 6.131033 6.725138 22 C 9.485426 7.381129 7.567850 7.321310 7.829419 23 C 9.563976 7.548631 7.585052 7.508321 7.869314 24 C 8.698340 6.686794 6.541421 6.558243 6.809039 25 C 7.652546 5.486626 5.287230 5.200078 5.508844 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022645 3.635847 2.525830 3.555054 3.567992 28 C 4.603162 4.771014 3.793503 4.696193 4.572106 29 C 4.614861 5.106159 4.334260 5.072569 5.081135 30 C 3.982043 4.384018 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702334 4.709073 5.898124 34 H 4.704607 2.636448 1.919521 2.479562 3.009415 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918830 5.584706 5.821980 4.936895 5.688619 37 H 8.707568 6.489475 6.815475 6.306813 7.009142 38 H 10.311742 8.253904 8.534811 8.253651 8.805296 39 H 9.001730 7.131034 6.870039 7.025359 7.144827 40 H 7.110053 4.979914 4.552444 4.566403 4.737551 41 H 4.531181 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153162 5.413612 6.115855 6.037388 43 H 4.437423 5.042186 4.676268 5.095383 5.453638 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183626 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534413 7.363123 28 C 6.071582 8.466922 7.874918 11.877293 8.739322 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829158 8.135072 7.910537 12.682328 9.047120 31 C 4.500093 6.782016 6.560215 11.426456 7.714714 32 H 7.059181 8.501277 7.732626 10.104551 8.038566 33 H 5.474154 7.182687 7.017654 11.440437 8.010799 34 H 2.470418 4.214243 3.203598 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268741 9.801499 6.920577 42 H 7.580111 9.971403 9.579873 13.921219 10.586378 43 H 6.474588 8.684629 8.601610 13.555103 9.809005 44 H 3.044628 4.662560 4.599614 9.535441 5.744037 45 H 2.631743 3.929823 3.455189 7.854355 4.314529 46 H 2.745161 4.782413 4.140493 8.473130 5.014413 47 H 2.699094 4.526511 4.395804 9.382208 5.560866 48 H 3.427876 5.713620 5.374980 10.150557 6.475062 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885104 6.674500 27 C 8.706678 9.619022 9.369452 8.139127 7.046836 28 C 10.083664 11.000507 10.733002 9.484333 8.412928 29 C 10.820410 11.834006 11.694286 10.505173 9.356473 30 C 10.279626 11.387078 11.407705 10.316564 9.085725 31 C 8.923636 10.050476 10.126520 9.085018 7.826036 32 H 8.965798 9.529479 9.243797 8.345760 7.704946 33 H 8.978225 10.028564 10.214760 9.380417 8.252662 34 H 5.149296 6.027669 5.844189 4.703435 3.517947 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909847 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286465 9.087147 8.705445 7.418700 6.423835 42 H 11.894971 12.899906 12.734421 11.525900 10.396914 43 H 10.990492 12.148156 12.253550 11.212371 9.951696 44 H 6.707967 7.877711 8.206672 7.445551 6.197720 45 H 5.310465 6.355991 6.568144 5.796708 4.630935 46 H 6.362749 7.338478 7.212636 6.061724 4.842018 47 H 6.749226 7.894673 8.044726 7.085110 5.784533 48 H 7.780709 8.868337 8.852756 7.736732 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138758 5.137777 5.713063 6.259844 6.255404 33 H 3.393764 4.307303 4.736931 4.448321 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256610 9.528868 9.938509 9.113508 37 H 8.326239 9.154259 10.513614 11.135745 10.472763 38 H 10.034510 10.646471 12.028864 12.830302 12.335236 39 H 8.101111 8.172876 9.469769 10.584747 10.536182 40 H 5.845695 6.097746 7.445951 8.444776 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360043 3.611742 4.716634 5.485262 5.324351 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717766 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388152 5.246158 0.000000 35 H 2.804244 7.004628 4.399276 3.488797 0.000000 36 H 7.763648 9.348687 8.016771 5.250615 5.199770 37 H 9.098686 9.414608 9.050790 5.696844 6.828817 38 H 10.984086 10.350790 10.832945 7.057676 8.936626 39 H 9.377392 8.350043 9.752898 4.963964 8.038072 40 H 7.067306 7.169706 7.724724 2.691089 5.585016 41 H 3.358320 5.064703 5.006576 3.154339 4.414026 42 H 3.376735 6.943443 5.222088 6.904325 5.947149 43 H 2.129379 6.934135 3.784986 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533712 2.451206 45 H 4.131001 4.682231 3.705235 2.395414 3.255551 46 H 4.353277 7.438486 6.391896 2.552959 3.054030 47 H 4.500952 8.579711 6.691630 3.837352 2.508586 48 H 3.199573 7.595337 5.774864 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844821 10.138294 7.348477 5.422748 42 H 10.993712 12.213750 13.900976 11.566762 9.466295 43 H 9.610305 11.099064 13.062635 11.485743 9.182455 44 H 5.522577 6.719442 8.685140 7.983159 5.777226 45 H 4.826448 5.503082 7.206571 6.318519 4.272274 46 H 5.800032 6.802176 8.358541 6.287313 3.970815 47 H 5.429684 6.936646 8.818347 7.499725 5.133054 48 H 6.718209 8.072417 9.857031 7.990514 5.625112 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371528 6.436929 6.187930 4.651631 4.331888 47 H 4.720232 6.816443 6.074744 4.766735 4.906387 48 H 3.315816 5.104013 4.705298 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6467960305 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069440114 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000021 -0.000005 0.000004 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. 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 2590 432. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 740. Iteration 1 A^-1*A deviation from orthogonality is 4.80D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000105 0.000005686 0.000002219 2 9 0.000002914 0.000004285 0.000001999 3 9 -0.000002725 -0.000002428 -0.000001278 4 8 -0.000001072 -0.000001350 -0.000000660 5 7 0.000004681 -0.000001396 0.000000133 6 7 0.000004502 -0.000003665 -0.000000866 7 7 0.000007606 -0.000003117 -0.000000259 8 7 -0.000001480 0.000001275 0.000000285 9 7 -0.000003635 -0.000007463 -0.000003317 10 6 0.000006235 -0.000004574 -0.000001137 11 6 0.000006410 -0.000000998 0.000000465 12 6 0.000003152 0.000000626 0.000000590 13 6 0.000000249 0.000000836 0.000000339 14 6 -0.000001135 0.000003167 0.000001073 15 6 -0.000004041 0.000003389 0.000000817 16 6 -0.000000856 0.000003159 0.000001115 17 6 -0.000000270 0.000004029 0.000001537 18 6 -0.000001113 0.000001724 0.000000512 19 6 -0.000003241 -0.000005874 -0.000002698 20 6 -0.000001615 -0.000000250 -0.000000294 21 6 -0.000000858 -0.000000046 -0.000000101 22 6 -0.000001358 -0.000001894 -0.000000892 23 6 -0.000002692 -0.000003981 -0.000001839 24 6 -0.000003438 -0.000004221 -0.000002030 25 6 -0.000002920 -0.000002354 -0.000001271 26 6 0.000000099 0.000000888 0.000000355 27 6 -0.000001282 -0.000000850 -0.000000467 28 6 -0.000001383 -0.000000708 -0.000000476 29 6 -0.000000067 0.000001023 0.000000392 30 6 0.000001377 0.000002721 0.000001252 31 6 0.000001484 0.000002590 0.000001196 32 1 0.000006563 -0.000006707 -0.000001779 33 1 0.000006816 0.000000899 0.000001157 34 1 -0.000001324 -0.000001186 -0.000000615 35 1 -0.000000115 0.000004757 0.000001826 36 1 0.000000126 0.000004855 0.000001881 37 1 0.000000153 0.000001570 0.000000625 38 1 -0.000000786 -0.000001706 -0.000000769 39 1 -0.000004437 -0.000005844 -0.000002796 40 1 -0.000003516 -0.000002523 -0.000001402 41 1 -0.000002282 -0.000002275 -0.000001148 42 1 -0.000000186 0.000001051 0.000000391 43 1 0.000002417 0.000004163 0.000001896 44 1 0.000004112 0.000002331 0.000001404 45 1 0.000003131 0.000000078 0.000000401 46 1 -0.000005062 0.000001770 0.000000063 47 1 -0.000005001 0.000005041 0.000001334 48 1 -0.000004242 0.000003500 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007606 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000141 RMS 0.000000020 Search for a local minimum. Step number 182 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 182 DE= -2.55D-11 DEPred=-2.63D-11 R= 9.69D-01 Trust test= 9.69D-01 RLast= 7.73D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-4.05011128D-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= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.463893D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103198 6.706967 2 9 0 -1.697975 11.030853 3.033309 3 9 0 2.321145 9.169675 -0.074236 4 8 0 1.177308 8.315314 4.492345 5 7 0 1.079644 11.286671 4.980771 6 7 0 2.365441 11.070327 5.325529 7 7 0 2.158590 13.025052 4.211875 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577043 4.014999 12.028588 10 6 0 2.968306 12.140089 4.844133 11 6 0 0.977266 12.448356 4.315557 12 6 0 0.046909 10.313810 5.240853 13 6 0 0.063480 9.133614 4.239506 14 6 0 -1.258130 8.319262 4.395883 15 6 0 -1.262501 7.089585 3.487096 16 6 0 -1.427897 7.895384 5.824326 17 6 0 -2.170522 7.374871 8.072298 18 6 0 -0.877201 7.027847 7.795478 19 6 0 2.820725 4.525146 11.313068 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209362 6.270740 10.078594 22 6 0 0.686372 5.659832 10.934072 23 6 0 1.889806 5.153197 10.432555 24 6 0 2.181359 5.264832 9.070379 25 6 0 1.275698 5.875482 8.223213 26 6 0 0.192753 9.629655 2.811895 27 6 0 1.221333 9.171605 1.995013 28 6 0 1.317703 9.627936 0.693630 29 6 0 0.424062 10.533381 0.153377 30 6 0 -0.604304 11.000350 0.960176 31 6 0 -0.697947 10.542407 2.259037 32 1 0 4.028999 12.289442 4.960316 33 1 0 0.037506 12.824257 3.946772 34 1 0 0.991856 7.854075 5.328294 35 1 0 -2.085136 8.975081 4.125311 36 1 0 -2.727350 7.232244 8.982027 37 1 0 -1.127562 6.672532 10.482518 38 1 0 0.464499 5.577936 11.988012 39 1 0 3.110660 4.872291 8.683973 40 1 0 1.494889 5.956682 7.169170 41 1 0 1.937675 8.464725 2.381706 42 1 0 0.534551 10.864818 -0.868157 43 1 0 -1.328850 11.713565 0.596327 44 1 0 -0.907560 10.831530 5.209436 45 1 0 0.199127 9.921046 6.243299 46 1 0 -0.412078 6.452177 3.721667 47 1 0 -2.178028 6.518117 3.627614 48 1 0 -1.197670 7.387411 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382599 3.401943 5.619261 3.012816 0.000000 6 N 6.201958 4.665531 5.724675 3.113832 1.348680 7 N 7.487695 4.498770 5.767244 4.819046 2.185702 8 N 2.551101 5.225482 7.390725 2.793670 4.523557 9 N 9.328374 12.568336 13.214626 9.002577 10.430050 10 C 7.364371 5.126760 5.782088 4.237963 2.077026 11 C 6.297019 3.287915 5.641458 4.141656 1.342573 12 C 3.966836 2.903794 5.893333 2.414964 1.442444 13 C 3.993450 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822669 15 C 3.752977 3.991135 5.463734 2.909571 5.033114 16 C 1.731166 4.206410 7.104377 2.955945 4.301183 17 C 1.711870 6.243469 9.474302 4.990837 5.951747 18 C 2.538386 6.275028 8.760665 4.097471 5.467120 19 C 8.171589 11.458502 12.308205 7.974236 9.425899 20 C 3.975442 7.546965 9.488462 4.771021 6.242614 21 C 4.688198 8.631957 10.857590 6.108135 7.266973 22 C 6.059624 9.846575 11.669376 6.984873 8.201084 23 C 6.749036 10.107811 11.256590 6.767032 8.246079 24 C 6.283986 9.205566 9.944412 5.592133 7.362148 25 C 4.971895 7.896562 8.988455 4.458905 6.311326 26 C 5.204109 2.363733 3.615437 2.349629 2.869896 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503056 4.066521 1.344068 4.021557 4.603004 29 C 7.740922 3.611721 2.347430 4.930907 4.929601 30 C 6.833826 2.344127 3.602726 4.781191 4.368392 31 C 5.531205 1.355778 4.055056 3.669359 3.334905 32 H 8.283854 6.172166 6.164124 4.913739 3.115231 33 H 6.208960 2.657556 5.894022 4.682667 2.125883 34 H 4.138773 4.753322 5.717092 0.972596 3.451260 35 H 2.844880 2.359780 6.090105 3.348664 4.011371 36 H 2.442369 7.132762 10.547836 6.047862 6.851396 37 H 4.410474 8.649338 11.383074 6.625204 7.512074 38 H 6.753045 10.705013 12.721854 8.011639 9.059221 39 H 7.106785 9.642659 9.787598 5.758646 7.680040 40 H 4.915171 7.283333 7.966992 3.581814 5.776704 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764869 4.498131 2.587613 5.970602 5.889401 43 H 7.269890 2.557583 4.499277 5.745250 5.020601 44 H 3.696823 2.323793 6.411201 3.345480 2.051443 45 H 3.624935 3.890334 6.706621 2.569252 2.057721 46 H 4.223801 4.805377 5.409638 2.567367 5.213723 47 H 3.538343 4.576947 6.401329 3.903327 5.931490 48 H 4.648436 3.724846 4.678738 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688058 0.000000 9 N 9.806969 12.012247 7.606817 0.000000 10 C 1.318931 1.355931 6.152064 10.862967 0.000000 11 C 2.201372 1.318656 5.760548 11.720546 2.082946 12 C 2.440303 3.587315 3.289166 9.910106 3.468032 13 C 3.198332 4.419676 2.953897 9.960680 4.224036 14 C 4.643583 5.818272 2.463264 10.008185 5.715104 15 C 5.691054 6.889044 3.133086 10.287437 6.726728 16 C 4.971768 6.463465 1.301534 8.865646 6.189095 17 C 6.463442 8.097444 2.300813 7.744384 7.715951 18 C 5.740820 7.617395 1.376349 6.843739 7.045096 19 C 8.882415 11.095664 6.465061 1.159412 9.992810 20 C 6.220452 8.289006 2.455742 5.377784 7.515784 21 C 7.228919 9.254530 3.729602 4.819513 8.482123 22 C 7.971731 10.079773 4.867796 3.501346 9.180867 23 C 7.830732 10.036693 5.070826 2.586424 9.011675 24 C 6.910974 9.155686 4.228669 3.501574 8.108613 25 C 6.047357 8.245403 2.849237 4.820629 7.316311 26 C 3.621390 4.165714 4.409969 11.310403 4.258634 27 C 4.000808 4.543344 5.167451 11.524435 4.470044 28 C 4.963137 4.962411 6.510137 12.848773 5.124654 29 C 5.550533 5.068374 7.178636 13.908675 5.572959 30 C 5.280208 4.722981 6.658394 13.740035 5.398859 31 C 4.366510 4.258744 5.336328 12.503069 4.762007 32 H 2.094528 2.144695 6.882981 10.891793 1.077439 33 H 3.224364 2.146997 6.088932 12.467843 3.140531 34 H 3.497287 5.417256 1.961383 8.143442 4.744543 35 H 5.063419 5.866768 3.314894 10.914416 6.005936 36 H 7.351012 8.954517 3.340553 7.705684 8.581935 37 H 7.624710 9.511796 4.075892 5.620153 8.857861 38 H 8.841302 10.899440 5.825718 3.483152 10.018279 39 H 7.088734 9.347385 4.861799 3.484095 8.221042 40 H 5.505110 7.690770 2.492030 5.632002 6.768403 41 H 3.954521 4.918831 4.919459 10.749415 4.542472 42 H 6.461899 5.754201 8.247111 14.916528 6.338749 43 H 6.035469 5.191765 7.413521 14.629843 6.057337 44 H 3.283753 3.899736 3.763653 10.633794 4.107080 45 H 2.618408 4.195358 2.695679 8.930917 3.814468 46 H 5.622658 7.074695 2.924633 9.531939 6.711130 47 H 6.651966 7.841417 3.442837 10.486316 7.718241 48 H 5.879937 6.795550 4.132810 11.228150 6.761136 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439230 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892106 2.503812 1.499648 2.477763 17 C 7.054212 4.644506 4.772235 3.903890 4.682943 18 C 6.703045 4.263524 4.238404 3.656516 4.326017 19 C 10.730366 8.835976 8.881197 8.881431 9.192111 20 C 7.544419 5.242693 5.249835 4.912717 5.438188 21 C 8.531332 6.309978 6.508874 6.131033 6.725136 22 C 9.485432 7.381136 7.567852 7.321310 7.829416 23 C 9.563981 7.548639 7.585054 7.508321 7.869310 24 C 8.698344 6.686802 6.541423 6.558242 6.809034 25 C 7.652549 5.486633 5.287232 5.200077 5.508839 26 C 3.289610 2.527682 1.516853 2.516190 3.004266 27 C 4.022635 3.635847 2.525830 3.555054 3.567990 28 C 4.603153 4.771014 3.793503 4.696192 4.572104 29 C 4.614857 5.106160 4.334260 5.072568 5.081132 30 C 3.982044 4.384019 3.832055 4.406791 4.702407 31 C 3.266229 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.119000 6.635861 7.563654 33 H 1.077243 2.824373 3.702326 4.709072 5.898117 34 H 4.704601 2.636449 1.919521 2.479562 3.009415 35 H 4.634451 2.753588 2.157481 1.089609 2.153866 36 H 7.918835 5.584706 5.821979 4.936895 5.688620 37 H 8.707574 6.489479 6.815475 6.306813 7.009141 38 H 10.311749 8.253910 8.534812 8.253651 8.805293 39 H 9.001733 7.131043 6.870041 7.025358 7.144821 40 H 7.110055 4.979921 4.552446 4.566401 4.737546 41 H 4.531168 3.894719 2.722396 3.780375 3.654316 42 H 5.438242 6.153163 5.413612 6.115855 6.037384 43 H 4.437427 5.042187 4.676268 5.095382 5.453635 44 H 2.639264 1.086292 2.183255 2.663880 4.134560 45 H 3.272458 1.087350 2.157229 2.846446 4.213096 46 H 6.183619 4.175021 2.772078 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818356 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828126 7.187929 6.530310 10.534410 7.363121 28 C 6.071581 8.466921 7.874917 11.877289 8.739319 29 C 6.522916 8.911641 8.507864 12.898898 9.517923 30 C 5.829158 8.135073 7.910538 12.682329 9.047121 31 C 4.500094 6.782017 6.560217 11.426459 7.714715 32 H 7.059177 8.501264 7.732614 10.104537 8.038553 33 H 5.474158 7.182698 7.017663 11.440449 8.010809 34 H 2.470417 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718493 2.721968 4.570564 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756308 4.032634 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268738 9.801494 6.920573 42 H 7.580110 9.971403 9.579873 13.921216 10.586377 43 H 6.474588 8.684631 8.601611 13.555105 9.809007 44 H 3.044633 4.662567 4.599623 9.535455 5.744048 45 H 2.631740 3.929819 3.455191 7.854367 4.314535 46 H 2.745161 4.782413 4.140492 8.473124 5.014410 47 H 2.699094 4.526511 4.395801 9.382200 5.560861 48 H 3.427876 5.713620 5.374978 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885104 6.674500 27 C 8.706676 9.619019 9.369450 8.139124 7.046834 28 C 10.083662 11.000504 10.732998 9.484329 8.412924 29 C 10.820410 11.834005 11.694284 10.505171 9.356471 30 C 10.279628 11.387080 11.407706 10.316564 9.085725 31 C 8.923639 10.050478 10.126522 9.085020 7.826037 32 H 8.965782 9.529462 9.243784 8.345750 7.704936 33 H 8.978239 10.028578 10.214772 9.380425 8.252669 34 H 5.149294 6.027668 5.844189 4.703435 3.517947 35 H 6.802468 8.064203 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286461 9.087142 8.705440 7.418696 6.423830 42 H 11.894970 12.899905 12.734419 11.525898 10.396912 43 H 10.990495 12.148160 12.253553 11.212372 9.951697 44 H 6.707979 7.877724 8.206685 7.445564 6.197731 45 H 5.310470 6.355998 6.568154 5.796720 4.630945 46 H 6.362746 7.338474 7.212630 6.061718 4.842012 47 H 6.749222 7.894668 8.044719 7.085102 5.784526 48 H 7.780707 8.868334 8.852752 7.736727 6.467185 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138770 5.137792 5.713085 6.259870 6.255428 33 H 3.393749 4.307282 4.736909 4.448301 3.557853 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038893 36 H 7.234992 8.256609 9.528867 9.938509 9.113509 37 H 8.326240 9.154257 10.513613 11.135746 10.472765 38 H 10.034511 10.646469 12.028862 12.830302 12.335238 39 H 8.101111 8.172873 9.469764 10.584745 10.536181 40 H 5.845694 6.097743 7.445947 8.444773 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197625 5.176189 5.236969 4.263412 45 H 3.443760 4.433340 5.668857 6.124760 5.451769 46 H 3.360041 3.611739 4.716630 5.485257 5.324346 47 H 3.995957 4.611079 5.522624 5.912998 5.448142 48 H 2.664145 3.038888 3.795298 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717784 0.000000 33 H 2.931924 4.152748 0.000000 34 H 4.416209 5.388147 5.246151 0.000000 35 H 2.804244 7.004632 4.399278 3.488797 0.000000 36 H 7.763649 9.348672 8.016784 5.250613 5.199770 37 H 9.098689 9.414591 9.050806 5.696842 6.828818 38 H 10.984089 10.350772 10.832961 7.057674 8.936627 39 H 9.377393 8.350036 9.752903 4.963965 8.038071 40 H 7.067306 7.169700 7.724727 2.691091 5.585015 41 H 3.358320 5.064714 5.006556 3.154338 4.414027 42 H 3.376735 6.943472 5.222068 6.904325 5.947150 43 H 2.129379 6.934160 3.784977 6.532446 4.530452 44 H 2.971933 5.153366 2.541345 3.533715 2.451207 45 H 4.131001 4.682228 3.705238 2.395417 3.255547 46 H 4.353274 7.438486 6.391886 2.552958 3.054030 47 H 4.500951 8.579713 6.691627 3.837351 2.508586 48 H 3.199570 7.595345 5.774853 3.652640 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844817 10.138290 7.348472 5.422744 42 H 10.993712 12.213750 13.900975 11.566759 9.466292 43 H 9.610307 11.099068 13.062639 11.485743 9.182455 44 H 5.522584 6.719453 8.685153 7.983171 5.777236 45 H 4.826444 5.503084 7.206578 6.318532 4.272285 46 H 5.800032 6.802174 8.358537 6.287305 3.970808 47 H 5.429684 6.936644 8.818342 7.499716 5.133045 48 H 6.718209 8.072417 9.857028 7.990508 5.625107 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246433 4.715533 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371525 6.436924 6.187926 4.651633 4.331888 47 H 4.720231 6.816440 6.074742 4.766738 4.906384 48 H 3.315817 5.104009 4.705293 4.427656 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6466440864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067920714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000008 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 255. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 3555 3307. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000110 0.000005687 0.000002196 2 9 0.000002886 0.000004307 0.000002014 3 9 -0.000002745 -0.000002418 -0.000001270 4 8 -0.000001089 -0.000001331 -0.000000641 5 7 0.000004857 -0.000001216 0.000000079 6 7 0.000004667 -0.000003776 -0.000000923 7 7 0.000007389 -0.000003099 -0.000000216 8 7 -0.000001473 0.000001273 0.000000314 9 7 -0.000003618 -0.000007462 -0.000003288 10 6 0.000006209 -0.000004748 -0.000001070 11 6 0.000006330 -0.000000844 0.000000415 12 6 0.000003092 0.000000539 0.000000589 13 6 0.000000321 0.000000752 0.000000345 14 6 -0.000001155 0.000003171 0.000001109 15 6 -0.000004043 0.000003396 0.000000831 16 6 -0.000000896 0.000003149 0.000001105 17 6 -0.000000275 0.000004019 0.000001504 18 6 -0.000001099 0.000001719 0.000000530 19 6 -0.000003354 -0.000005808 -0.000002817 20 6 -0.000001627 -0.000000239 -0.000000292 21 6 -0.000000868 -0.000000051 -0.000000079 22 6 -0.000001276 -0.000001922 -0.000000937 23 6 -0.000002636 -0.000004010 -0.000001819 24 6 -0.000003462 -0.000004228 -0.000001933 25 6 -0.000002862 -0.000002383 -0.000001260 26 6 0.000000161 0.000000866 0.000000360 27 6 -0.000001233 -0.000000873 -0.000000521 28 6 -0.000001375 -0.000000740 -0.000000415 29 6 -0.000000055 0.000001029 0.000000377 30 6 0.000001395 0.000002745 0.000001184 31 6 0.000001419 0.000002645 0.000001201 32 1 0.000006594 -0.000006702 -0.000001791 33 1 0.000006851 0.000000884 0.000001200 34 1 -0.000001323 -0.000001172 -0.000000622 35 1 -0.000000132 0.000004769 0.000001821 36 1 0.000000125 0.000004856 0.000001896 37 1 0.000000146 0.000001574 0.000000624 38 1 -0.000000801 -0.000001697 -0.000000768 39 1 -0.000004456 -0.000005828 -0.000002804 40 1 -0.000003518 -0.000002521 -0.000001409 41 1 -0.000002310 -0.000002259 -0.000001161 42 1 -0.000000188 0.000001057 0.000000392 43 1 0.000002420 0.000004165 0.000001907 44 1 0.000004059 0.000002337 0.000001390 45 1 0.000003139 0.000000077 0.000000425 46 1 -0.000005058 0.000001768 0.000000065 47 1 -0.000005001 0.000005040 0.000001331 48 1 -0.000004242 0.000003503 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007462 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000033 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= 4.64D-11 DEPred=-1.46D-12 R=-3.17D+01 Trust test=-3.17D+01 RLast= 3.28D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-2.24735817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 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-0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000024 0.000004 NO Predicted change in Energy=-1.220170D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103179 6.706955 2 9 0 -1.697961 11.030861 3.033329 3 9 0 2.321138 9.169685 -0.074246 4 8 0 1.177308 8.315289 4.492332 5 7 0 1.079653 11.286657 4.980766 6 7 0 2.365462 11.070302 5.325472 7 7 0 2.158573 13.025059 4.211882 8 7 0 -0.480508 7.326296 6.511772 9 7 0 3.577042 4.015033 12.028611 10 6 0 2.968311 12.140077 4.844085 11 6 0 0.977252 12.448361 4.315589 12 6 0 0.046926 10.313789 5.240858 13 6 0 0.063486 9.133600 4.239503 14 6 0 -1.258130 8.319256 4.395879 15 6 0 -1.262510 7.089583 3.487088 16 6 0 -1.427899 7.895374 5.824320 17 6 0 -2.170529 7.374855 8.072288 18 6 0 -0.877205 7.027838 7.795474 19 6 0 2.820723 4.525172 11.313085 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209372 6.270738 10.078594 22 6 0 0.686362 5.659839 10.934077 23 6 0 1.889803 5.153214 10.432567 24 6 0 2.181362 5.264848 9.070392 25 6 0 1.275701 5.875490 8.223220 26 6 0 0.192757 9.629652 2.811895 27 6 0 1.221332 9.171603 1.995006 28 6 0 1.317701 9.627946 0.693628 29 6 0 0.424065 10.533403 0.153386 30 6 0 -0.604296 11.000371 0.960192 31 6 0 -0.697938 10.542416 2.259049 32 1 0 4.029009 12.289426 4.960234 33 1 0 0.037480 12.824274 3.946848 34 1 0 0.991858 7.854053 5.328282 35 1 0 -2.085132 8.975081 4.125310 36 1 0 -2.727360 7.232224 8.982016 37 1 0 -1.127578 6.672523 10.482512 38 1 0 0.464486 5.577943 11.988016 39 1 0 3.110669 4.872315 8.683991 40 1 0 1.494897 5.956690 7.169179 41 1 0 1.937670 8.464714 2.381691 42 1 0 0.534554 10.864849 -0.868145 43 1 0 -1.328837 11.713594 0.596352 44 1 0 -0.907544 10.831507 5.209458 45 1 0 0.199159 9.921020 6.243299 46 1 0 -0.412092 6.452167 3.721656 47 1 0 -2.178042 6.518121 3.627601 48 1 0 -1.197675 7.387412 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784556 0.000000 5 N 5.382611 3.401923 5.619253 3.012828 0.000000 6 N 6.201989 4.665499 5.724619 3.113828 1.348680 7 N 7.487699 4.498740 5.767255 4.819072 2.185702 8 N 2.551101 5.225473 7.390733 2.793672 4.523554 9 N 9.328373 12.568317 13.214646 9.002579 10.430032 10 C 7.364393 5.126723 5.782045 4.237974 2.077026 11 C 6.297015 3.287896 5.641489 4.141684 1.342573 12 C 3.966846 2.903792 5.893331 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789335 2.437351 3.822668 15 C 3.752969 3.991139 5.463740 2.909568 5.033114 16 C 1.731166 4.206405 7.104381 2.955947 4.301186 17 C 1.711870 6.243462 9.474308 4.990844 5.951755 18 C 2.538386 6.275018 8.760673 4.097475 5.467121 19 C 8.171588 11.458484 12.308225 7.974238 9.425883 20 C 3.975442 7.546952 9.488474 4.771024 6.242609 21 C 4.688197 8.631942 10.857602 6.108142 7.266971 22 C 6.059623 9.846558 11.669391 6.984878 8.201077 23 C 6.749036 10.107795 11.256607 6.767035 8.246066 24 C 6.283987 9.205552 9.944430 5.592133 7.362131 25 C 4.971896 7.896549 8.988471 4.458905 6.311313 26 C 5.204111 2.363733 3.615437 2.349629 2.869887 27 C 6.352221 3.613478 2.343370 2.640426 3.661733 28 C 7.503057 4.066521 1.344068 4.021558 4.602993 29 C 7.740922 3.611721 2.347430 4.930908 4.929583 30 C 6.833825 2.344127 3.602726 4.781191 4.368371 31 C 5.531205 1.355778 4.055056 3.669359 3.334886 32 H 8.283883 6.172125 6.164056 4.913744 3.115231 33 H 6.208939 2.657555 5.894091 4.682703 2.125883 34 H 4.138781 4.753320 5.717096 0.972596 3.451267 35 H 2.844879 2.359779 6.090104 3.348664 4.011366 36 H 2.442369 7.132754 10.547842 6.047869 6.851406 37 H 4.410472 8.649322 11.383084 6.625212 7.512077 38 H 6.753044 10.704995 12.721868 8.011645 9.059216 39 H 7.106786 9.642645 9.787618 5.758643 7.680019 40 H 4.915174 7.283324 7.967008 3.581810 5.776688 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889382 43 H 7.269887 2.557584 4.499277 5.745250 5.020577 44 H 3.696819 2.323798 6.411207 3.345479 2.051442 45 H 3.624963 3.890337 6.706614 2.569247 2.057723 46 H 4.223792 4.805382 5.409651 2.567364 5.213728 47 H 3.538332 4.576949 6.401335 3.903325 5.931489 48 H 4.648430 3.724854 4.678741 3.271833 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688060 0.000000 9 N 9.806977 12.012238 7.606818 0.000000 10 C 1.318931 1.355931 6.152075 10.862978 0.000000 11 C 2.201372 1.318656 5.760541 11.720522 2.082946 12 C 2.440303 3.587315 3.289153 9.910077 3.468032 13 C 3.198318 4.419684 2.953893 9.960673 4.224031 14 C 4.643578 5.818272 2.463265 10.008188 5.715100 15 C 5.691042 6.889050 3.133094 10.287455 6.726721 16 C 4.971780 6.463466 1.301534 8.865647 6.189105 17 C 6.463478 8.097448 2.300813 7.744383 7.715978 18 C 5.740846 7.617397 1.376349 6.843739 7.045117 19 C 8.882426 11.095657 6.465062 1.159412 9.992823 20 C 6.220475 8.289006 2.455742 5.377784 7.515804 21 C 7.228952 9.254529 3.729602 4.819513 8.482151 22 C 7.971759 10.079771 4.867797 3.501345 9.180892 23 C 7.830747 10.036688 5.070827 2.586423 9.011691 24 C 6.910977 9.155681 4.228670 3.501574 8.108621 25 C 6.047362 8.245400 2.849239 4.820629 7.316320 26 C 3.621352 4.165715 4.409969 11.310401 4.258607 27 C 4.000762 4.543355 5.167455 11.524444 4.470014 28 C 4.963081 4.962414 6.510142 12.848784 5.124608 29 C 5.550473 5.068358 7.178639 13.908679 5.572903 30 C 5.280154 4.722954 6.658393 13.740030 5.398803 31 C 4.366467 4.258723 5.336325 12.503060 4.761965 32 H 2.094528 2.144695 6.882998 10.891823 1.077439 33 H 3.224365 2.146997 6.088917 12.467803 3.140531 34 H 3.497292 5.417275 1.961387 8.143442 4.744556 35 H 5.063411 5.866758 3.314893 10.914415 6.005924 36 H 7.351054 8.954521 3.340553 7.705682 8.581967 37 H 7.624752 9.511798 4.075892 5.620153 8.857895 38 H 8.841335 10.899437 5.825718 3.483151 10.018308 39 H 7.088725 9.347378 4.861801 3.484095 8.221041 40 H 5.505103 7.690767 2.492032 5.632001 6.768403 41 H 3.954484 4.918855 4.919467 10.749431 4.542455 42 H 6.461836 5.754183 8.247114 14.916535 6.338687 43 H 6.035416 5.191726 7.413518 14.629834 6.057277 44 H 3.283756 3.899731 3.763627 10.633752 4.107080 45 H 2.618420 4.195356 2.695666 8.930879 3.814475 46 H 5.622651 7.074711 2.924642 9.531962 6.711132 47 H 6.651958 7.841419 3.442849 10.486343 7.718236 48 H 5.879912 6.795553 4.132816 11.228168 6.761119 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866809 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503812 1.499648 2.477763 17 C 7.054203 4.644507 4.772238 3.903890 4.682942 18 C 6.703035 4.263514 4.238403 3.656516 4.326022 19 C 10.730343 8.835948 8.881190 8.881434 9.192129 20 C 7.544405 5.242676 5.249831 4.912718 5.438198 21 C 8.531314 6.309963 6.508872 6.131033 6.725144 22 C 9.485412 7.381116 7.567848 7.321311 7.829427 23 C 9.563961 7.548614 7.585048 7.508323 7.869326 24 C 8.698327 6.686774 6.541417 6.558246 6.809053 25 C 7.652535 5.486608 5.287226 5.200081 5.508856 26 C 3.289627 2.527681 1.516853 2.516190 3.004270 27 C 4.022664 3.635846 2.525830 3.555055 3.567995 28 C 4.603178 4.771012 3.793503 4.696194 4.572110 29 C 4.614869 5.106157 4.334260 5.072570 5.081141 30 C 3.982042 4.384015 3.832055 4.406792 4.702415 31 C 3.266228 3.081928 2.546905 3.134054 3.707948 32 H 3.123147 4.454085 5.118990 6.635855 7.563643 33 H 1.077243 2.824373 3.702350 4.709078 5.898138 34 H 4.704618 2.636445 1.919520 2.479564 3.009416 35 H 4.634445 2.753590 2.157482 1.089609 2.153866 36 H 7.918824 5.584708 5.821982 4.936895 5.688617 37 H 8.707557 6.489469 6.815475 6.306812 7.009145 38 H 10.311727 8.253892 8.534809 8.253651 8.805303 39 H 9.001716 7.131012 6.870033 7.025362 7.144843 40 H 7.110044 4.979895 4.552439 4.566407 4.737566 41 H 4.531204 3.894718 2.722396 3.780377 3.654318 42 H 5.438253 6.153159 5.413612 6.115857 6.037393 43 H 4.437415 5.042184 4.676268 5.095384 5.453644 44 H 2.639257 1.086292 2.183255 2.663874 4.134556 45 H 3.272453 1.087350 2.157229 2.846454 4.213100 46 H 6.183638 4.175021 2.772079 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818369 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427011 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258273 6.734838 27 C 4.828129 7.187933 6.530315 10.534418 7.363127 28 C 6.071584 8.466924 7.874922 11.877300 8.739326 29 C 6.522918 8.911641 8.507866 12.898902 9.517925 30 C 5.829157 8.135071 7.910536 12.682325 9.047118 31 C 4.500093 6.782015 6.560213 11.426450 7.714710 32 H 7.059190 8.501303 7.732646 10.104569 8.038587 33 H 5.474147 7.182669 7.017637 11.440410 8.010778 34 H 2.470422 4.214249 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667716 3.397224 40 H 3.756311 4.032635 2.677027 4.580286 2.144395 41 H 4.847979 7.102675 6.268746 9.801509 6.920584 42 H 7.580112 9.971403 9.579875 13.921223 10.586381 43 H 6.474587 8.684626 8.601607 13.555096 9.809001 44 H 3.044618 4.662550 4.599597 9.535413 5.744015 45 H 2.631748 3.929832 3.455185 7.854330 4.314516 46 H 2.745161 4.782411 4.140497 8.473145 5.014422 47 H 2.699095 4.526510 4.395810 9.382226 5.560877 48 H 3.427877 5.713619 5.374983 10.150569 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999617 7.885103 6.674499 27 C 8.706683 9.619027 9.369458 8.139132 7.046841 28 C 10.083669 11.000512 10.733008 9.484340 8.412934 29 C 10.820411 11.834007 11.694288 10.505177 9.356477 30 C 10.279623 11.387075 11.407702 10.316562 9.085724 31 C 8.923632 10.050471 10.126515 9.085014 7.826033 32 H 8.965828 9.529507 9.243817 8.345770 7.704956 33 H 8.978200 10.028537 10.214735 9.380397 8.252645 34 H 5.149301 6.027673 5.844190 4.703433 3.517946 35 H 6.802465 8.064200 8.377844 7.511500 6.139669 36 H 2.909845 4.235143 5.267312 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087156 8.705454 7.418710 6.423843 42 H 11.894972 12.899908 12.734424 11.525906 10.396919 43 H 10.990486 12.148150 12.253545 11.212367 9.951693 44 H 6.707946 7.877687 8.206646 7.445525 6.197695 45 H 5.310456 6.355976 6.568121 5.796681 4.630912 46 H 6.362756 7.338488 7.212650 6.061741 4.842033 47 H 6.749234 7.894685 8.044743 7.085130 5.784551 48 H 7.780713 8.868344 8.852767 7.736745 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138733 5.137746 5.713019 6.259794 6.255358 33 H 3.393794 4.307342 4.736974 4.448358 3.557894 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234994 8.256613 9.528871 9.938509 9.113506 37 H 8.326239 9.154263 10.513618 11.135745 10.472759 38 H 10.034509 10.646476 12.028870 12.830303 12.335231 39 H 8.101110 8.172882 9.469777 10.584752 10.536181 40 H 5.845694 6.097751 7.445957 8.444781 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360048 3.611749 4.716642 5.485271 5.324358 47 H 3.995959 4.611082 5.522629 5.913004 5.448148 48 H 2.664147 3.038888 3.795303 4.214924 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717732 0.000000 33 H 2.931958 4.152748 0.000000 34 H 4.416209 5.388160 5.246170 0.000000 35 H 2.804243 7.004619 4.399274 3.488799 0.000000 36 H 7.763646 9.348718 8.016750 5.250621 5.199769 37 H 9.098681 9.414644 9.050762 5.696851 6.828814 38 H 10.984080 10.350824 10.832914 7.057681 8.936624 39 H 9.377389 8.350045 9.752880 4.963961 8.038073 40 H 7.067304 7.169707 7.724713 2.691084 5.585018 41 H 3.358320 5.064681 5.006616 3.154341 4.414026 42 H 3.376735 6.943388 5.222125 6.904327 5.947148 43 H 2.129379 6.934087 3.785004 6.532446 4.530450 44 H 2.971939 5.153367 2.541333 3.533707 2.451205 45 H 4.131000 4.682238 3.705228 2.395408 3.255559 46 H 4.353282 7.438483 6.391915 2.552960 3.054030 47 H 4.500955 8.579705 6.691638 3.837355 2.508585 48 H 3.199579 7.595320 5.774885 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844829 10.138304 7.348486 5.422755 42 H 10.993712 12.213750 13.900977 11.566769 9.466301 43 H 9.610302 11.099057 13.062627 11.485740 9.182455 44 H 5.522568 6.719424 8.685117 7.983132 5.777203 45 H 4.826459 5.503080 7.206559 6.318488 4.272248 46 H 5.800029 6.802179 8.358550 6.287332 3.970833 47 H 5.429682 6.936650 8.818357 7.499748 5.133075 48 H 6.718207 8.072419 9.857037 7.990529 5.625125 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715540 0.000000 45 H 4.478311 7.181639 6.118505 1.767090 0.000000 46 H 3.371533 6.436938 6.187937 4.651628 4.331888 47 H 4.720233 6.816447 6.074748 4.766732 4.906392 48 H 3.315814 5.104019 4.705306 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704137 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 3134.6471564807 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073044543 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000024 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1469. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2185 1231. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1469. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000129 0.000005679 0.000002228 2 9 0.000002906 0.000004269 0.000002012 3 9 -0.000002767 -0.000002413 -0.000001245 4 8 -0.000001032 -0.000001355 -0.000000661 5 7 0.000004661 -0.000001265 0.000000099 6 7 0.000004521 -0.000003686 -0.000000804 7 7 0.000007416 -0.000003079 -0.000000381 8 7 -0.000001385 0.000001255 0.000000281 9 7 -0.000003602 -0.000007493 -0.000003297 10 6 0.000006239 -0.000004660 -0.000001055 11 6 0.000006473 -0.000001018 0.000000431 12 6 0.000003215 0.000000667 0.000000632 13 6 0.000000129 0.000000791 0.000000331 14 6 -0.000001102 0.000003156 0.000001041 15 6 -0.000004045 0.000003371 0.000000772 16 6 -0.000000945 0.000003246 0.000001111 17 6 -0.000000241 0.000004074 0.000001555 18 6 -0.000001117 0.000001677 0.000000552 19 6 -0.000003233 -0.000005871 -0.000002673 20 6 -0.000001636 -0.000000249 -0.000000306 21 6 -0.000000881 -0.000000009 -0.000000134 22 6 -0.000001436 -0.000001874 -0.000000859 23 6 -0.000002628 -0.000004017 -0.000001850 24 6 -0.000003421 -0.000004213 -0.000002080 25 6 -0.000002965 -0.000002340 -0.000001269 26 6 0.000000185 0.000000801 0.000000323 27 6 -0.000001330 -0.000000832 -0.000000441 28 6 -0.000001292 -0.000000763 -0.000000517 29 6 -0.000000092 0.000001020 0.000000422 30 6 0.000001303 0.000002764 0.000001270 31 6 0.000001465 0.000002610 0.000001166 32 1 0.000006597 -0.000006711 -0.000001761 33 1 0.000006885 0.000000898 0.000001172 34 1 -0.000001349 -0.000001188 -0.000000616 35 1 -0.000000083 0.000004748 0.000001822 36 1 0.000000116 0.000004838 0.000001876 37 1 0.000000171 0.000001556 0.000000610 38 1 -0.000000785 -0.000001710 -0.000000759 39 1 -0.000004445 -0.000005847 -0.000002791 40 1 -0.000003525 -0.000002520 -0.000001415 41 1 -0.000002288 -0.000002270 -0.000001141 42 1 -0.000000175 0.000001056 0.000000364 43 1 0.000002432 0.000004157 0.000001892 44 1 0.000004121 0.000002365 0.000001435 45 1 0.000003122 0.000000051 0.000000400 46 1 -0.000005049 0.000001768 0.000000065 47 1 -0.000005003 0.000005060 0.000001350 48 1 -0.000004238 0.000003507 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007493 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000134 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= -3.14D-11 DEPred=-1.22D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 9.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-2.47822674D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Skip linear search -- no minimum in search direction. 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 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 -0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34745 -0.00000 0.00000 -0.00003 -0.00003 -1.34748 D15 2.79714 -0.00000 0.00000 -0.00003 -0.00003 2.79711 D16 0.75017 -0.00000 0.00000 -0.00003 -0.00003 0.75014 D17 1.70793 -0.00000 0.00000 -0.00003 -0.00003 1.70790 D18 -0.43066 -0.00000 0.00000 -0.00003 -0.00003 -0.43069 D19 -2.47764 -0.00000 0.00000 -0.00003 -0.00003 -2.47767 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00000 0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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=-1.267442D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103199 6.706967 2 9 0 -1.697975 11.030853 3.033309 3 9 0 2.321145 9.169673 -0.074236 4 8 0 1.177309 8.315315 4.492346 5 7 0 1.079643 11.286672 4.980770 6 7 0 2.365441 11.070329 5.325528 7 7 0 2.158589 13.025052 4.211872 8 7 0 -0.480506 7.326302 6.511775 9 7 0 3.577042 4.014997 12.028587 10 6 0 2.968306 12.140091 4.844131 11 6 0 0.977265 12.448357 4.315556 12 6 0 0.046909 10.313811 5.240853 13 6 0 0.063480 9.133615 4.239506 14 6 0 -1.258130 8.319263 4.395884 15 6 0 -1.262500 7.089586 3.487097 16 6 0 -1.427897 7.895385 5.824327 17 6 0 -2.170521 7.374872 8.072298 18 6 0 -0.877201 7.027847 7.795479 19 6 0 2.820725 4.525144 11.313067 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209363 6.270738 10.078594 22 6 0 0.686371 5.659829 10.934072 23 6 0 1.889805 5.153196 10.432555 24 6 0 2.181359 5.264832 9.070379 25 6 0 1.275699 5.875483 8.223213 26 6 0 0.192753 9.629655 2.811895 27 6 0 1.221333 9.171605 1.995013 28 6 0 1.317703 9.627935 0.693630 29 6 0 0.424062 10.533380 0.153377 30 6 0 -0.604304 11.000349 0.960175 31 6 0 -0.697947 10.542407 2.259037 32 1 0 4.028999 12.289443 4.960313 33 1 0 0.037505 12.824258 3.946771 34 1 0 0.991856 7.854076 5.328294 35 1 0 -2.085136 8.975081 4.125311 36 1 0 -2.727350 7.232244 8.982027 37 1 0 -1.127564 6.672528 10.482518 38 1 0 0.464498 5.577932 11.988012 39 1 0 3.110661 4.872292 8.683973 40 1 0 1.494890 5.956684 7.169171 41 1 0 1.937675 8.464724 2.381707 42 1 0 0.534551 10.864816 -0.868157 43 1 0 -1.328850 11.713564 0.596326 44 1 0 -0.907559 10.831531 5.209437 45 1 0 0.199128 9.921048 6.243299 46 1 0 -0.412077 6.452178 3.721668 47 1 0 -2.178027 6.518117 3.627615 48 1 0 -1.197670 7.387411 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647046 4.215471 4.784554 0.000000 5 N 5.382599 3.401942 5.619262 3.012817 0.000000 6 N 6.201958 4.665530 5.724675 3.113832 1.348680 7 N 7.487695 4.498770 5.767244 4.819046 2.185702 8 N 2.551101 5.225482 7.390725 2.793670 4.523558 9 N 9.328374 12.568336 13.214624 9.002577 10.430052 10 C 7.364371 5.126759 5.782087 4.237963 2.077026 11 C 6.297019 3.287914 5.641458 4.141656 1.342573 12 C 3.966836 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822669 15 C 3.752977 3.991134 5.463733 2.909571 5.033114 16 C 1.731166 4.206410 7.104377 2.955945 4.301183 17 C 1.711870 6.243469 9.474302 4.990837 5.951747 18 C 2.538386 6.275029 8.760664 4.097471 5.467121 19 C 8.171588 11.458503 12.308204 7.974236 9.425901 20 C 3.975442 7.546965 9.488461 4.771021 6.242616 21 C 4.688199 8.631959 10.857590 6.108136 7.266977 22 C 6.059624 9.846576 11.669376 6.984874 8.201087 23 C 6.749036 10.107812 11.256589 6.767032 8.246081 24 C 6.283986 9.205566 9.944411 5.592132 7.362149 25 C 4.971895 7.896561 8.988454 4.458904 6.311327 26 C 5.204109 2.363733 3.615437 2.349629 2.869896 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021557 4.603004 29 C 7.740922 3.611721 2.347430 4.930907 4.929600 30 C 6.833826 2.344127 3.602726 4.781191 4.368392 31 C 5.531205 1.355778 4.055056 3.669358 3.334905 32 H 8.283854 6.172165 6.164123 4.913739 3.115231 33 H 6.208960 2.657556 5.894022 4.682667 2.125883 34 H 4.138773 4.753321 5.717092 0.972596 3.451261 35 H 2.844880 2.359780 6.090105 3.348664 4.011371 36 H 2.442369 7.132762 10.547836 6.047862 6.851397 37 H 4.410475 8.649340 11.383074 6.625205 7.512078 38 H 6.753045 10.705015 12.721854 8.011640 9.059225 39 H 7.106785 9.642658 9.787596 5.758645 7.680040 40 H 4.915171 7.283332 7.966990 3.581813 5.776703 41 H 6.501281 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970602 5.889401 43 H 7.269890 2.557583 4.499277 5.745250 5.020600 44 H 3.696823 2.323794 6.411201 3.345480 2.051443 45 H 3.624936 3.890334 6.706621 2.569251 2.057721 46 H 4.223801 4.805376 5.409637 2.567366 5.213723 47 H 3.538344 4.576947 6.401328 3.903327 5.931490 48 H 4.648437 3.724846 4.678737 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688059 0.000000 9 N 9.806971 12.012250 7.606817 0.000000 10 C 1.318931 1.355931 6.152065 10.862970 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587315 3.289167 9.910108 3.468032 13 C 3.198332 4.419676 2.953897 9.960680 4.224036 14 C 4.643583 5.818272 2.463264 10.008185 5.715103 15 C 5.691054 6.889043 3.133086 10.287435 6.726727 16 C 4.971768 6.463465 1.301534 8.865646 6.189096 17 C 6.463443 8.097445 2.300813 7.744384 7.715952 18 C 5.740822 7.617396 1.376349 6.843739 7.045098 19 C 8.882418 11.095667 6.465061 1.159412 9.992813 20 C 6.220455 8.289008 2.455742 5.377784 7.515787 21 C 7.228923 9.254533 3.729602 4.819513 8.482127 22 C 7.971734 10.079777 4.867796 3.501345 9.180871 23 C 7.830735 10.036696 5.070826 2.586423 9.011678 24 C 6.910976 9.155688 4.228668 3.501574 8.108615 25 C 6.047358 8.245404 2.849237 4.820629 7.316312 26 C 3.621390 4.165714 4.409969 11.310403 4.258634 27 C 4.000808 4.543344 5.167450 11.524434 4.470044 28 C 4.963137 4.962411 6.510137 12.848772 5.124653 29 C 5.550532 5.068372 7.178636 13.908674 5.572959 30 C 5.280207 4.722980 6.658394 13.740035 5.398858 31 C 4.366510 4.258743 5.336328 12.503069 4.762007 32 H 2.094528 2.144695 6.882982 10.891796 1.077439 33 H 3.224364 2.146997 6.088933 12.467845 3.140531 34 H 3.497288 5.417256 1.961383 8.143442 4.744543 35 H 5.063419 5.866768 3.314894 10.914416 6.005935 36 H 7.351013 8.954518 3.340553 7.705684 8.581936 37 H 7.624715 9.511801 4.075892 5.620153 8.857866 38 H 8.841306 10.899445 5.825718 3.483152 10.018284 39 H 7.088735 9.347386 4.861799 3.484094 8.221043 40 H 5.505110 7.690770 2.492030 5.632001 6.768403 41 H 3.954521 4.918831 4.919459 10.749414 4.542472 42 H 6.461898 5.754200 8.247110 14.916528 6.338748 43 H 6.035469 5.191763 7.413521 14.629843 6.057336 44 H 3.283753 3.899736 3.763654 10.633795 4.107080 45 H 2.618408 4.195358 2.695679 8.930919 3.814468 46 H 5.622658 7.074695 2.924632 9.531937 6.711129 47 H 6.651965 7.841417 3.442836 10.486314 7.718241 48 H 5.879937 6.795549 4.132810 11.228149 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439230 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866798 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892106 2.503812 1.499648 2.477763 17 C 7.054213 4.644506 4.772235 3.903890 4.682943 18 C 6.703046 4.263525 4.238405 3.656516 4.326016 19 C 10.730369 8.835977 8.881197 8.881431 9.192110 20 C 7.544421 5.242694 5.249835 4.912717 5.438187 21 C 8.531335 6.309980 6.508875 6.131033 6.725135 22 C 9.485436 7.381138 7.567852 7.321310 7.829415 23 C 9.563984 7.548641 7.585054 7.508320 7.869308 24 C 8.698346 6.686803 6.541423 6.558242 6.809032 25 C 7.652550 5.486634 5.287231 5.200077 5.508838 26 C 3.289610 2.527682 1.516853 2.516189 3.004266 27 C 4.022635 3.635847 2.525830 3.555053 3.567990 28 C 4.603153 4.771014 3.793503 4.696192 4.572103 29 C 4.614856 5.106160 4.334260 5.072568 5.081132 30 C 3.982043 4.384019 3.832055 4.406791 4.702407 31 C 3.266228 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118999 6.635860 7.563653 33 H 1.077243 2.824373 3.702326 4.709071 5.898117 34 H 4.704601 2.636450 1.919521 2.479561 3.009414 35 H 4.634451 2.753588 2.157481 1.089609 2.153866 36 H 7.918836 5.584706 5.821980 4.936895 5.688619 37 H 8.707579 6.489482 6.815477 6.306814 7.009140 38 H 10.311753 8.253913 8.534813 8.253651 8.805292 39 H 9.001733 7.131043 6.870041 7.025357 7.144819 40 H 7.110054 4.979921 4.552445 4.566401 4.737545 41 H 4.531168 3.894719 2.722396 3.780375 3.654315 42 H 5.438242 6.153163 5.413612 6.115854 6.037384 43 H 4.437426 5.042187 4.676268 5.095382 5.453635 44 H 2.639264 1.086292 2.183255 2.663881 4.134560 45 H 3.272458 1.087350 2.157229 2.846446 4.213096 46 H 6.183618 4.175021 2.772078 2.157864 1.088362 47 H 6.752546 4.686168 3.498513 2.163464 1.088353 48 H 5.818356 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828126 7.187929 6.530310 10.534409 7.363121 28 C 6.071581 8.466920 7.874916 11.877288 8.739319 29 C 6.522916 8.911641 8.507864 12.898898 9.517923 30 C 5.829157 8.135073 7.910538 12.682329 9.047121 31 C 4.500094 6.782017 6.560217 11.426459 7.714716 32 H 7.059177 8.501265 7.732616 10.104541 8.038555 33 H 5.474158 7.182699 7.017664 11.440451 8.010810 34 H 2.470417 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718493 2.721969 4.570564 2.155806 38 H 6.851479 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756308 4.032634 2.677026 4.580286 2.144395 41 H 4.847974 7.102667 6.268737 9.801493 6.920573 42 H 7.580110 9.971402 9.579872 13.921216 10.586377 43 H 6.474588 8.684631 8.601611 13.555105 9.809007 44 H 3.044633 4.662568 4.599624 9.535456 5.744049 45 H 2.631740 3.929820 3.455192 7.854368 4.314537 46 H 2.745161 4.782413 4.140491 8.473122 5.014409 47 H 2.699094 4.526510 4.395800 9.382197 5.560860 48 H 3.427876 5.713620 5.374978 10.150551 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015544 9.053891 8.999618 7.885103 6.674500 27 C 8.706676 9.619019 9.369449 8.139123 7.046833 28 C 10.083663 11.000504 10.732998 9.484328 8.412923 29 C 10.820410 11.834005 11.694284 10.505170 9.356470 30 C 10.279629 11.387081 11.407706 10.316563 9.085724 31 C 8.923640 10.050479 10.126522 9.085019 7.826037 32 H 8.965786 9.529467 9.243787 8.345752 7.704938 33 H 8.978242 10.028581 10.214774 9.380426 8.252670 34 H 5.149295 6.027668 5.844189 4.703435 3.517947 35 H 6.802469 8.064203 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267314 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286460 9.087142 8.705439 7.418694 6.423829 42 H 11.894971 12.899905 12.734418 11.525897 10.396911 43 H 10.990497 12.148161 12.253553 11.212372 9.951697 44 H 6.707981 7.877726 8.206686 7.445564 6.197731 45 H 5.310473 6.356001 6.568156 5.796720 4.630946 46 H 6.362745 7.338472 7.212629 6.061716 4.842011 47 H 6.749220 7.894666 8.044717 7.085100 5.784524 48 H 7.780706 8.868333 8.852751 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138770 5.137792 5.713084 6.259869 6.255427 33 H 3.393749 4.307282 4.736909 4.448301 3.557853 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256609 9.528867 9.938508 9.113509 37 H 8.326241 9.154258 10.513614 11.135747 10.472767 38 H 10.034512 10.646469 12.028862 12.830303 12.335239 39 H 8.101110 8.172872 9.469763 10.584743 10.536180 40 H 5.845693 6.097742 7.445945 8.444772 8.270236 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197625 5.176190 5.236969 4.263412 45 H 3.443760 4.433340 5.668857 6.124760 5.451769 46 H 3.360040 3.611738 4.716629 5.485256 5.324346 47 H 3.995957 4.611078 5.522623 5.912997 5.448142 48 H 2.664145 3.038887 3.795297 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717783 0.000000 33 H 2.931924 4.152748 0.000000 34 H 4.416209 5.388147 5.246151 0.000000 35 H 2.804244 7.004632 4.399277 3.488797 0.000000 36 H 7.763650 9.348673 8.016785 5.250612 5.199771 37 H 9.098690 9.414596 9.050809 5.696842 6.828819 38 H 10.984090 10.350778 10.832965 7.057675 8.936628 39 H 9.377393 8.350037 9.752904 4.963965 8.038071 40 H 7.067305 7.169700 7.724727 2.691090 5.585015 41 H 3.358320 5.064713 5.006556 3.154337 4.414026 42 H 3.376735 6.943471 5.222068 6.904324 5.947149 43 H 2.129379 6.934159 3.784976 6.532446 4.530451 44 H 2.971933 5.153366 2.541345 3.533715 2.451208 45 H 4.131001 4.682228 3.705238 2.395417 3.255547 46 H 4.353273 7.438485 6.391885 2.552957 3.054030 47 H 4.500951 8.579713 6.691626 3.837350 2.508586 48 H 3.199570 7.595345 5.774853 3.652639 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844817 10.138290 7.348471 5.422742 42 H 10.993712 12.213751 13.900976 11.566757 9.466290 43 H 9.610308 11.099069 13.062640 11.485743 9.182454 44 H 5.522585 6.719456 8.685155 7.983171 5.777236 45 H 4.826445 5.503087 7.206581 6.318532 4.272285 46 H 5.800032 6.802173 8.358536 6.287303 3.970807 47 H 5.429684 6.936642 8.818340 7.499714 5.133044 48 H 6.718209 8.072416 9.857027 7.990507 5.625106 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246434 4.715533 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371524 6.436923 6.187925 4.651633 4.331888 47 H 4.720230 6.816440 6.074742 4.766738 4.906384 48 H 3.315817 5.104008 4.705293 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6466550526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068030363 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000026 0.000007 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 31. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000107 0.000005699 0.000002176 2 9 0.000002882 0.000004322 0.000002008 3 9 -0.000002737 -0.000002416 -0.000001288 4 8 -0.000001118 -0.000001304 -0.000000598 5 7 0.000004919 -0.000001143 0.000000057 6 7 0.000004695 -0.000003779 -0.000000929 7 7 0.000007245 -0.000003031 -0.000000238 8 7 -0.000001518 0.000001279 0.000000344 9 7 -0.000003678 -0.000007415 -0.000003340 10 6 0.000006230 -0.000004894 -0.000001000 11 6 0.000006384 -0.000000843 0.000000403 12 6 0.000003104 0.000000474 0.000000598 13 6 0.000000371 0.000000722 0.000000288 14 6 -0.000001161 0.000003212 0.000001150 15 6 -0.000004056 0.000003404 0.000000851 16 6 -0.000000899 0.000003085 0.000001112 17 6 -0.000000280 0.000003998 0.000001488 18 6 -0.000001062 0.000001722 0.000000506 19 6 -0.000003185 -0.000005931 -0.000002662 20 6 -0.000001633 -0.000000226 -0.000000273 21 6 -0.000000867 -0.000000055 -0.000000107 22 6 -0.000001348 -0.000001879 -0.000000938 23 6 -0.000002700 -0.000003968 -0.000001885 24 6 -0.000003467 -0.000004219 -0.000002008 25 6 -0.000002855 -0.000002379 -0.000001261 26 6 0.000000181 0.000000889 0.000000350 27 6 -0.000001227 -0.000000874 -0.000000515 28 6 -0.000001376 -0.000000759 -0.000000366 29 6 -0.000000058 0.000001051 0.000000346 30 6 0.000001396 0.000002745 0.000001182 31 6 0.000001410 0.000002645 0.000001206 32 1 0.000006604 -0.000006677 -0.000001798 33 1 0.000006860 0.000000873 0.000001198 34 1 -0.000001306 -0.000001176 -0.000000624 35 1 -0.000000146 0.000004771 0.000001822 36 1 0.000000129 0.000004865 0.000001908 37 1 0.000000151 0.000001577 0.000000634 38 1 -0.000000795 -0.000001705 -0.000000741 39 1 -0.000004439 -0.000005836 -0.000002801 40 1 -0.000003514 -0.000002525 -0.000001392 41 1 -0.000002320 -0.000002244 -0.000001174 42 1 -0.000000190 0.000001055 0.000000390 43 1 0.000002419 0.000004161 0.000001907 44 1 0.000004003 0.000002335 0.000001373 45 1 0.000003145 0.000000092 0.000000422 46 1 -0.000005058 0.000001765 0.000000067 47 1 -0.000005000 0.000005033 0.000001326 48 1 -0.000004244 0.000003503 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007415 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000037 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= 1.27D-11 DEPred=-1.27D-11 R=-1.00D+00 Trust test=-1.00D+00 RLast= 9.86D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-2.72355204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-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 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 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1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -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 0.000025 0.000004 NO Predicted change in Energy=-1.290929D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103179 6.706955 2 9 0 -1.697961 11.030861 3.033329 3 9 0 2.321138 9.169685 -0.074246 4 8 0 1.177308 8.315289 4.492332 5 7 0 1.079653 11.286657 4.980767 6 7 0 2.365462 11.070301 5.325472 7 7 0 2.158573 13.025059 4.211882 8 7 0 -0.480508 7.326296 6.511772 9 7 0 3.577042 4.015034 12.028611 10 6 0 2.968311 12.140077 4.844085 11 6 0 0.977252 12.448361 4.315590 12 6 0 0.046926 10.313789 5.240858 13 6 0 0.063486 9.133600 4.239503 14 6 0 -1.258130 8.319256 4.395879 15 6 0 -1.262510 7.089583 3.487087 16 6 0 -1.427899 7.895374 5.824320 17 6 0 -2.170529 7.374855 8.072288 18 6 0 -0.877205 7.027838 7.795474 19 6 0 2.820723 4.525172 11.313085 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209372 6.270739 10.078594 22 6 0 0.686363 5.659839 10.934077 23 6 0 1.889803 5.153214 10.432567 24 6 0 2.181362 5.264848 9.070392 25 6 0 1.275701 5.875490 8.223220 26 6 0 0.192757 9.629652 2.811895 27 6 0 1.221332 9.171603 1.995006 28 6 0 1.317701 9.627946 0.693628 29 6 0 0.424065 10.533403 0.153386 30 6 0 -0.604296 11.000371 0.960192 31 6 0 -0.697937 10.542416 2.259049 32 1 0 4.029008 12.289426 4.960234 33 1 0 0.037479 12.824274 3.946848 34 1 0 0.991858 7.854053 5.328282 35 1 0 -2.085132 8.975081 4.125310 36 1 0 -2.727360 7.232224 8.982016 37 1 0 -1.127577 6.672524 10.482512 38 1 0 0.464486 5.577944 11.988016 39 1 0 3.110669 4.872314 8.683991 40 1 0 1.494897 5.956690 7.169179 41 1 0 1.937670 8.464714 2.381690 42 1 0 0.534554 10.864849 -0.868145 43 1 0 -1.328837 11.713595 0.596352 44 1 0 -0.907544 10.831507 5.209459 45 1 0 0.199160 9.921019 6.243299 46 1 0 -0.412092 6.452167 3.721656 47 1 0 -2.178042 6.518121 3.627601 48 1 0 -1.197676 7.387412 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647053 4.215471 4.784556 0.000000 5 N 5.382611 3.401923 5.619253 3.012828 0.000000 6 N 6.201989 4.665499 5.724619 3.113828 1.348680 7 N 7.487699 4.498740 5.767255 4.819073 2.185702 8 N 2.551101 5.225473 7.390734 2.793672 4.523554 9 N 9.328373 12.568317 13.214647 9.002579 10.430032 10 C 7.364393 5.126723 5.782045 4.237974 2.077026 11 C 6.297015 3.287896 5.641489 4.141684 1.342573 12 C 3.966846 2.903792 5.893331 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789335 2.437351 3.822668 15 C 3.752969 3.991139 5.463740 2.909568 5.033114 16 C 1.731166 4.206405 7.104381 2.955947 4.301186 17 C 1.711870 6.243462 9.474308 4.990844 5.951755 18 C 2.538386 6.275018 8.760674 4.097475 5.467121 19 C 8.171588 11.458484 12.308225 7.974238 9.425882 20 C 3.975442 7.546952 9.488474 4.771024 6.242609 21 C 4.688197 8.631942 10.857603 6.108141 7.266971 22 C 6.059623 9.846557 11.669391 6.984878 8.201077 23 C 6.749036 10.107794 11.256608 6.767035 8.246065 24 C 6.283987 9.205552 9.944431 5.592133 7.362131 25 C 4.971896 7.896549 8.988471 4.458905 6.311313 26 C 5.204111 2.363733 3.615437 2.349630 2.869887 27 C 6.352221 3.613478 2.343370 2.640426 3.661733 28 C 7.503057 4.066521 1.344068 4.021558 4.602993 29 C 7.740922 3.611721 2.347430 4.930908 4.929583 30 C 6.833825 2.344127 3.602726 4.781191 4.368371 31 C 5.531205 1.355778 4.055056 3.669359 3.334886 32 H 8.283883 6.172125 6.164057 4.913745 3.115231 33 H 6.208939 2.657555 5.894092 4.682703 2.125883 34 H 4.138781 4.753320 5.717096 0.972596 3.451267 35 H 2.844879 2.359779 6.090104 3.348664 4.011366 36 H 2.442369 7.132754 10.547842 6.047869 6.851406 37 H 4.410472 8.649322 11.383084 6.625212 7.512077 38 H 6.753044 10.704994 12.721869 8.011645 9.059215 39 H 7.106786 9.642645 9.787619 5.758643 7.680019 40 H 4.915174 7.283324 7.967008 3.581810 5.776688 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889382 43 H 7.269887 2.557584 4.499277 5.745251 5.020577 44 H 3.696819 2.323799 6.411207 3.345479 2.051442 45 H 3.624963 3.890337 6.706614 2.569247 2.057723 46 H 4.223792 4.805382 5.409652 2.567364 5.213728 47 H 3.538332 4.576949 6.401335 3.903325 5.931489 48 H 4.648430 3.724854 4.678742 3.271833 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688059 0.000000 9 N 9.806977 12.012238 7.606818 0.000000 10 C 1.318931 1.355931 6.152075 10.862978 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587314 3.289153 9.910077 3.468032 13 C 3.198318 4.419684 2.953894 9.960673 4.224031 14 C 4.643578 5.818272 2.463265 10.008188 5.715100 15 C 5.691042 6.889050 3.133094 10.287456 6.726721 16 C 4.971780 6.463466 1.301534 8.865647 6.189105 17 C 6.463478 8.097448 2.300813 7.744383 7.715978 18 C 5.740846 7.617396 1.376349 6.843739 7.045117 19 C 8.882426 11.095657 6.465062 1.159412 9.992823 20 C 6.220475 8.289005 2.455742 5.377784 7.515804 21 C 7.228951 9.254529 3.729602 4.819513 8.482151 22 C 7.971758 10.079770 4.867797 3.501345 9.180892 23 C 7.830747 10.036688 5.070827 2.586423 9.011690 24 C 6.910977 9.155682 4.228670 3.501574 8.108621 25 C 6.047362 8.245401 2.849239 4.820629 7.316320 26 C 3.621352 4.165715 4.409969 11.310401 4.258607 27 C 4.000762 4.543356 5.167456 11.524444 4.470014 28 C 4.963081 4.962414 6.510143 12.848784 5.124609 29 C 5.550474 5.068358 7.178639 13.908680 5.572903 30 C 5.280154 4.722954 6.658393 13.740030 5.398803 31 C 4.366467 4.258723 5.336325 12.503060 4.761965 32 H 2.094528 2.144695 6.882998 10.891823 1.077439 33 H 3.224365 2.146996 6.088917 12.467803 3.140531 34 H 3.497292 5.417276 1.961387 8.143442 4.744557 35 H 5.063411 5.866757 3.314893 10.914415 6.005924 36 H 7.351053 8.954521 3.340553 7.705682 8.581967 37 H 7.624751 9.511797 4.075891 5.620153 8.857894 38 H 8.841335 10.899436 5.825718 3.483151 10.018307 39 H 7.088725 9.347379 4.861801 3.484095 8.221041 40 H 5.505103 7.690768 2.492032 5.632002 6.768404 41 H 3.954484 4.918856 4.919467 10.749432 4.542456 42 H 6.461836 5.754183 8.247114 14.916535 6.338687 43 H 6.035416 5.191726 7.413518 14.629834 6.057277 44 H 3.283756 3.899731 3.763627 10.633751 4.107080 45 H 2.618420 4.195356 2.695666 8.930878 3.814475 46 H 5.622651 7.074712 2.924642 9.531963 6.711132 47 H 6.651958 7.841419 3.442849 10.486344 7.718236 48 H 5.879913 6.795553 4.132816 11.228168 6.761119 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866809 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503813 1.499648 2.477763 17 C 7.054203 4.644506 4.772238 3.903890 4.682942 18 C 6.703035 4.263514 4.238403 3.656516 4.326022 19 C 10.730343 8.835948 8.881190 8.881434 9.192129 20 C 7.544404 5.242675 5.249831 4.912718 5.438198 21 C 8.531313 6.309962 6.508872 6.131033 6.725144 22 C 9.485411 7.381115 7.567848 7.321311 7.829427 23 C 9.563960 7.548614 7.585048 7.508323 7.869326 24 C 8.698327 6.686774 6.541417 6.558246 6.809053 25 C 7.652535 5.486608 5.287226 5.200081 5.508856 26 C 3.289627 2.527681 1.516853 2.516190 3.004270 27 C 4.022664 3.635846 2.525830 3.555055 3.567995 28 C 4.603178 4.771012 3.793503 4.696194 4.572111 29 C 4.614869 5.106157 4.334260 5.072570 5.081141 30 C 3.982042 4.384015 3.832055 4.406792 4.702415 31 C 3.266227 3.081928 2.546905 3.134054 3.707948 32 H 3.123147 4.454085 5.118990 6.635855 7.563643 33 H 1.077243 2.824373 3.702350 4.709078 5.898138 34 H 4.704618 2.636445 1.919520 2.479564 3.009417 35 H 4.634444 2.753590 2.157482 1.089609 2.153866 36 H 7.918823 5.584708 5.821982 4.936895 5.688617 37 H 8.707556 6.489469 6.815475 6.306812 7.009145 38 H 10.311726 8.253891 8.534808 8.253651 8.805303 39 H 9.001716 7.131012 6.870033 7.025363 7.144843 40 H 7.110044 4.979895 4.552439 4.566407 4.737567 41 H 4.531204 3.894718 2.722396 3.780377 3.654318 42 H 5.438253 6.153159 5.413612 6.115857 6.037394 43 H 4.437415 5.042184 4.676268 5.095384 5.453644 44 H 2.639257 1.086292 2.183255 2.663874 4.134556 45 H 3.272453 1.087350 2.157229 2.846454 4.213100 46 H 6.183638 4.175021 2.772079 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818369 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427011 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734838 27 C 4.828129 7.187934 6.530315 10.534419 7.363128 28 C 6.071584 8.466924 7.874922 11.877300 8.739327 29 C 6.522918 8.911641 8.507866 12.898903 9.517925 30 C 5.829157 8.135070 7.910536 12.682325 9.047118 31 C 4.500093 6.782014 6.560213 11.426450 7.714710 32 H 7.059190 8.501303 7.732647 10.104569 8.038587 33 H 5.474147 7.182668 7.017637 11.440410 8.010778 34 H 2.470422 4.214249 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667716 3.397224 40 H 3.756311 4.032635 2.677027 4.580286 2.144395 41 H 4.847979 7.102675 6.268747 9.801509 6.920585 42 H 7.580112 9.971403 9.579875 13.921223 10.586381 43 H 6.474587 8.684626 8.601607 13.555096 9.809001 44 H 3.044618 4.662549 4.599596 9.535412 5.744014 45 H 2.631748 3.929832 3.455185 7.854330 4.314515 46 H 2.745161 4.782411 4.140497 8.473146 5.014422 47 H 2.699095 4.526510 4.395810 9.382226 5.560878 48 H 3.427877 5.713619 5.374983 10.150569 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999617 7.885103 6.674500 27 C 8.706683 9.619027 9.369458 8.139133 7.046842 28 C 10.083669 11.000512 10.733008 9.484341 8.412934 29 C 10.820411 11.834007 11.694288 10.505177 9.356477 30 C 10.279623 11.387075 11.407702 10.316562 9.085724 31 C 8.923632 10.050470 10.126515 9.085014 7.826033 32 H 8.965828 9.529507 9.243817 8.345771 7.704957 33 H 8.978199 10.028536 10.214735 9.380397 8.252645 34 H 5.149301 6.027673 5.844190 4.703434 3.517946 35 H 6.802465 8.064200 8.377844 7.511500 6.139669 36 H 2.909845 4.235143 5.267312 5.289038 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087157 8.705455 7.418710 6.423843 42 H 11.894972 12.899908 12.734425 11.525906 10.396919 43 H 10.990486 12.148150 12.253545 11.212367 9.951694 44 H 6.707945 7.877686 8.206645 7.445524 6.197695 45 H 5.310455 6.355975 6.568121 5.796681 4.630911 46 H 6.362756 7.338488 7.212650 6.061741 4.842033 47 H 6.749234 7.894685 8.044743 7.085130 5.784551 48 H 7.780714 8.868344 8.852767 7.736745 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138733 5.137747 5.713019 6.259794 6.255358 33 H 3.393794 4.307342 4.736974 4.448358 3.557894 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234994 8.256613 9.528871 9.938509 9.113506 37 H 8.326239 9.154263 10.513618 11.135745 10.472758 38 H 10.034509 10.646476 12.028870 12.830303 12.335231 39 H 8.101110 8.172882 9.469777 10.584752 10.536181 40 H 5.845694 6.097751 7.445958 8.444781 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197630 5.176196 5.236976 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360048 3.611749 4.716643 5.485271 5.324358 47 H 3.995959 4.611082 5.522629 5.913004 5.448148 48 H 2.664147 3.038889 3.795303 4.214924 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717732 0.000000 33 H 2.931958 4.152748 0.000000 34 H 4.416209 5.388161 5.246170 0.000000 35 H 2.804243 7.004619 4.399274 3.488799 0.000000 36 H 7.763646 9.348718 8.016749 5.250621 5.199769 37 H 9.098681 9.414644 9.050761 5.696850 6.828814 38 H 10.984080 10.350823 10.832913 7.057680 8.936624 39 H 9.377389 8.350046 9.752880 4.963961 8.038073 40 H 7.067304 7.169708 7.724713 2.691084 5.585019 41 H 3.358320 5.064682 5.006616 3.154341 4.414026 42 H 3.376735 6.943388 5.222125 6.904327 5.947148 43 H 2.129379 6.934086 3.785004 6.532446 4.530450 44 H 2.971939 5.153367 2.541333 3.533706 2.451205 45 H 4.131000 4.682237 3.705228 2.395408 3.255559 46 H 4.353282 7.438484 6.391915 2.552960 3.054030 47 H 4.500955 8.579705 6.691637 3.837355 2.508585 48 H 3.199579 7.595320 5.774885 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844829 10.138304 7.348487 5.422756 42 H 10.993712 12.213750 13.900977 11.566769 9.466301 43 H 9.610302 11.099057 13.062627 11.485741 9.182455 44 H 5.522567 6.719423 8.685116 7.983131 5.777202 45 H 4.826459 5.503079 7.206558 6.318488 4.272247 46 H 5.800029 6.802180 8.358550 6.287332 3.970833 47 H 5.429682 6.936650 8.818357 7.499748 5.133075 48 H 6.718208 8.072419 9.857037 7.990529 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715540 0.000000 45 H 4.478310 7.181639 6.118506 1.767090 0.000000 46 H 3.371533 6.436939 6.187937 4.651628 4.331887 47 H 4.720234 6.816447 6.074748 4.766732 4.906392 48 H 3.315814 5.104019 4.705306 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704137 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 3134.6471456050 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072935787 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000027 -0.000007 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1878. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 3401 3325. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3436. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000124 0.000005674 0.000002247 2 9 0.000002902 0.000004265 0.000002020 3 9 -0.000002767 -0.000002415 -0.000001236 4 8 -0.000001018 -0.000001373 -0.000000709 5 7 0.000004527 -0.000001460 0.000000157 6 7 0.000004521 -0.000003615 -0.000000829 7 7 0.000007613 -0.000003129 -0.000000334 8 7 -0.000001384 0.000001248 0.000000276 9 7 -0.000003591 -0.000007504 -0.000003290 10 6 0.000006222 -0.000004531 -0.000001121 11 6 0.000006518 -0.000000995 0.000000442 12 6 0.000003180 0.000000682 0.000000621 13 6 0.000000133 0.000000822 0.000000394 14 6 -0.000001099 0.000003140 0.000001018 15 6 -0.000004040 0.000003370 0.000000774 16 6 -0.000000910 0.000003262 0.000001113 17 6 -0.000000244 0.000004069 0.000001562 18 6 -0.000001146 0.000001699 0.000000547 19 6 -0.000003283 -0.000005835 -0.000002716 20 6 -0.000001624 -0.000000258 -0.000000319 21 6 -0.000000867 -0.000000021 -0.000000118 22 6 -0.000001395 -0.000001894 -0.000000859 23 6 -0.000002640 -0.000004014 -0.000001824 24 6 -0.000003422 -0.000004216 -0.000002051 25 6 -0.000002973 -0.000002336 -0.000001271 26 6 0.000000124 0.000000816 0.000000370 27 6 -0.000001299 -0.000000842 -0.000000474 28 6 -0.000001340 -0.000000705 -0.000000564 29 6 -0.000000073 0.000000992 0.000000446 30 6 0.000001350 0.000002733 0.000001257 31 6 0.000001473 0.000002617 0.000001153 32 1 0.000006552 -0.000006722 -0.000001768 33 1 0.000006825 0.000000911 0.000001151 34 1 -0.000001357 -0.000001188 -0.000000614 35 1 -0.000000088 0.000004755 0.000001821 36 1 0.000000122 0.000004841 0.000001860 37 1 0.000000165 0.000001558 0.000000613 38 1 -0.000000783 -0.000001708 -0.000000776 39 1 -0.000004442 -0.000005848 -0.000002794 40 1 -0.000003523 -0.000002521 -0.000001415 41 1 -0.000002270 -0.000002290 -0.000001125 42 1 -0.000000180 0.000001050 0.000000388 43 1 0.000002424 0.000004160 0.000001896 44 1 0.000004148 0.000002368 0.000001433 45 1 0.000003122 0.000000055 0.000000394 46 1 -0.000005051 0.000001770 0.000000064 47 1 -0.000005001 0.000005058 0.000001347 48 1 -0.000004238 0.000003506 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007613 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000041 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= 9.09D-13 DEPred=-1.29D-11 R=-7.05D-02 Trust test=-7.05D-02 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-3.23999147D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002616 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 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2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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=-1.480236D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902581 8.103201 6.706968 2 9 0 -1.697976 11.030853 3.033308 3 9 0 2.321145 9.169672 -0.074235 4 8 0 1.177309 8.315316 4.492347 5 7 0 1.079643 11.286673 4.980771 6 7 0 2.365439 11.070330 5.325532 7 7 0 2.158591 13.025052 4.211872 8 7 0 -0.480506 7.326303 6.511776 9 7 0 3.577043 4.014995 12.028586 10 6 0 2.968306 12.140091 4.844134 11 6 0 0.977266 12.448357 4.315553 12 6 0 0.046908 10.313812 5.240853 13 6 0 0.063480 9.133616 4.239507 14 6 0 -1.258130 8.319263 4.395884 15 6 0 -1.262500 7.089586 3.487098 16 6 0 -1.427897 7.895386 5.824327 17 6 0 -2.170521 7.374873 8.072299 18 6 0 -0.877201 7.027848 7.795479 19 6 0 2.820725 4.525143 11.313065 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209363 6.270737 10.078594 22 6 0 0.686371 5.659828 10.934072 23 6 0 1.889806 5.153195 10.432554 24 6 0 2.181359 5.264832 9.070378 25 6 0 1.275699 5.875483 8.223213 26 6 0 0.192753 9.629655 2.811895 27 6 0 1.221333 9.171605 1.995014 28 6 0 1.317703 9.627934 0.693631 29 6 0 0.424061 10.533378 0.153377 30 6 0 -0.604305 11.000348 0.960174 31 6 0 -0.697947 10.542407 2.259036 32 1 0 4.028998 12.289444 4.960319 33 1 0 0.037507 12.824257 3.946765 34 1 0 0.991855 7.854077 5.328295 35 1 0 -2.085136 8.975082 4.125311 36 1 0 -2.727349 7.232245 8.982028 37 1 0 -1.127564 6.672527 10.482518 38 1 0 0.464498 5.577930 11.988011 39 1 0 3.110661 4.872293 8.683972 40 1 0 1.494890 5.956685 7.169170 41 1 0 1.937675 8.464725 2.381708 42 1 0 0.534551 10.864814 -0.868158 43 1 0 -1.328851 11.713562 0.596324 44 1 0 -0.907561 10.831533 5.209435 45 1 0 0.199125 9.921050 6.243299 46 1 0 -0.412076 6.452179 3.721669 47 1 0 -2.178027 6.518116 3.627616 48 1 0 -1.197670 7.387411 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647046 4.215471 4.784554 0.000000 5 N 5.382598 3.401944 5.619262 3.012816 0.000000 6 N 6.201956 4.665533 5.724679 3.113832 1.348680 7 N 7.487695 4.498772 5.767243 4.819044 2.185702 8 N 2.551101 5.225482 7.390724 2.793670 4.523558 9 N 9.328374 12.568338 13.214622 9.002576 10.430053 10 C 7.364370 5.126762 5.782090 4.237962 2.077026 11 C 6.297020 3.287916 5.641456 4.141654 1.342573 12 C 3.966835 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822669 15 C 3.752978 3.991134 5.463732 2.909571 5.033114 16 C 1.731166 4.206410 7.104376 2.955945 4.301183 17 C 1.711870 6.243470 9.474301 4.990837 5.951747 18 C 2.538386 6.275029 8.760664 4.097470 5.467121 19 C 8.171588 11.458504 12.308203 7.974236 9.425902 20 C 3.975442 7.546966 9.488460 4.771020 6.242616 21 C 4.688199 8.631960 10.857589 6.108136 7.266977 22 C 6.059624 9.846578 11.669375 6.984873 8.201088 23 C 6.749036 10.107813 11.256588 6.767032 8.246082 24 C 6.283986 9.205567 9.944409 5.592132 7.362149 25 C 4.971895 7.896562 8.988453 4.458904 6.311327 26 C 5.204109 2.363733 3.615437 2.349629 2.869896 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021557 4.603005 29 C 7.740922 3.611721 2.347430 4.930907 4.929602 30 C 6.833826 2.344127 3.602726 4.781191 4.368393 31 C 5.531206 1.355778 4.055056 3.669358 3.334906 32 H 8.283852 6.172168 6.164128 4.913738 3.115231 33 H 6.208962 2.657556 5.894017 4.682665 2.125883 34 H 4.138772 4.753321 5.717091 0.972596 3.451260 35 H 2.844881 2.359780 6.090105 3.348664 4.011371 36 H 2.442369 7.132763 10.547835 6.047862 6.851397 37 H 4.410475 8.649341 11.383073 6.625205 7.512079 38 H 6.753046 10.705016 12.721853 8.011639 9.059226 39 H 7.106785 9.642658 9.787594 5.758644 7.680040 40 H 4.915171 7.283332 7.966988 3.581813 5.776703 41 H 6.501281 4.497505 2.583729 2.248394 3.931252 42 H 8.764868 4.498131 2.587612 5.970602 5.889402 43 H 7.269890 2.557583 4.499277 5.745250 5.020602 44 H 3.696824 2.323793 6.411201 3.345480 2.051443 45 H 3.624934 3.890334 6.706622 2.569252 2.057721 46 H 4.223802 4.805376 5.409636 2.567366 5.213722 47 H 3.538344 4.576947 6.401328 3.903327 5.931490 48 H 4.648437 3.724846 4.678737 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688059 0.000000 9 N 9.806970 12.012250 7.606816 0.000000 10 C 1.318931 1.355931 6.152064 10.862969 0.000000 11 C 2.201372 1.318656 5.760550 11.720550 2.082946 12 C 2.440303 3.587315 3.289168 9.910109 3.468032 13 C 3.198333 4.419675 2.953897 9.960680 4.224036 14 C 4.643584 5.818272 2.463264 10.008184 5.715104 15 C 5.691055 6.889043 3.133085 10.287434 6.726728 16 C 4.971767 6.463465 1.301534 8.865646 6.189095 17 C 6.463441 8.097445 2.300813 7.744384 7.715950 18 C 5.740820 7.617396 1.376349 6.843739 7.045096 19 C 8.882416 11.095667 6.465061 1.159412 9.992812 20 C 6.220453 8.289008 2.455742 5.377784 7.515785 21 C 7.228921 9.254534 3.729602 4.819513 8.482126 22 C 7.971733 10.079778 4.867796 3.501345 9.180870 23 C 7.830734 10.036696 5.070826 2.586423 9.011677 24 C 6.910974 9.155687 4.228668 3.501574 8.108613 25 C 6.047357 8.245404 2.849237 4.820629 7.316310 26 C 3.621392 4.165714 4.409969 11.310403 4.258636 27 C 4.000811 4.543343 5.167450 11.524433 4.470046 28 C 4.963141 4.962411 6.510136 12.848771 5.124656 29 C 5.550536 5.068374 7.178636 13.908673 5.572962 30 C 5.280211 4.722982 6.658394 13.740035 5.398862 31 C 4.366513 4.258744 5.336328 12.503069 4.762010 32 H 2.094528 2.144695 6.882981 10.891793 1.077439 33 H 3.224364 2.146997 6.088934 12.467848 3.140531 34 H 3.497288 5.417255 1.961383 8.143442 4.744542 35 H 5.063420 5.866768 3.314894 10.914416 6.005936 36 H 7.351010 8.954519 3.340553 7.705684 8.581934 37 H 7.624713 9.511802 4.075892 5.620153 8.857865 38 H 8.841305 10.899446 5.825718 3.483152 10.018283 39 H 7.088734 9.347385 4.861799 3.484094 8.221041 40 H 5.505109 7.690768 2.492029 5.632001 6.768401 41 H 3.954524 4.918830 4.919458 10.749413 4.542473 42 H 6.461902 5.754201 8.247110 14.916527 6.338752 43 H 6.035472 5.191766 7.413521 14.629843 6.057340 44 H 3.283752 3.899736 3.763656 10.633798 4.107080 45 H 2.618408 4.195358 2.695680 8.930921 3.814468 46 H 5.622659 7.074693 2.924632 9.531936 6.711129 47 H 6.651966 7.841416 3.442835 10.486312 7.718241 48 H 5.879938 6.795549 4.132810 11.228147 6.761137 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439229 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866798 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892106 2.503812 1.499648 2.477763 17 C 7.054214 4.644506 4.772235 3.903890 4.682943 18 C 6.703048 4.263526 4.238405 3.656516 4.326016 19 C 10.730370 8.835979 8.881197 8.881431 9.192109 20 C 7.544422 5.242696 5.249835 4.912717 5.438186 21 C 8.531337 6.309982 6.508876 6.131033 6.725134 22 C 9.485438 7.381140 7.567853 7.321310 7.829414 23 C 9.563985 7.548643 7.585054 7.508320 7.869307 24 C 8.698346 6.686804 6.541423 6.558241 6.809031 25 C 7.652550 5.486635 5.287231 5.200076 5.508836 26 C 3.289609 2.527683 1.516853 2.516189 3.004266 27 C 4.022633 3.635848 2.525830 3.555053 3.567989 28 C 4.603151 4.771015 3.793503 4.696192 4.572102 29 C 4.614855 5.106160 4.334260 5.072567 5.081131 30 C 3.982043 4.384019 3.832055 4.406791 4.702406 31 C 3.266228 3.081930 2.546905 3.134053 3.707941 32 H 3.123147 4.454084 5.119000 6.635861 7.563654 33 H 1.077243 2.824373 3.702324 4.709071 5.898115 34 H 4.704600 2.636450 1.919521 2.479561 3.009414 35 H 4.634452 2.753588 2.157481 1.089609 2.153866 36 H 7.918837 5.584707 5.821979 4.936895 5.688619 37 H 8.707581 6.489483 6.815477 6.306814 7.009140 38 H 10.311756 8.253915 8.534813 8.253651 8.805291 39 H 9.001733 7.131044 6.870041 7.025357 7.144818 40 H 7.110054 4.979921 4.552444 4.566400 4.737543 41 H 4.531166 3.894719 2.722396 3.780375 3.654315 42 H 5.438241 6.153163 5.413612 6.115854 6.037383 43 H 4.437427 5.042188 4.676268 5.095382 5.453635 44 H 2.639264 1.086292 2.183255 2.663881 4.134561 45 H 3.272459 1.087350 2.157229 2.846446 4.213096 46 H 6.183617 4.175021 2.772077 2.157864 1.088362 47 H 6.752546 4.686168 3.498513 2.163464 1.088353 48 H 5.818355 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828126 7.187929 6.530309 10.534408 7.363120 28 C 6.071581 8.466920 7.874916 11.877287 8.739319 29 C 6.522916 8.911641 8.507864 12.898897 9.517922 30 C 5.829157 8.135073 7.910538 12.682329 9.047122 31 C 4.500094 6.782018 6.560217 11.426459 7.714716 32 H 7.059176 8.501263 7.732614 10.104538 8.038553 33 H 5.474159 7.182701 7.017667 11.440453 8.010813 34 H 2.470416 4.214240 3.203595 7.088303 3.802830 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718493 2.721969 4.570563 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756308 4.032634 2.677026 4.580286 2.144395 41 H 4.847974 7.102667 6.268736 9.801491 6.920572 42 H 7.580110 9.971402 9.579872 13.921215 10.586376 43 H 6.474588 8.684631 8.601612 13.555106 9.809008 44 H 3.044635 4.662569 4.599626 9.535459 5.744051 45 H 2.631739 3.929819 3.455193 7.854370 4.314539 46 H 2.745161 4.782413 4.140491 8.473120 5.014408 47 H 2.699093 4.526510 4.395800 9.382196 5.560859 48 H 3.427876 5.713620 5.374978 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015544 9.053891 8.999618 7.885103 6.674499 27 C 8.706676 9.619019 9.369448 8.139122 7.046832 28 C 10.083662 11.000504 10.732997 9.484327 8.412922 29 C 10.820410 11.834005 11.694283 10.505169 9.356470 30 C 10.279630 11.387082 11.407706 10.316563 9.085724 31 C 8.923641 10.050480 10.126523 9.085019 7.826037 32 H 8.965784 9.529464 9.243785 8.345749 7.704935 33 H 8.978246 10.028585 10.214776 9.380427 8.252671 34 H 5.149294 6.027668 5.844188 4.703434 3.517947 35 H 6.802469 8.064204 8.377845 7.511499 6.139668 36 H 2.909847 4.235145 5.267314 5.289040 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286460 9.087141 8.705438 7.418693 6.423828 42 H 11.894971 12.899905 12.734418 11.525896 10.396910 43 H 10.990498 12.148162 12.253554 11.212372 9.951697 44 H 6.707984 7.877729 8.206689 7.445567 6.197734 45 H 5.310474 6.356003 6.568158 5.796723 4.630948 46 H 6.362744 7.338471 7.212627 6.061715 4.842010 47 H 6.749219 7.894664 8.044716 7.085099 5.784523 48 H 7.780705 8.868332 8.852750 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138772 5.137795 5.713089 6.259875 6.255432 33 H 3.393746 4.307278 4.736905 4.448297 3.557850 34 H 3.181747 3.591560 4.973214 5.854983 5.614911 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234992 8.256608 9.528867 9.938509 9.113510 37 H 8.326242 9.154258 10.513614 11.135747 10.472768 38 H 10.034512 10.646469 12.028862 12.830303 12.335240 39 H 8.101110 8.172870 9.469761 10.584742 10.536180 40 H 5.845692 6.097740 7.445944 8.444771 8.270235 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197625 5.176189 5.236968 4.263412 45 H 3.443760 4.433340 5.668858 6.124761 5.451769 46 H 3.360039 3.611737 4.716628 5.485255 5.324345 47 H 3.995957 4.611078 5.522623 5.912997 5.448141 48 H 2.664144 3.038887 3.795297 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717786 0.000000 33 H 2.931922 4.152748 0.000000 34 H 4.416208 5.388146 5.246150 0.000000 35 H 2.804244 7.004633 4.399278 3.488796 0.000000 36 H 7.763650 9.348670 8.016788 5.250612 5.199771 37 H 9.098692 9.414593 9.050814 5.696842 6.828820 38 H 10.984091 10.350775 10.832969 7.057674 8.936628 39 H 9.377392 8.350034 9.752904 4.963965 8.038070 40 H 7.067304 7.169697 7.724727 2.691089 5.585014 41 H 3.358320 5.064715 5.006552 3.154337 4.414026 42 H 3.376735 6.943477 5.222064 6.904324 5.947149 43 H 2.129379 6.934164 3.784975 6.532446 4.530451 44 H 2.971933 5.153366 2.541346 3.533716 2.451208 45 H 4.131001 4.682228 3.705239 2.395418 3.255546 46 H 4.353273 7.438485 6.391884 2.552957 3.054030 47 H 4.500951 8.579713 6.691626 3.837350 2.508587 48 H 3.199569 7.595346 5.774851 3.652640 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175921 8.844817 10.138289 7.348469 5.422741 42 H 10.993712 12.213752 13.900976 11.566756 9.466289 43 H 9.610308 11.099071 13.062642 11.485742 9.182453 44 H 5.522586 6.719459 8.685159 7.983173 5.777237 45 H 4.826444 5.503089 7.206583 6.318534 4.272286 46 H 5.800032 6.802173 8.358535 6.287302 3.970806 47 H 5.429684 6.936641 8.818338 7.499713 5.133043 48 H 6.718209 8.072416 9.857026 7.990506 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246433 4.715533 0.000000 45 H 4.478317 7.181644 6.118507 1.767090 0.000000 46 H 3.371523 6.436922 6.187925 4.651634 4.331888 47 H 4.720230 6.816439 6.074741 4.766739 4.906384 48 H 3.315817 5.104008 4.705292 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6466236118 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067715964 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000029 0.000008 -0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 3446 3298. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000005703 0.000002168 2 9 0.000002886 0.000004326 0.000002002 3 9 -0.000002729 -0.000002419 -0.000001296 4 8 -0.000001126 -0.000001294 -0.000000578 5 7 0.000004987 -0.000001029 0.000000004 6 7 0.000004755 -0.000003835 -0.000000895 7 7 0.000007144 -0.000003065 -0.000000225 8 7 -0.000001528 0.000001278 0.000000357 9 7 -0.000003687 -0.000007408 -0.000003346 10 6 0.000006221 -0.000004935 -0.000000993 11 6 0.000006336 -0.000000789 0.000000378 12 6 0.000003089 0.000000448 0.000000593 13 6 0.000000393 0.000000709 0.000000267 14 6 -0.000001169 0.000003211 0.000001160 15 6 -0.000004056 0.000003406 0.000000858 16 6 -0.000000904 0.000003072 0.000001112 17 6 -0.000000275 0.000003994 0.000001476 18 6 -0.000001047 0.000001720 0.000000505 19 6 -0.000003153 -0.000005954 -0.000002636 20 6 -0.000001638 -0.000000221 -0.000000263 21 6 -0.000000875 -0.000000050 -0.000000119 22 6 -0.000001370 -0.000001866 -0.000000937 23 6 -0.000002701 -0.000003964 -0.000001900 24 6 -0.000003463 -0.000004218 -0.000002030 25 6 -0.000002849 -0.000002383 -0.000001257 26 6 0.000000200 0.000000897 0.000000328 27 6 -0.000001223 -0.000000876 -0.000000513 28 6 -0.000001369 -0.000000782 -0.000000327 29 6 -0.000000065 0.000001065 0.000000332 30 6 0.000001388 0.000002754 0.000001178 31 6 0.000001399 0.000002649 0.000001217 32 1 0.000006628 -0.000006677 -0.000001793 33 1 0.000006886 0.000000855 0.000001213 34 1 -0.000001300 -0.000001177 -0.000000619 35 1 -0.000000151 0.000004772 0.000001823 36 1 0.000000127 0.000004867 0.000001917 37 1 0.000000153 0.000001577 0.000000635 38 1 -0.000000796 -0.000001705 -0.000000732 39 1 -0.000004440 -0.000005836 -0.000002799 40 1 -0.000003512 -0.000002526 -0.000001391 41 1 -0.000002333 -0.000002232 -0.000001183 42 1 -0.000000191 0.000001060 0.000000381 43 1 0.000002419 0.000004161 0.000001908 44 1 0.000003999 0.000002327 0.000001368 45 1 0.000003150 0.000000092 0.000000437 46 1 -0.000005060 0.000001765 0.000000067 47 1 -0.000005002 0.000005031 0.000001325 48 1 -0.000004245 0.000003503 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007408 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000190 RMS 0.000000048 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 1.09D-11 DEPred=-1.48D-11 R=-7.37D-01 Trust test=-7.37D-01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-3.99903997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837606D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002862 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 -0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 -0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 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0.00000 -0.00000 -0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 -0.00000 0.00000 -0.00000 -0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 -0.00000 0.00000 -0.00000 -0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 0.00000 0.00000 -3.14055 D94 0.00357 0.00000 0.00000 0.00000 0.00000 0.00357 D95 -0.00144 0.00000 0.00000 0.00000 0.00000 -0.00144 D96 -3.14051 -0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 -0.00000 0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 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0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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=-1.795808D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103177 6.706954 2 9 0 -1.697959 11.030862 3.033331 3 9 0 2.321138 9.169687 -0.074247 4 8 0 1.177309 8.315287 4.492331 5 7 0 1.079654 11.286656 4.980766 6 7 0 2.365465 11.070299 5.325466 7 7 0 2.158570 13.025060 4.211883 8 7 0 -0.480508 7.326295 6.511772 9 7 0 3.577041 4.015036 12.028614 10 6 0 2.968311 12.140077 4.844080 11 6 0 0.977249 12.448362 4.315593 12 6 0 0.046928 10.313787 5.240859 13 6 0 0.063486 9.133598 4.239502 14 6 0 -1.258130 8.319256 4.395878 15 6 0 -1.262511 7.089583 3.487087 16 6 0 -1.427899 7.895373 5.824320 17 6 0 -2.170530 7.374854 8.072287 18 6 0 -0.877206 7.027838 7.795473 19 6 0 2.820723 4.525174 11.313087 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209373 6.270740 10.078594 22 6 0 0.686362 5.659841 10.934078 23 6 0 1.889803 5.153215 10.432568 24 6 0 2.181362 5.264848 9.070393 25 6 0 1.275701 5.875489 8.223221 26 6 0 0.192758 9.629652 2.811895 27 6 0 1.221332 9.171603 1.995005 28 6 0 1.317701 9.627948 0.693628 29 6 0 0.424066 10.533405 0.153387 30 6 0 -0.604294 11.000373 0.960194 31 6 0 -0.697936 10.542417 2.259051 32 1 0 4.029009 12.289425 4.960225 33 1 0 0.037475 12.824275 3.946857 34 1 0 0.991859 7.854050 5.328281 35 1 0 -2.085132 8.975081 4.125310 36 1 0 -2.727360 7.232223 8.982015 37 1 0 -1.127578 6.672525 10.482512 38 1 0 0.464485 5.577946 11.988017 39 1 0 3.110668 4.872314 8.683993 40 1 0 1.494897 5.956689 7.169179 41 1 0 1.937670 8.464713 2.381689 42 1 0 0.534555 10.864853 -0.868144 43 1 0 -1.328836 11.713598 0.596355 44 1 0 -0.907543 10.831504 5.209461 45 1 0 0.199163 9.921016 6.243299 46 1 0 -0.412093 6.452165 3.721655 47 1 0 -2.178043 6.518122 3.627600 48 1 0 -1.197676 7.387412 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647053 4.215471 4.784556 0.000000 5 N 5.382612 3.401921 5.619252 3.012829 0.000000 6 N 6.201992 4.665496 5.724613 3.113828 1.348680 7 N 7.487698 4.498736 5.767256 4.819076 2.185701 8 N 2.551101 5.225472 7.390735 2.793672 4.523554 9 N 9.328373 12.568315 13.214649 9.002579 10.430031 10 C 7.364395 5.126719 5.782040 4.237975 2.077026 11 C 6.297013 3.287893 5.641493 4.141687 1.342573 12 C 3.966847 2.903792 5.893331 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789336 2.437351 3.822668 15 C 3.752969 3.991139 5.463741 2.909568 5.033114 16 C 1.731166 4.206405 7.104382 2.955948 4.301186 17 C 1.711870 6.243461 9.474309 4.990844 5.951756 18 C 2.538386 6.275017 8.760675 4.097476 5.467121 19 C 8.171588 11.458482 12.308227 7.974239 9.425882 20 C 3.975442 7.546950 9.488476 4.771025 6.242608 21 C 4.688197 8.631940 10.857604 6.108142 7.266970 22 C 6.059623 9.846555 11.669393 6.984879 8.201076 23 C 6.749036 10.107793 11.256610 6.767035 8.246065 24 C 6.283987 9.205550 9.944433 5.592133 7.362131 25 C 4.971896 7.896548 8.988473 4.458905 6.311313 26 C 5.204111 2.363733 3.615437 2.349630 2.869886 27 C 6.352221 3.613478 2.343370 2.640426 3.661733 28 C 7.503057 4.066521 1.344068 4.021559 4.602992 29 C 7.740922 3.611721 2.347430 4.930908 4.929581 30 C 6.833824 2.344127 3.602726 4.781192 4.368368 31 C 5.531205 1.355778 4.055056 3.669359 3.334884 32 H 8.283886 6.172120 6.164049 4.913746 3.115231 33 H 6.208935 2.657554 5.894099 4.682707 2.125883 34 H 4.138782 4.753319 5.717096 0.972596 3.451269 35 H 2.844879 2.359778 6.090104 3.348664 4.011365 36 H 2.442369 7.132753 10.547842 6.047870 6.851407 37 H 4.410472 8.649320 11.383085 6.625212 7.512076 38 H 6.753043 10.704992 12.721870 8.011646 9.059214 39 H 7.106786 9.642644 9.787621 5.758643 7.680019 40 H 4.915174 7.283324 7.967011 3.581810 5.776688 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889380 43 H 7.269887 2.557584 4.499277 5.745251 5.020574 44 H 3.696817 2.323799 6.411208 3.345479 2.051442 45 H 3.624966 3.890337 6.706613 2.569246 2.057723 46 H 4.223791 4.805383 5.409653 2.567364 5.213728 47 H 3.538331 4.576949 6.401336 3.903325 5.931489 48 H 4.648430 3.724855 4.678742 3.271832 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850201 6.688060 0.000000 9 N 9.806980 12.012239 7.606818 0.000000 10 C 1.318931 1.355931 6.152076 10.862981 0.000000 11 C 2.201372 1.318656 5.760541 11.720520 2.082946 12 C 2.440303 3.587314 3.289151 9.910074 3.468032 13 C 3.198317 4.419684 2.953893 9.960673 4.224030 14 C 4.643577 5.818271 2.463265 10.008188 5.715099 15 C 5.691041 6.889050 3.133095 10.287457 6.726721 16 C 4.971782 6.463466 1.301534 8.865647 6.189106 17 C 6.463481 8.097448 2.300813 7.744382 7.715981 18 C 5.740849 7.617397 1.376349 6.843739 7.045120 19 C 8.882428 11.095657 6.465062 1.159412 9.992826 20 C 6.220478 8.289006 2.455742 5.377784 7.515807 21 C 7.228955 9.254528 3.729602 4.819513 8.482154 22 C 7.971761 10.079770 4.867797 3.501345 9.180895 23 C 7.830750 10.036688 5.070827 2.586423 9.011694 24 C 6.910979 9.155683 4.228670 3.501574 8.108624 25 C 6.047365 8.245402 2.849239 4.820629 7.316323 26 C 3.621347 4.165714 4.409969 11.310401 4.258603 27 C 4.000757 4.543357 5.167456 11.524445 4.470011 28 C 4.963075 4.962414 6.510143 12.848786 5.124603 29 C 5.550467 5.068356 7.178640 13.908680 5.572896 30 C 5.280148 4.722950 6.658393 13.740030 5.398797 31 C 4.366462 4.258720 5.336324 12.503060 4.761960 32 H 2.094528 2.144695 6.883001 10.891828 1.077439 33 H 3.224365 2.146996 6.088915 12.467799 3.140531 34 H 3.497293 5.417278 1.961387 8.143443 4.744559 35 H 5.063410 5.866756 3.314893 10.914415 6.005923 36 H 7.351057 8.954520 3.340553 7.705682 8.581970 37 H 7.624755 9.511796 4.075891 5.620153 8.857897 38 H 8.841338 10.899436 5.825718 3.483151 10.018310 39 H 7.088727 9.347381 4.861801 3.484095 8.221044 40 H 5.505105 7.690770 2.492033 5.632002 6.768406 41 H 3.954480 4.918859 4.919468 10.749434 4.542454 42 H 6.461829 5.754180 8.247114 14.916536 6.338680 43 H 6.035410 5.191721 7.413518 14.629833 6.057270 44 H 3.283756 3.899730 3.763624 10.633747 4.107080 45 H 2.618421 4.195356 2.695665 8.930875 3.814475 46 H 5.622650 7.074714 2.924642 9.531965 6.711133 47 H 6.651957 7.841419 3.442851 10.486347 7.718236 48 H 5.879910 6.795553 4.132817 11.228170 6.761117 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439245 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866810 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503813 1.499648 2.477763 17 C 7.054201 4.644506 4.772238 3.903890 4.682942 18 C 6.703033 4.263513 4.238403 3.656516 4.326022 19 C 10.730341 8.835945 8.881190 8.881434 9.192131 20 C 7.544403 5.242673 5.249831 4.912718 5.438199 21 C 8.531311 6.309960 6.508871 6.131033 6.725145 22 C 9.485409 7.381113 7.567847 7.321311 7.829428 23 C 9.563959 7.548611 7.585048 7.508323 7.869327 24 C 8.698326 6.686772 6.541416 6.558246 6.809055 25 C 7.652534 5.486606 5.287225 5.200081 5.508857 26 C 3.289629 2.527681 1.516853 2.516191 3.004271 27 C 4.022667 3.635846 2.525830 3.555055 3.567996 28 C 4.603181 4.771012 3.793503 4.696194 4.572112 29 C 4.614870 5.106156 4.334260 5.072570 5.081142 30 C 3.982042 4.384015 3.832055 4.406793 4.702417 31 C 3.266227 3.081927 2.546905 3.134054 3.707949 32 H 3.123147 4.454085 5.118989 6.635855 7.563642 33 H 1.077243 2.824373 3.702352 4.709078 5.898140 34 H 4.704620 2.636445 1.919520 2.479564 3.009417 35 H 4.634443 2.753591 2.157482 1.089609 2.153866 36 H 7.918821 5.584708 5.821982 4.936895 5.688617 37 H 8.707553 6.489467 6.815474 6.306812 7.009145 38 H 10.311723 8.253889 8.534808 8.253651 8.805304 39 H 9.001716 7.131010 6.870033 7.025363 7.144845 40 H 7.110045 4.979893 4.552439 4.566407 4.737568 41 H 4.531208 3.894718 2.722396 3.780377 3.654319 42 H 5.438254 6.153159 5.413612 6.115857 6.037395 43 H 4.437413 5.042184 4.676268 5.095384 5.453645 44 H 2.639256 1.086293 2.183255 2.663873 4.134556 45 H 3.272452 1.087350 2.157229 2.846455 4.213101 46 H 6.183640 4.175021 2.772079 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818370 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427011 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734838 27 C 4.828130 7.187934 6.530316 10.534420 7.363128 28 C 6.071584 8.466924 7.874922 11.877301 8.739327 29 C 6.522918 8.911641 8.507866 12.898903 9.517926 30 C 5.829157 8.135070 7.910535 12.682324 9.047118 31 C 4.500092 6.782014 6.560212 11.426450 7.714709 32 H 7.059192 8.501307 7.732650 10.104574 8.038592 33 H 5.474145 7.182664 7.017634 11.440406 8.010774 34 H 2.470423 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326770 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718491 2.721968 4.570563 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667716 3.397224 40 H 3.756312 4.032635 2.677027 4.580286 2.144395 41 H 4.847980 7.102676 6.268748 9.801511 6.920586 42 H 7.580112 9.971403 9.579875 13.921224 10.586381 43 H 6.474586 8.684625 8.601606 13.555096 9.809000 44 H 3.044616 4.662547 4.599593 9.535408 5.744010 45 H 2.631749 3.929833 3.455184 7.854326 4.314513 46 H 2.745160 4.782410 4.140498 8.473148 5.014423 47 H 2.699096 4.526510 4.395811 9.382229 5.560879 48 H 3.427877 5.713619 5.374983 10.150570 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999617 7.885103 6.674500 27 C 8.706683 9.619027 9.369459 8.139134 7.046843 28 C 10.083670 11.000513 10.733010 9.484342 8.412935 29 C 10.820411 11.834007 11.694289 10.505179 9.356478 30 C 10.279622 11.387074 11.407702 10.316563 9.085724 31 C 8.923631 10.050469 10.126514 9.085014 7.826033 32 H 8.965833 9.529512 9.243822 8.345776 7.704961 33 H 8.978194 10.028531 10.214731 9.380395 8.252643 34 H 5.149301 6.027673 5.844191 4.703434 3.517947 35 H 6.802465 8.064200 8.377844 7.511501 6.139669 36 H 2.909845 4.235143 5.267312 5.289038 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705456 7.418712 6.423845 42 H 11.894972 12.899908 12.734425 11.525907 10.396920 43 H 10.990485 12.148149 12.253544 11.212367 9.951694 44 H 6.707941 7.877682 8.206641 7.445521 6.197691 45 H 5.310453 6.355972 6.568117 5.796678 4.630908 46 H 6.362757 7.338489 7.212652 6.061743 4.842035 47 H 6.749236 7.894687 8.044746 7.085133 5.784554 48 H 7.780714 8.868345 8.852768 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138729 5.137741 5.713011 6.259785 6.255350 33 H 3.393799 4.307349 4.736981 4.448364 3.557899 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234994 8.256614 9.528871 9.938509 9.113505 37 H 8.326238 9.154263 10.513618 11.135745 10.472757 38 H 10.034509 10.646477 12.028870 12.830303 12.335230 39 H 8.101111 8.172884 9.469779 10.584754 10.536182 40 H 5.845695 6.097753 7.445959 8.444783 8.270240 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236977 4.263420 45 H 3.443758 4.433334 5.668851 6.124755 5.451767 46 H 3.360049 3.611751 4.716644 5.485273 5.324360 47 H 3.995960 4.611083 5.522630 5.913005 5.448149 48 H 2.664148 3.038889 3.795304 4.214925 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.717726 0.000000 33 H 2.931961 4.152748 0.000000 34 H 4.416209 5.388163 5.246172 0.000000 35 H 2.804243 7.004618 4.399273 3.488799 0.000000 36 H 7.763646 9.348723 8.016744 5.250622 5.199769 37 H 9.098680 9.414649 9.050755 5.696851 6.828813 38 H 10.984079 10.350829 10.832908 7.057681 8.936623 39 H 9.377389 8.350050 9.752879 4.963961 8.038073 40 H 7.067304 7.169711 7.724713 2.691084 5.585019 41 H 3.358320 5.064678 5.006623 3.154342 4.414026 42 H 3.376735 6.943378 5.222131 6.904327 5.947148 43 H 2.129379 6.934078 3.785006 6.532446 4.530450 44 H 2.971940 5.153367 2.541332 3.533705 2.451205 45 H 4.131000 4.682238 3.705227 2.395407 3.255561 46 H 4.353284 7.438484 6.391918 2.552961 3.054030 47 H 4.500955 8.579705 6.691638 3.837356 2.508585 48 H 3.199580 7.595317 5.774888 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844830 10.138305 7.348489 5.422758 42 H 10.993712 12.213749 13.900977 11.566771 9.466303 43 H 9.610301 11.099055 13.062626 11.485741 9.182455 44 H 5.522565 6.719419 8.685111 7.983128 5.777199 45 H 4.826460 5.503078 7.206555 6.318484 4.272245 46 H 5.800029 6.802180 8.358551 6.287334 3.970835 47 H 5.429682 6.936652 8.818359 7.499751 5.133077 48 H 6.718208 8.072420 9.857038 7.990531 5.625127 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246442 4.715541 0.000000 45 H 4.478310 7.181639 6.118505 1.767090 0.000000 46 H 3.371535 6.436941 6.187939 4.651628 4.331887 47 H 4.720234 6.816448 6.074749 4.766731 4.906392 48 H 3.315814 5.104021 4.705307 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704137 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 3134.6472003093 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073482813 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000032 -0.000008 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 31. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3323. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000129 0.000005671 0.000002253 2 9 0.000002908 0.000004257 0.000002020 3 9 -0.000002766 -0.000002417 -0.000001234 4 8 -0.000001013 -0.000001381 -0.000000725 5 7 0.000004467 -0.000001540 0.000000200 6 7 0.000004440 -0.000003574 -0.000000853 7 7 0.000007711 -0.000003102 -0.000000350 8 7 -0.000001380 0.000001255 0.000000258 9 7 -0.000003582 -0.000007512 -0.000003285 10 6 0.000006232 -0.000004470 -0.000001136 11 6 0.000006548 -0.000001073 0.000000472 12 6 0.000003207 0.000000720 0.000000624 13 6 0.000000103 0.000000841 0.000000401 14 6 -0.000001090 0.000003140 0.000001006 15 6 -0.000004039 0.000003368 0.000000764 16 6 -0.000000900 0.000003274 0.000001111 17 6 -0.000000247 0.000004074 0.000001575 18 6 -0.000001155 0.000001697 0.000000550 19 6 -0.000003301 -0.000005820 -0.000002729 20 6 -0.000001620 -0.000000264 -0.000000326 21 6 -0.000000862 -0.000000022 -0.000000111 22 6 -0.000001385 -0.000001903 -0.000000853 23 6 -0.000002639 -0.000004017 -0.000001814 24 6 -0.000003419 -0.000004217 -0.000002041 25 6 -0.000002985 -0.000002330 -0.000001275 26 6 0.000000104 0.000000812 0.000000378 27 6 -0.000001320 -0.000000834 -0.000000457 28 6 -0.000001338 -0.000000693 -0.000000595 29 6 -0.000000073 0.000000986 0.000000455 30 6 0.000001345 0.000002729 0.000001273 31 6 0.000001494 0.000002597 0.000001152 32 1 0.000006541 -0.000006724 -0.000001769 33 1 0.000006811 0.000000923 0.000001142 34 1 -0.000001361 -0.000001190 -0.000000615 35 1 -0.000000079 0.000004750 0.000001821 36 1 0.000000121 0.000004839 0.000001856 37 1 0.000000164 0.000001557 0.000000611 38 1 -0.000000781 -0.000001708 -0.000000783 39 1 -0.000004441 -0.000005849 -0.000002794 40 1 -0.000003524 -0.000002519 -0.000001417 41 1 -0.000002260 -0.000002300 -0.000001119 42 1 -0.000000178 0.000001048 0.000000389 43 1 0.000002425 0.000004160 0.000001893 44 1 0.000004161 0.000002371 0.000001440 45 1 0.000003115 0.000000054 0.000000381 46 1 -0.000005050 0.000001770 0.000000064 47 1 -0.000005000 0.000005060 0.000001349 48 1 -0.000004237 0.000003505 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007711 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000220 RMS 0.000000053 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= -4.55D-11 DEPred=-1.80D-11 R= 2.53D+00 Trust test= 2.53D+00 RLast= 1.16D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-4.94025675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837617D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003134 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -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 0.000196 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.179629D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103202 6.706970 2 9 0 -1.697978 11.030852 3.033306 3 9 0 2.321146 9.169670 -0.074234 4 8 0 1.177308 8.315319 4.492348 5 7 0 1.079642 11.286675 4.980771 6 7 0 2.365437 11.070333 5.325538 7 7 0 2.158594 13.025050 4.211871 8 7 0 -0.480506 7.326304 6.511776 9 7 0 3.577043 4.014992 12.028583 10 6 0 2.968306 12.140092 4.844140 11 6 0 0.977269 12.448356 4.315549 12 6 0 0.046906 10.313815 5.240852 13 6 0 0.063479 9.133617 4.239507 14 6 0 -1.258130 8.319264 4.395885 15 6 0 -1.262499 7.089586 3.487099 16 6 0 -1.427897 7.895387 5.824328 17 6 0 -2.170520 7.374875 8.072300 18 6 0 -0.877200 7.027849 7.795479 19 6 0 2.820725 4.525140 11.313063 20 6 0 0.069101 6.385313 8.712489 21 6 0 -0.209362 6.270736 10.078594 22 6 0 0.686372 5.659826 10.934071 23 6 0 1.889806 5.153193 10.432553 24 6 0 2.181360 5.264832 9.070377 25 6 0 1.275699 5.875484 8.223212 26 6 0 0.192752 9.629656 2.811895 27 6 0 1.221333 9.171605 1.995014 28 6 0 1.317703 9.627933 0.693631 29 6 0 0.424061 10.533375 0.153376 30 6 0 -0.604306 11.000345 0.960172 31 6 0 -0.697948 10.542406 2.259035 32 1 0 4.028998 12.289445 4.960328 33 1 0 0.037511 12.824255 3.946756 34 1 0 0.991855 7.854080 5.328296 35 1 0 -2.085137 8.975082 4.125311 36 1 0 -2.727349 7.232247 8.982029 37 1 0 -1.127563 6.672525 10.482518 38 1 0 0.464499 5.577927 11.988010 39 1 0 3.110661 4.872293 8.683970 40 1 0 1.494890 5.956687 7.169170 41 1 0 1.937675 8.464726 2.381710 42 1 0 0.534551 10.864810 -0.868159 43 1 0 -1.328852 11.713559 0.596322 44 1 0 -0.907562 10.831536 5.209432 45 1 0 0.199121 9.921053 6.243299 46 1 0 -0.412075 6.452180 3.721670 47 1 0 -2.178026 6.518116 3.627618 48 1 0 -1.197670 7.387411 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849537 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647045 4.215471 4.784554 0.000000 5 N 5.382597 3.401946 5.619263 3.012814 0.000000 6 N 6.201953 4.665536 5.724686 3.113833 1.348680 7 N 7.487696 4.498776 5.767242 4.819041 2.185702 8 N 2.551101 5.225483 7.390723 2.793669 4.523559 9 N 9.328374 12.568340 13.214620 9.002576 10.430055 10 C 7.364368 5.126766 5.782095 4.237961 2.077026 11 C 6.297022 3.287919 5.641452 4.141650 1.342573 12 C 3.966835 2.903795 5.893333 2.414964 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789332 2.437351 3.822669 15 C 3.752978 3.991133 5.463731 2.909572 5.033114 16 C 1.731166 4.206411 7.104376 2.955944 4.301183 17 C 1.711870 6.243471 9.474301 4.990836 5.951747 18 C 2.538386 6.275031 8.760663 4.097470 5.467121 19 C 8.171588 11.458506 12.308200 7.974235 9.425903 20 C 3.975442 7.546968 9.488459 4.771020 6.242617 21 C 4.688199 8.631962 10.857588 6.108135 7.266979 22 C 6.059624 9.846580 11.669373 6.984873 8.201090 23 C 6.749036 10.107815 11.256585 6.767032 8.246083 24 C 6.283986 9.205568 9.944406 5.592132 7.362150 25 C 4.971895 7.896563 8.988450 4.458903 6.311327 26 C 5.204109 2.363733 3.615437 2.349629 2.869897 27 C 6.352218 3.613478 2.343369 2.640424 3.661740 28 C 7.503055 4.066521 1.344068 4.021557 4.603007 29 C 7.740922 3.611721 2.347430 4.930907 4.929604 30 C 6.833826 2.344127 3.602726 4.781191 4.368396 31 C 5.531206 1.355778 4.055056 3.669358 3.334908 32 H 8.283849 6.172173 6.164136 4.913737 3.115231 33 H 6.208966 2.657557 5.894009 4.682661 2.125882 34 H 4.138771 4.753322 5.717091 0.972596 3.451259 35 H 2.844881 2.359780 6.090105 3.348664 4.011372 36 H 2.442369 7.132764 10.547834 6.047861 6.851396 37 H 4.410475 8.649344 11.383073 6.625205 7.512080 38 H 6.753046 10.705019 12.721851 8.011639 9.059228 39 H 7.106784 9.642659 9.787591 5.758644 7.680041 40 H 4.915171 7.283333 7.966986 3.581812 5.776703 41 H 6.501280 4.497505 2.583729 2.248394 3.931251 42 H 8.764869 4.498131 2.587612 5.970602 5.889404 43 H 7.269891 2.557583 4.499277 5.745250 5.020605 44 H 3.696826 2.323793 6.411200 3.345481 2.051443 45 H 3.624931 3.890334 6.706623 2.569252 2.057721 46 H 4.223802 4.805375 5.409633 2.567366 5.213722 47 H 3.538345 4.576947 6.401327 3.903327 5.931490 48 H 4.648437 3.724845 4.678737 3.271841 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688059 0.000000 9 N 9.806968 12.012250 7.606816 0.000000 10 C 1.318931 1.355931 6.152062 10.862966 0.000000 11 C 2.201372 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587315 3.289169 9.910113 3.468032 13 C 3.198334 4.419674 2.953897 9.960681 4.224037 14 C 4.643584 5.818272 2.463263 10.008184 5.715104 15 C 5.691056 6.889042 3.133084 10.287432 6.726728 16 C 4.971766 6.463465 1.301534 8.865646 6.189094 17 C 6.463437 8.097446 2.300813 7.744384 7.715947 18 C 5.740817 7.617396 1.376349 6.843739 7.045094 19 C 8.882414 11.095667 6.465060 1.159412 9.992809 20 C 6.220450 8.289008 2.455742 5.377784 7.515783 21 C 7.228918 9.254535 3.729602 4.819513 8.482124 22 C 7.971730 10.079779 4.867796 3.501345 9.180868 23 C 7.830731 10.036696 5.070826 2.586423 9.011674 24 C 6.910972 9.155686 4.228668 3.501573 8.108610 25 C 6.047354 8.245403 2.849236 4.820629 7.316308 26 C 3.621397 4.165714 4.409969 11.310403 4.258639 27 C 4.000816 4.543342 5.167449 11.524432 4.470050 28 C 4.963147 4.962410 6.510136 12.848769 5.124662 29 C 5.550543 5.068376 7.178635 13.908672 5.572969 30 C 5.280217 4.722985 6.658394 13.740035 5.398868 31 C 4.366518 4.258747 5.336328 12.503070 4.762015 32 H 2.094528 2.144695 6.882978 10.891788 1.077439 33 H 3.224364 2.146997 6.088936 12.467852 3.140531 34 H 3.497287 5.417252 1.961382 8.143441 4.744540 35 H 5.063421 5.866770 3.314894 10.914416 6.005938 36 H 7.351006 8.954519 3.340553 7.705685 8.581931 37 H 7.624710 9.511804 4.075893 5.620153 8.857863 38 H 8.841302 10.899447 5.825718 3.483152 10.018280 39 H 7.088732 9.347383 4.861798 3.484094 8.221038 40 H 5.505107 7.690766 2.492029 5.632001 6.768398 41 H 3.954528 4.918827 4.919457 10.749410 4.542475 42 H 6.461910 5.754204 8.247110 14.916525 6.338759 43 H 6.035479 5.191771 7.413522 14.629844 6.057347 44 H 3.283752 3.899737 3.763659 10.633803 4.107080 45 H 2.618406 4.195358 2.695682 8.930925 3.814467 46 H 5.622659 7.074691 2.924631 9.531933 6.711129 47 H 6.651967 7.841416 3.442834 10.486309 7.718242 48 H 5.879941 6.795548 4.132809 11.228146 6.761139 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439228 1.547848 0.000000 14 C 4.696047 2.528897 1.560216 0.000000 15 C 5.866796 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892106 2.503812 1.499648 2.477763 17 C 7.054216 4.644507 4.772235 3.903890 4.682943 18 C 6.703049 4.263527 4.238405 3.656516 4.326015 19 C 10.730372 8.835982 8.881197 8.881430 9.192107 20 C 7.544424 5.242698 5.249836 4.912716 5.438185 21 C 8.531340 6.309985 6.508876 6.131033 6.725133 22 C 9.485441 7.381143 7.567853 7.321310 7.829412 23 C 9.563987 7.548645 7.585055 7.508320 7.869306 24 C 8.698347 6.686806 6.541424 6.558241 6.809030 25 C 7.652551 5.486637 5.287231 5.200076 5.508835 26 C 3.289607 2.527683 1.516853 2.516189 3.004265 27 C 4.022629 3.635848 2.525830 3.555053 3.567989 28 C 4.603148 4.771015 3.793503 4.696191 4.572101 29 C 4.614854 5.106160 4.334260 5.072567 5.081130 30 C 3.982043 4.384019 3.832055 4.406790 4.702405 31 C 3.266229 3.081931 2.546905 3.134053 3.707940 32 H 3.123146 4.454084 5.119001 6.635861 7.563655 33 H 1.077243 2.824373 3.702322 4.709071 5.898113 34 H 4.704598 2.636451 1.919521 2.479561 3.009414 35 H 4.634453 2.753588 2.157481 1.089609 2.153866 36 H 7.918840 5.584707 5.821979 4.936895 5.688619 37 H 8.707585 6.489486 6.815478 6.306814 7.009139 38 H 10.311760 8.253918 8.534814 8.253651 8.805289 39 H 9.001733 7.131046 6.870041 7.025356 7.144816 40 H 7.110053 4.979923 4.552444 4.566400 4.737542 41 H 4.531161 3.894719 2.722396 3.780375 3.654314 42 H 5.438240 6.153163 5.413612 6.115854 6.037382 43 H 4.437429 5.042188 4.676268 5.095382 5.453633 44 H 2.639265 1.086292 2.183255 2.663882 4.134561 45 H 3.272459 1.087350 2.157229 2.846445 4.213096 46 H 6.183615 4.175021 2.772077 2.157864 1.088362 47 H 6.752546 4.686168 3.498513 2.163464 1.088353 48 H 5.818353 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521176 4.938350 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828125 7.187928 6.530308 10.534407 7.363119 28 C 6.071580 8.466920 7.874915 11.877286 8.739318 29 C 6.522916 8.911641 8.507864 12.898896 9.517922 30 C 5.829158 8.135074 7.910539 12.682329 9.047122 31 C 4.500094 6.782018 6.560218 11.426460 7.714717 32 H 7.059174 8.501258 7.732610 10.104533 8.038549 33 H 5.474161 7.182706 7.017670 11.440458 8.010817 34 H 2.470416 4.214239 3.203594 7.088303 3.802829 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478420 1.076108 2.207425 6.598733 2.934294 37 H 4.825384 2.718494 2.721969 4.570563 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157529 5.876048 4.619403 2.667716 3.397224 40 H 3.756307 4.032634 2.677026 4.580286 2.144395 41 H 4.847973 7.102666 6.268735 9.801489 6.920570 42 H 7.580109 9.971402 9.579872 13.921214 10.586376 43 H 6.474588 8.684632 8.601613 13.555106 9.809009 44 H 3.044637 4.662572 4.599630 9.535464 5.744056 45 H 2.631739 3.929818 3.455194 7.854374 4.314541 46 H 2.745162 4.782413 4.140490 8.473118 5.014406 47 H 2.699093 4.526510 4.395798 9.382193 5.560857 48 H 3.427876 5.713620 5.374977 10.150548 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015545 9.053891 8.999618 7.885103 6.674499 27 C 8.706675 9.619018 9.369447 8.139120 7.046830 28 C 10.083662 11.000503 10.732996 9.484325 8.412920 29 C 10.820410 11.834005 11.694283 10.505168 9.356468 30 C 10.279631 11.387083 11.407707 10.316563 9.085724 31 C 8.923642 10.050481 10.126523 9.085019 7.826037 32 H 8.965779 9.529459 9.243780 8.345745 7.704931 33 H 8.978251 10.028591 10.214780 9.380429 8.252673 34 H 5.149294 6.027668 5.844188 4.703434 3.517946 35 H 6.802470 8.064204 8.377846 7.511499 6.139668 36 H 2.909847 4.235146 5.267314 5.289040 4.294299 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286458 9.087139 8.705436 7.418691 6.423826 42 H 11.894971 12.899905 12.734417 11.525894 10.396909 43 H 10.990499 12.148163 12.253554 11.212372 9.951697 44 H 6.707989 7.877734 8.206694 7.445571 6.197737 45 H 5.310477 6.356006 6.568162 5.796726 4.630951 46 H 6.362743 7.338469 7.212625 6.061713 4.842008 47 H 6.749217 7.894662 8.044713 7.085096 5.784521 48 H 7.780704 8.868331 8.852748 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138777 5.137801 5.713097 6.259884 6.255440 33 H 3.393741 4.307271 4.736897 4.448290 3.557845 34 H 3.181747 3.591560 4.973214 5.854982 5.614911 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234992 8.256608 9.528867 9.938509 9.113510 37 H 8.326242 9.154258 10.513614 11.135748 10.472769 38 H 10.034513 10.646468 12.028861 12.830303 12.335241 39 H 8.101109 8.172868 9.469759 10.584740 10.536179 40 H 5.845691 6.097739 7.445942 8.444769 8.270234 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197624 5.176189 5.236967 4.263411 45 H 3.443760 4.433341 5.668859 6.124761 5.451770 46 H 3.360038 3.611735 4.716626 5.485253 5.324343 47 H 3.995956 4.611077 5.522622 5.912996 5.448141 48 H 2.664144 3.038886 3.795296 4.214912 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717793 0.000000 33 H 2.931918 4.152748 0.000000 34 H 4.416208 5.388144 5.246148 0.000000 35 H 2.804244 7.004634 4.399279 3.488796 0.000000 36 H 7.763651 9.348666 8.016794 5.250611 5.199771 37 H 9.098693 9.414589 9.050821 5.696842 6.828821 38 H 10.984093 10.350770 10.832976 7.057674 8.936629 39 H 9.377392 8.350030 9.752905 4.963964 8.038070 40 H 7.067304 7.169694 7.724726 2.691089 5.585014 41 H 3.358320 5.064719 5.006545 3.154336 4.414026 42 H 3.376735 6.943487 5.222058 6.904324 5.947149 43 H 2.129379 6.934173 3.784971 6.532446 4.530452 44 H 2.971932 5.153365 2.541347 3.533717 2.451208 45 H 4.131001 4.682227 3.705240 2.395419 3.255544 46 H 4.353271 7.438485 6.391880 2.552957 3.054030 47 H 4.500950 8.579714 6.691625 3.837349 2.508587 48 H 3.199568 7.595349 5.774847 3.652640 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175920 8.844816 10.138287 7.348466 5.422738 42 H 10.993713 12.213753 13.900976 11.566754 9.466287 43 H 9.610309 11.099073 13.062644 11.485742 9.182452 44 H 5.522589 6.719465 8.685164 7.983177 5.777240 45 H 4.826443 5.503091 7.206586 6.318538 4.272289 46 H 5.800032 6.802172 8.358533 6.287299 3.970804 47 H 5.429683 6.936640 8.818336 7.499710 5.133040 48 H 6.718209 8.072415 9.857025 7.990504 5.625104 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246432 4.715532 0.000000 45 H 4.478318 7.181645 6.118507 1.767090 0.000000 46 H 3.371522 6.436920 6.187923 4.651634 4.331888 47 H 4.720230 6.816438 6.074741 4.766739 4.906383 48 H 3.315817 5.104006 4.705290 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704136 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 3134.6465631328 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067111190 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000035 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3307. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 1268 224. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.61D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000095 0.000005706 0.000002158 2 9 0.000002883 0.000004334 0.000001997 3 9 -0.000002723 -0.000002419 -0.000001304 4 8 -0.000001138 -0.000001285 -0.000000558 5 7 0.000005066 -0.000000953 -0.000000036 6 7 0.000004797 -0.000003872 -0.000000884 7 7 0.000007063 -0.000003068 -0.000000214 8 7 -0.000001544 0.000001277 0.000000368 9 7 -0.000003699 -0.000007398 -0.000003353 10 6 0.000006225 -0.000005002 -0.000000974 11 6 0.000006285 -0.000000750 0.000000367 12 6 0.000003073 0.000000418 0.000000587 13 6 0.000000430 0.000000700 0.000000253 14 6 -0.000001182 0.000003214 0.000001178 15 6 -0.000004057 0.000003410 0.000000869 16 6 -0.000000904 0.000003053 0.000001113 17 6 -0.000000276 0.000003987 0.000001465 18 6 -0.000001034 0.000001722 0.000000501 19 6 -0.000003130 -0.000005972 -0.000002621 20 6 -0.000001640 -0.000000216 -0.000000256 21 6 -0.000000877 -0.000000051 -0.000000123 22 6 -0.000001376 -0.000001858 -0.000000944 23 6 -0.000002709 -0.000003958 -0.000001910 24 6 -0.000003467 -0.000004218 -0.000002039 25 6 -0.000002836 -0.000002389 -0.000001253 26 6 0.000000214 0.000000907 0.000000317 27 6 -0.000001212 -0.000000880 -0.000000519 28 6 -0.000001372 -0.000000795 -0.000000290 29 6 -0.000000064 0.000001074 0.000000315 30 6 0.000001390 0.000002758 0.000001170 31 6 0.000001389 0.000002655 0.000001228 32 1 0.000006641 -0.000006672 -0.000001794 33 1 0.000006899 0.000000847 0.000001220 34 1 -0.000001293 -0.000001172 -0.000000621 35 1 -0.000000159 0.000004774 0.000001824 36 1 0.000000127 0.000004869 0.000001923 37 1 0.000000153 0.000001579 0.000000637 38 1 -0.000000797 -0.000001705 -0.000000725 39 1 -0.000004440 -0.000005835 -0.000002799 40 1 -0.000003511 -0.000002528 -0.000001387 41 1 -0.000002342 -0.000002223 -0.000001192 42 1 -0.000000192 0.000001061 0.000000379 43 1 0.000002418 0.000004161 0.000001909 44 1 0.000003985 0.000002320 0.000001361 45 1 0.000003155 0.000000095 0.000000444 46 1 -0.000005063 0.000001765 0.000000067 47 1 -0.000005002 0.000005029 0.000001322 48 1 -0.000004246 0.000003502 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007398 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000060 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= 9.09D-12 DEPred=-2.18D-11 R=-4.17D-01 Trust test=-4.17D-01 RLast= 1.28D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-6.16752524D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837605D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003469 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 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1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 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-0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13393 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.697737D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103175 6.706953 2 9 0 -1.697957 11.030863 3.033334 3 9 0 2.321137 9.169689 -0.074248 4 8 0 1.177309 8.315283 4.492329 5 7 0 1.079655 11.286654 4.980765 6 7 0 2.365467 11.070296 5.325457 7 7 0 2.158566 13.025062 4.211884 8 7 0 -0.480508 7.326294 6.511771 9 7 0 3.577040 4.015040 12.028617 10 6 0 2.968311 12.140076 4.844073 11 6 0 0.977246 12.448363 4.315598 12 6 0 0.046930 10.313784 5.240860 13 6 0 0.063487 9.133596 4.239502 14 6 0 -1.258129 8.319254 4.395878 15 6 0 -1.262511 7.089582 3.487085 16 6 0 -1.427899 7.895371 5.824319 17 6 0 -2.170530 7.374852 8.072286 18 6 0 -0.877206 7.027836 7.795473 19 6 0 2.820722 4.525177 11.313089 20 6 0 0.069096 6.385312 8.712489 21 6 0 -0.209373 6.270741 10.078594 22 6 0 0.686361 5.659843 10.934079 23 6 0 1.889802 5.153217 10.432570 24 6 0 2.181361 5.264849 9.070395 25 6 0 1.275701 5.875489 8.223222 26 6 0 0.192759 9.629652 2.811895 27 6 0 1.221333 9.171603 1.995004 28 6 0 1.317702 9.627949 0.693627 29 6 0 0.424066 10.533409 0.153389 30 6 0 -0.604293 11.000376 0.960196 31 6 0 -0.697935 10.542418 2.259052 32 1 0 4.029009 12.289424 4.960213 33 1 0 0.037470 12.824278 3.946868 34 1 0 0.991859 7.854047 5.328279 35 1 0 -2.085131 8.975081 4.125310 36 1 0 -2.727361 7.232222 8.982014 37 1 0 -1.127579 6.672527 10.482511 38 1 0 0.464484 5.577949 11.988018 39 1 0 3.110668 4.872314 8.683995 40 1 0 1.494896 5.956687 7.169180 41 1 0 1.937670 8.464712 2.381687 42 1 0 0.534555 10.864857 -0.868142 43 1 0 -1.328834 11.713602 0.596358 44 1 0 -0.907541 10.831500 5.209464 45 1 0 0.199168 9.921012 6.243299 46 1 0 -0.412095 6.452164 3.721654 47 1 0 -2.178045 6.518122 3.627598 48 1 0 -1.197676 7.387412 2.442114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647054 4.215471 4.784556 0.000000 5 N 5.382613 3.401918 5.619251 3.012831 0.000000 6 N 6.201995 4.665491 5.724604 3.113827 1.348680 7 N 7.487698 4.498731 5.767257 4.819080 2.185701 8 N 2.551101 5.225471 7.390736 2.793672 4.523554 9 N 9.328373 12.568313 13.214652 9.002580 10.430029 10 C 7.364397 5.126713 5.782034 4.237977 2.077026 11 C 6.297011 3.287890 5.641498 4.141691 1.342573 12 C 3.966848 2.903792 5.893331 2.414966 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789336 2.437351 3.822667 15 C 3.752968 3.991140 5.463742 2.909567 5.033114 16 C 1.731166 4.206404 7.104383 2.955948 4.301186 17 C 1.711870 6.243459 9.474310 4.990845 5.951756 18 C 2.538386 6.275015 8.760676 4.097476 5.467121 19 C 8.171588 11.458480 12.308230 7.974239 9.425880 20 C 3.975442 7.546948 9.488478 4.771025 6.242608 21 C 4.688197 8.631937 10.857605 6.108142 7.266969 22 C 6.059623 9.846553 11.669395 6.984879 8.201074 23 C 6.749036 10.107791 11.256612 6.767036 8.246063 24 C 6.283987 9.205549 9.944436 5.592134 7.362130 25 C 4.971897 7.896547 8.988476 4.458906 6.311312 26 C 5.204111 2.363733 3.615437 2.349630 2.869885 27 C 6.352222 3.613478 2.343370 2.640426 3.661732 28 C 7.503057 4.066521 1.344068 4.021559 4.602990 29 C 7.740922 3.611721 2.347430 4.930908 4.929578 30 C 6.833824 2.344127 3.602726 4.781192 4.368365 31 C 5.531204 1.355778 4.055056 3.669359 3.334881 32 H 8.283890 6.172113 6.164039 4.913747 3.115231 33 H 6.208931 2.657554 5.894110 4.682712 2.125883 34 H 4.138783 4.753319 5.717097 0.972596 3.451270 35 H 2.844879 2.359778 6.090104 3.348664 4.011364 36 H 2.442369 7.132751 10.547843 6.047871 6.851407 37 H 4.410472 8.649316 11.383086 6.625213 7.512074 38 H 6.753043 10.704989 12.721872 8.011646 9.059213 39 H 7.106786 9.642643 9.787625 5.758644 7.680018 40 H 4.915174 7.283323 7.967014 3.581811 5.776689 41 H 6.501287 4.497505 2.583729 2.248397 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889377 43 H 7.269886 2.557584 4.499278 5.745251 5.020570 44 H 3.696815 2.323800 6.411209 3.345479 2.051442 45 H 3.624969 3.890338 6.706612 2.569246 2.057723 46 H 4.223790 4.805384 5.409656 2.567364 5.213729 47 H 3.538330 4.576949 6.401337 3.903325 5.931489 48 H 4.648429 3.724857 4.678743 3.271831 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850203 6.688060 0.000000 9 N 9.806982 12.012239 7.606818 0.000000 10 C 1.318931 1.355931 6.152078 10.862984 0.000000 11 C 2.201373 1.318656 5.760540 11.720517 2.082946 12 C 2.440303 3.587314 3.289149 9.910070 3.468032 13 C 3.198315 4.419685 2.953893 9.960672 4.224029 14 C 4.643576 5.818271 2.463265 10.008188 5.715098 15 C 5.691039 6.889051 3.133096 10.287460 6.726720 16 C 4.971784 6.463466 1.301534 8.865647 6.189108 17 C 6.463486 8.097447 2.300813 7.744382 7.715984 18 C 5.740853 7.617397 1.376349 6.843739 7.045123 19 C 8.882431 11.095657 6.465062 1.159412 9.992829 20 C 6.220481 8.289006 2.455743 5.377784 7.515810 21 C 7.228959 9.254527 3.729602 4.819513 8.482157 22 C 7.971765 10.079769 4.867797 3.501345 9.180898 23 C 7.830753 10.036688 5.070827 2.586423 9.011697 24 C 6.910982 9.155684 4.228670 3.501574 8.108627 25 C 6.047367 8.245403 2.849239 4.820629 7.316326 26 C 3.621342 4.165714 4.409969 11.310401 4.258599 27 C 4.000750 4.543358 5.167457 11.524447 4.470006 28 C 4.963066 4.962414 6.510144 12.848788 5.124596 29 C 5.550458 5.068353 7.178640 13.908681 5.572888 30 C 5.280140 4.722946 6.658393 13.740030 5.398788 31 C 4.366455 4.258716 5.336324 12.503059 4.761953 32 H 2.094528 2.144695 6.883004 10.891834 1.077439 33 H 3.224365 2.146996 6.088913 12.467794 3.140531 34 H 3.497294 5.417281 1.961388 8.143443 4.744561 35 H 5.063409 5.866754 3.314893 10.914415 6.005921 36 H 7.351063 8.954520 3.340553 7.705681 8.581973 37 H 7.624759 9.511794 4.075891 5.620153 8.857900 38 H 8.841342 10.899434 5.825718 3.483151 10.018313 39 H 7.088729 9.347383 4.861801 3.484095 8.221047 40 H 5.505107 7.690772 2.492033 5.632002 6.768410 41 H 3.954474 4.918862 4.919469 10.749436 4.542451 42 H 6.461820 5.754177 8.247115 14.916538 6.338671 43 H 6.035402 5.191715 7.413517 14.629832 6.057261 44 H 3.283757 3.899730 3.763620 10.633741 4.107080 45 H 2.618423 4.195356 2.695664 8.930870 3.814476 46 H 5.622649 7.074716 2.924643 9.531967 6.711133 47 H 6.651956 7.841419 3.442852 10.486350 7.718235 48 H 5.879906 6.795553 4.132817 11.228172 6.761114 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439247 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866812 3.896901 2.549980 1.529058 0.000000 16 C 5.365696 2.892104 2.503813 1.499648 2.477763 17 C 7.054199 4.644505 4.772238 3.903889 4.682942 18 C 6.703031 4.263511 4.238403 3.656516 4.326023 19 C 10.730339 8.835941 8.881189 8.881434 9.192133 20 C 7.544401 5.242671 5.249830 4.912718 5.438200 21 C 8.531307 6.309957 6.508870 6.131033 6.725146 22 C 9.485405 7.381110 7.567846 7.321311 7.829430 23 C 9.563956 7.548608 7.585047 7.508323 7.869329 24 C 8.698325 6.686769 6.541416 6.558247 6.809057 25 C 7.652534 5.486604 5.287225 5.200081 5.508859 26 C 3.289631 2.527681 1.516853 2.516191 3.004271 27 C 4.022671 3.635846 2.525830 3.555056 3.567997 28 C 4.603185 4.771011 3.793503 4.696195 4.572113 29 C 4.614872 5.106156 4.334260 5.072571 5.081144 30 C 3.982041 4.384015 3.832055 4.406793 4.702418 31 C 3.266227 3.081927 2.546905 3.134055 3.707950 32 H 3.123147 4.454085 5.118988 6.635854 7.563640 33 H 1.077243 2.824373 3.702356 4.709079 5.898143 34 H 4.704623 2.636444 1.919520 2.479564 3.009417 35 H 4.634442 2.753591 2.157482 1.089609 2.153866 36 H 7.918818 5.584707 5.821983 4.936895 5.688617 37 H 8.707548 6.489464 6.815473 6.306811 7.009146 38 H 10.311718 8.253885 8.534807 8.253650 8.805305 39 H 9.001716 7.131007 6.870033 7.025364 7.144847 40 H 7.110046 4.979891 4.552439 4.566408 4.737570 41 H 4.531214 3.894718 2.722396 3.780377 3.654319 42 H 5.438255 6.153159 5.413612 6.115857 6.037397 43 H 4.437411 5.042183 4.676268 5.095384 5.453647 44 H 2.639255 1.086293 2.183254 2.663872 4.134555 45 H 3.272452 1.087350 2.157229 2.846456 4.213101 46 H 6.183643 4.175021 2.772080 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818372 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964673 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427011 2.791362 24 C 5.521179 4.938349 3.753450 2.446544 2.417684 25 C 4.140545 3.761300 2.479089 3.709139 1.398283 26 C 3.835225 6.192009 5.722789 10.258272 6.734838 27 C 4.828130 7.187935 6.530317 10.534421 7.363129 28 C 6.071585 8.466925 7.874923 11.877303 8.739329 29 C 6.522918 8.911641 8.507867 12.898904 9.517926 30 C 5.829157 8.135069 7.910535 12.682324 9.047117 31 C 4.500092 6.782013 6.560212 11.426449 7.714708 32 H 7.059194 8.501313 7.732655 10.104580 8.038597 33 H 5.474143 7.182659 7.017629 11.440401 8.010770 34 H 2.470423 4.214251 3.203603 7.088305 3.802835 35 H 2.117631 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718491 2.721968 4.570563 2.155806 38 H 6.851477 5.050259 4.634624 2.667530 3.396653 39 H 6.157533 5.876048 4.619403 2.667716 3.397224 40 H 3.756312 4.032635 2.677027 4.580286 2.144395 41 H 4.847980 7.102677 6.268749 9.801514 6.920588 42 H 7.580112 9.971403 9.579876 13.921225 10.586382 43 H 6.474586 8.684624 8.601605 13.555095 9.808999 44 H 3.044613 4.662543 4.599589 9.535402 5.744005 45 H 2.631751 3.929834 3.455183 7.854321 4.314510 46 H 2.745160 4.782410 4.140498 8.473150 5.014424 47 H 2.699096 4.526510 4.395813 9.382232 5.560882 48 H 3.427877 5.713619 5.374984 10.150572 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015541 9.053888 8.999617 7.885104 6.674500 27 C 8.706684 9.619028 9.369461 8.139136 7.046845 28 C 10.083670 11.000514 10.733011 9.484344 8.412937 29 C 10.820411 11.834007 11.694290 10.505180 9.356479 30 C 10.279621 11.387073 11.407701 10.316563 9.085725 31 C 8.923629 10.050468 10.126513 9.085014 7.826033 32 H 8.965839 9.529518 9.243828 8.345781 7.704966 33 H 8.978187 10.028524 10.214726 9.380392 8.252641 34 H 5.149302 6.027674 5.844191 4.703434 3.517947 35 H 6.802464 8.064199 8.377844 7.511501 6.139670 36 H 2.909845 4.235143 5.267311 5.289038 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286476 9.087160 8.705459 7.418715 6.423847 42 H 11.894972 12.899908 12.734426 11.525909 10.396922 43 H 10.990483 12.148147 12.253543 11.212367 9.951694 44 H 6.707935 7.877676 8.206635 7.445516 6.197687 45 H 5.310450 6.355969 6.568113 5.796673 4.630904 46 H 6.362759 7.338491 7.212654 6.061745 4.842037 47 H 6.749238 7.894690 8.044749 7.085136 5.784556 48 H 7.780715 8.868346 8.852770 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138723 5.137735 5.713001 6.259773 6.255339 33 H 3.393805 4.307358 4.736991 4.448373 3.557905 34 H 3.181748 3.591564 4.973218 5.854986 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234994 8.256614 9.528872 9.938509 9.113505 37 H 8.326238 9.154264 10.513618 11.135744 10.472755 38 H 10.034508 10.646478 12.028871 12.830302 12.335228 39 H 8.101111 8.172886 9.469782 10.584756 10.536183 40 H 5.845696 6.097755 7.445962 8.444785 8.270241 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898868 4.197632 5.176197 5.236978 4.263421 45 H 3.443757 4.433333 5.668850 6.124755 5.451766 46 H 3.360050 3.611753 4.716647 5.485275 5.324362 47 H 3.995960 4.611084 5.522631 5.913006 5.448150 48 H 2.664148 3.038889 3.795305 4.214927 3.949898 31 32 33 34 35 31 C 0.000000 32 H 5.717718 0.000000 33 H 2.931966 4.152748 0.000000 34 H 4.416209 5.388165 5.246175 0.000000 35 H 2.804243 7.004616 4.399272 3.488799 0.000000 36 H 7.763645 9.348729 8.016737 5.250623 5.199768 37 H 9.098678 9.414655 9.050747 5.696852 6.828812 38 H 10.984077 10.350835 10.832899 7.057681 8.936622 39 H 9.377389 8.350055 9.752878 4.963961 8.038074 40 H 7.067305 7.169716 7.724713 2.691085 5.585020 41 H 3.358320 5.064674 5.006632 3.154342 4.414026 42 H 3.376735 6.943365 5.222139 6.904328 5.947148 43 H 2.129379 6.934066 3.785010 6.532446 4.530450 44 H 2.971941 5.153367 2.541330 3.533704 2.451204 45 H 4.131000 4.682240 3.705225 2.395405 3.255563 46 H 4.353285 7.438484 6.391922 2.552961 3.054030 47 H 4.500956 8.579704 6.691640 3.837357 2.508585 48 H 3.199581 7.595313 5.774892 3.652638 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175932 8.844831 10.138307 7.348492 5.422760 42 H 10.993712 12.213749 13.900977 11.566773 9.466305 43 H 9.610300 11.099052 13.062623 11.485741 9.182456 44 H 5.522561 6.719413 8.685104 7.983123 5.777196 45 H 4.826461 5.503075 7.206551 6.318479 4.272241 46 H 5.800028 6.802181 8.358553 6.287337 3.970837 47 H 5.429683 6.936653 8.818362 7.499754 5.133080 48 H 6.718208 8.072420 9.857039 7.990533 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657600 6.246443 4.715542 0.000000 45 H 4.478309 7.181638 6.118505 1.767090 0.000000 46 H 3.371537 6.436943 6.187941 4.651627 4.331887 47 H 4.720235 6.816450 6.074750 4.766730 4.906394 48 H 3.315813 5.104022 4.705309 4.427658 4.776957 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389102 0.0704137 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 3134.6472800502 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6074280202 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000039 -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 948. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3250. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000133 0.000005667 0.000002264 2 9 0.000002911 0.000004247 0.000002025 3 9 -0.000002772 -0.000002417 -0.000001225 4 8 -0.000000998 -0.000001393 -0.000000747 5 7 0.000004396 -0.000001616 0.000000240 6 7 0.000004386 -0.000003537 -0.000000863 7 7 0.000007800 -0.000003098 -0.000000365 8 7 -0.000001361 0.000001256 0.000000244 9 7 -0.000003568 -0.000007524 -0.000003277 10 6 0.000006231 -0.000004399 -0.000001154 11 6 0.000006586 -0.000001122 0.000000485 12 6 0.000003225 0.000000759 0.000000630 13 6 0.000000060 0.000000852 0.000000417 14 6 -0.000001078 0.000003135 0.000000986 15 6 -0.000004038 0.000003363 0.000000752 16 6 -0.000000898 0.000003296 0.000001111 17 6 -0.000000245 0.000004082 0.000001587 18 6 -0.000001169 0.000001696 0.000000555 19 6 -0.000003327 -0.000005800 -0.000002747 20 6 -0.000001618 -0.000000270 -0.000000334 21 6 -0.000000860 -0.000000020 -0.000000107 22 6 -0.000001380 -0.000001912 -0.000000845 23 6 -0.000002629 -0.000004024 -0.000001802 24 6 -0.000003414 -0.000004218 -0.000002033 25 6 -0.000003000 -0.000002323 -0.000001279 26 6 0.000000092 0.000000799 0.000000387 27 6 -0.000001333 -0.000000829 -0.000000450 28 6 -0.000001334 -0.000000681 -0.000000632 29 6 -0.000000074 0.000000976 0.000000472 30 6 0.000001340 0.000002726 0.000001283 31 6 0.000001505 0.000002591 0.000001142 32 1 0.000006528 -0.000006729 -0.000001767 33 1 0.000006800 0.000000934 0.000001132 34 1 -0.000001368 -0.000001194 -0.000000613 35 1 -0.000000070 0.000004748 0.000001820 36 1 0.000000120 0.000004837 0.000001848 37 1 0.000000165 0.000001553 0.000000608 38 1 -0.000000780 -0.000001708 -0.000000790 39 1 -0.000004441 -0.000005850 -0.000002793 40 1 -0.000003525 -0.000002517 -0.000001421 41 1 -0.000002250 -0.000002309 -0.000001110 42 1 -0.000000177 0.000001046 0.000000391 43 1 0.000002427 0.000004159 0.000001891 44 1 0.000004178 0.000002377 0.000001449 45 1 0.000003109 0.000000049 0.000000374 46 1 -0.000005047 0.000001770 0.000000064 47 1 -0.000005001 0.000005063 0.000001352 48 1 -0.000004237 0.000003506 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007800 RMS 0.000002798 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 0.000000068 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= 5.46D-12 DEPred=-2.70D-11 R=-2.02D-01 Trust test=-2.02D-01 RLast= 1.42D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-7.66810313D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47447 0.52553 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001817 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 -0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 -0.00000 0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 0.00000 -0.00000 1.92942 A43 2.10524 0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 -0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 -0.00000 0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 -0.00000 0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 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0.00001 -0.85111 D7 -2.93437 0.00000 0.00001 -0.00000 0.00001 -2.93436 D8 0.00645 -0.00000 -0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 -0.00000 0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34744 -0.00000 -0.00002 -0.00000 -0.00002 -1.34747 D15 2.79715 -0.00000 -0.00002 -0.00000 -0.00002 2.79713 D16 0.75018 -0.00000 -0.00002 -0.00000 -0.00002 0.75015 D17 1.70794 -0.00000 -0.00002 -0.00000 -0.00002 1.70791 D18 -0.43065 -0.00000 -0.00002 -0.00000 -0.00002 -0.43068 D19 -2.47763 -0.00000 -0.00002 -0.00000 -0.00002 -2.47765 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 -0.00000 0.00000 -3.13500 D24 0.00589 -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 0.000018 0.000004 NO Predicted change in Energy=-2.401763D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103189 6.706961 2 9 0 -1.697968 11.030857 3.033319 3 9 0 2.321142 9.169679 -0.074241 4 8 0 1.177308 8.315302 4.492339 5 7 0 1.079648 11.286665 4.980768 6 7 0 2.365452 11.070315 5.325500 7 7 0 2.158581 13.025056 4.211877 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015015 12.028599 10 6 0 2.968308 12.140084 4.844108 11 6 0 0.977259 12.448359 4.315572 12 6 0 0.046918 10.313800 5.240856 13 6 0 0.063483 9.133607 4.239505 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262505 7.089584 3.487093 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170525 7.374864 8.072293 18 6 0 -0.877203 7.027843 7.795476 19 6 0 2.820724 4.525158 11.313076 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209368 6.270738 10.078594 22 6 0 0.686366 5.659833 10.934075 23 6 0 1.889804 5.153205 10.432561 24 6 0 2.181361 5.264841 9.070386 25 6 0 1.275700 5.875487 8.223217 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221333 9.171604 1.995010 28 6 0 1.317702 9.627941 0.693629 29 6 0 0.424063 10.533391 0.153382 30 6 0 -0.604300 11.000360 0.960183 31 6 0 -0.697942 10.542412 2.259043 32 1 0 4.029004 12.289435 4.960273 33 1 0 0.037492 12.824266 3.946809 34 1 0 0.991857 7.854064 5.328288 35 1 0 -2.085134 8.975082 4.125311 36 1 0 -2.727355 7.232234 8.982022 37 1 0 -1.127571 6.672525 10.482515 38 1 0 0.464491 5.577936 11.988014 39 1 0 3.110665 4.872304 8.683982 40 1 0 1.494894 5.956688 7.169175 41 1 0 1.937672 8.464719 2.381699 42 1 0 0.534553 10.864832 -0.868151 43 1 0 -1.328843 11.713579 0.596339 44 1 0 -0.907552 10.831519 5.209448 45 1 0 0.199144 9.921034 6.243299 46 1 0 -0.412085 6.452172 3.721662 47 1 0 -2.178035 6.518119 3.627608 48 1 0 -1.197673 7.387411 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382605 3.401933 5.619257 3.012822 0.000000 6 N 6.201973 4.665515 5.724647 3.113830 1.348680 7 N 7.487697 4.498755 5.767249 4.819059 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523556 9 N 9.328373 12.568327 13.214635 9.002578 10.430042 10 C 7.364382 5.126741 5.782066 4.237969 2.077026 11 C 6.297017 3.287905 5.641474 4.141670 1.342573 12 C 3.966841 2.903793 5.893332 2.414965 1.442444 13 C 3.993452 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752973 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243466 9.474305 4.990840 5.951751 18 C 2.538386 6.275024 8.760669 4.097473 5.467121 19 C 8.171588 11.458493 12.308214 7.974237 9.425892 20 C 3.975442 7.546959 9.488468 4.771022 6.242612 21 C 4.688198 8.631950 10.857596 6.108139 7.266974 22 C 6.059624 9.846567 11.669384 6.984876 8.201083 23 C 6.749036 10.107803 11.256598 6.767034 8.246073 24 C 6.283987 9.205559 9.944420 5.592132 7.362140 25 C 4.971896 7.896555 8.988462 4.458904 6.311320 26 C 5.204110 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602999 29 C 7.740922 3.611721 2.347430 4.930907 4.929592 30 C 6.833825 2.344127 3.602726 4.781191 4.368381 31 C 5.531205 1.355778 4.055056 3.669359 3.334895 32 H 8.283869 6.172145 6.164090 4.913742 3.115231 33 H 6.208950 2.657555 5.894057 4.682685 2.125883 34 H 4.138777 4.753320 5.717094 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132758 10.547839 6.047866 6.851402 37 H 4.410473 8.649331 11.383079 6.625209 7.512078 38 H 6.753045 10.705005 12.721861 8.011642 9.059221 39 H 7.106785 9.642651 9.787607 5.758643 7.680029 40 H 4.915173 7.283328 7.966999 3.581811 5.776695 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889391 43 H 7.269889 2.557584 4.499277 5.745250 5.020588 44 H 3.696821 2.323796 6.411204 3.345480 2.051443 45 H 3.624949 3.890336 6.706618 2.569249 2.057722 46 H 4.223796 4.805379 5.409644 2.567365 5.213725 47 H 3.538338 4.576948 6.401332 3.903326 5.931490 48 H 4.648433 3.724850 4.678740 3.271837 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688059 0.000000 9 N 9.806974 12.012244 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862974 0.000000 11 C 2.201372 1.318656 5.760545 11.720535 2.082946 12 C 2.440303 3.587315 3.289160 9.910092 3.468032 13 C 3.198325 4.419680 2.953895 9.960677 4.224033 14 C 4.643580 5.818272 2.463264 10.008186 5.715101 15 C 5.691048 6.889046 3.133090 10.287445 6.726724 16 C 4.971774 6.463466 1.301534 8.865646 6.189100 17 C 6.463461 8.097447 2.300813 7.744383 7.715965 18 C 5.740834 7.617396 1.376349 6.843739 7.045108 19 C 8.882422 11.095662 6.465061 1.159412 9.992818 20 C 6.220465 8.289007 2.455742 5.377784 7.515796 21 C 7.228938 9.254532 3.729602 4.819513 8.482140 22 C 7.971747 10.079774 4.867797 3.501345 9.180882 23 C 7.830741 10.036692 5.070827 2.586423 9.011684 24 C 6.910976 9.155685 4.228669 3.501574 8.108617 25 C 6.047360 8.245402 2.849238 4.820629 7.316316 26 C 3.621371 4.165714 4.409969 11.310402 4.258620 27 C 4.000785 4.543349 5.167453 11.524439 4.470029 28 C 4.963109 4.962412 6.510140 12.848778 5.124631 29 C 5.550503 5.068365 7.178638 13.908677 5.572931 30 C 5.280180 4.722966 6.658394 13.740032 5.398830 31 C 4.366488 4.258733 5.336326 12.503064 4.761986 32 H 2.094528 2.144695 6.882990 10.891809 1.077439 33 H 3.224364 2.146997 6.088925 12.467824 3.140531 34 H 3.497290 5.417266 1.961385 8.143442 4.744550 35 H 5.063415 5.866762 3.314894 10.914416 6.005930 36 H 7.351033 8.954520 3.340553 7.705683 8.581952 37 H 7.624734 9.511800 4.075892 5.620153 8.857881 38 H 8.841321 10.899441 5.825718 3.483151 10.018296 39 H 7.088729 9.347382 4.861800 3.484095 8.221041 40 H 5.505106 7.690768 2.492031 5.632001 6.768402 41 H 3.954503 4.918843 4.919463 10.749422 4.542464 42 H 6.461867 5.754191 8.247112 14.916531 6.338717 43 H 6.035443 5.191745 7.413520 14.629838 6.057306 44 H 3.283754 3.899733 3.763640 10.633773 4.107080 45 H 2.618414 4.195357 2.695673 8.930899 3.814471 46 H 5.622655 7.074703 2.924637 9.531950 6.711131 47 H 6.651962 7.841418 3.442843 10.486329 7.718239 48 H 5.879925 6.795551 4.132813 11.228158 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644506 4.772237 3.903890 4.682942 18 C 6.703041 4.263520 4.238404 3.656516 4.326019 19 C 10.730356 8.835962 8.881193 8.881432 9.192119 20 C 7.544413 5.242685 5.249833 4.912717 5.438192 21 C 8.531325 6.309972 6.508874 6.131033 6.725139 22 C 9.485424 7.381127 7.567850 7.321310 7.829421 23 C 9.563972 7.548627 7.585051 7.508322 7.869317 24 C 8.698336 6.686788 6.541420 6.558244 6.809043 25 C 7.652542 5.486621 5.287228 5.200079 5.508847 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022649 3.635847 2.525830 3.555054 3.567992 28 C 4.603166 4.771013 3.793503 4.696193 4.572107 29 C 4.614862 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702338 4.709074 5.898127 34 H 4.704610 2.636447 1.919520 2.479562 3.009415 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918830 5.584707 5.821981 4.936895 5.688618 37 H 8.707569 6.489476 6.815476 6.306813 7.009142 38 H 10.311741 8.253903 8.534811 8.253651 8.805297 39 H 9.001724 7.131027 6.870037 7.025360 7.144831 40 H 7.110048 4.979907 4.552441 4.566404 4.737556 41 H 4.531186 3.894719 2.722396 3.780376 3.654316 42 H 5.438247 6.153161 5.413612 6.115855 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835225 6.192008 5.722789 10.258273 6.734839 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071582 8.466922 7.874919 11.877294 8.739323 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426454 7.714713 32 H 7.059184 8.501284 7.732631 10.104555 8.038571 33 H 5.474153 7.182684 7.017651 11.440431 8.010794 34 H 2.470419 4.214245 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032635 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268742 9.801501 6.920578 42 H 7.580111 9.971403 9.579874 13.921219 10.586379 43 H 6.474587 8.684629 8.601609 13.555101 9.809004 44 H 3.044626 4.662559 4.599611 9.535434 5.744032 45 H 2.631744 3.929826 3.455189 7.854349 4.314527 46 H 2.745161 4.782412 4.140494 8.473134 5.014415 47 H 2.699094 4.526510 4.395805 9.382212 5.560869 48 H 3.427876 5.713620 5.374980 10.150560 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885103 6.674499 27 C 8.706679 9.619023 9.369453 8.139128 7.046837 28 C 10.083666 11.000508 10.733003 9.484334 8.412928 29 C 10.820411 11.834006 11.694286 10.505174 9.356473 30 C 10.279626 11.387078 11.407704 10.316563 9.085724 31 C 8.923636 10.050475 10.126518 9.085017 7.826035 32 H 8.965808 9.529488 9.243802 8.345761 7.704947 33 H 8.978221 10.028559 10.214755 9.380411 8.252657 34 H 5.149298 6.027671 5.844189 4.703434 3.517946 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286467 9.087149 8.705447 7.418702 6.423836 42 H 11.894972 12.899907 12.734421 11.525901 10.396915 43 H 10.990492 12.148156 12.253549 11.212369 9.951695 44 H 6.707964 7.877707 8.206666 7.445544 6.197713 45 H 5.310464 6.355988 6.568138 5.796701 4.630928 46 H 6.362750 7.338480 7.212639 6.061729 4.842022 47 H 6.749227 7.894675 8.044730 7.085115 5.784538 48 H 7.780710 8.868338 8.852759 7.736736 6.467192 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138752 5.137769 5.713052 6.259831 6.255392 33 H 3.393771 4.307312 4.736941 4.448329 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256611 9.528869 9.938509 9.113508 37 H 8.326240 9.154261 10.513616 11.135746 10.472763 38 H 10.034511 10.646473 12.028866 12.830303 12.335235 39 H 8.101110 8.172876 9.469769 10.584747 10.536180 40 H 5.845693 6.097746 7.445951 8.444776 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360044 3.611743 4.716636 5.485264 5.324352 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416209 5.388154 5.246160 0.000000 35 H 2.804243 7.004626 4.399276 3.488798 0.000000 36 H 7.763648 9.348696 8.016767 5.250617 5.199770 37 H 9.098686 9.414621 9.050787 5.696847 6.828817 38 H 10.984085 10.350801 10.832940 7.057678 8.936626 39 H 9.377390 8.350040 9.752891 4.963962 8.038072 40 H 7.067304 7.169703 7.724719 2.691086 5.585016 41 H 3.358320 5.064698 5.006586 3.154339 4.414026 42 H 3.376735 6.943429 5.222096 6.904326 5.947149 43 H 2.129379 6.934123 3.784990 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395413 3.255553 46 H 4.353278 7.438484 6.391900 2.552959 3.054030 47 H 4.500953 8.579709 6.691632 3.837353 2.508586 48 H 3.199574 7.595332 5.774869 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263639 0.000000 38 H 4.686211 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175926 8.844823 10.138297 7.348478 5.422748 42 H 10.993712 12.213751 13.900976 11.566763 9.466295 43 H 9.610305 11.099064 13.062634 11.485741 9.182454 44 H 5.522576 6.719440 8.685136 7.983151 5.777219 45 H 4.826452 5.503084 7.206570 6.318510 4.272266 46 H 5.800030 6.802176 8.358543 6.287318 3.970820 47 H 5.429683 6.936646 8.818348 7.499731 5.133060 48 H 6.718208 8.072418 9.857032 7.990518 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371529 6.436931 6.187931 4.651631 4.331888 47 H 4.720232 6.816443 6.074745 4.766735 4.906388 48 H 3.315815 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469014273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070494058 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000021 0.000005 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1647. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2917 937. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000112 0.000005689 0.000002199 2 9 0.000002891 0.000004297 0.000002015 3 9 -0.000002756 -0.000002413 -0.000001265 4 8 -0.000001073 -0.000001330 -0.000000649 5 7 0.000004798 -0.000001168 0.000000052 6 7 0.000004671 -0.000003761 -0.000000887 7 7 0.000007271 -0.000003063 -0.000000293 8 7 -0.000001449 0.000001259 0.000000336 9 7 -0.000003653 -0.000007442 -0.000003329 10 6 0.000006233 -0.000004807 -0.000001015 11 6 0.000006427 -0.000000867 0.000000411 12 6 0.000003117 0.000000550 0.000000613 13 6 0.000000269 0.000000734 0.000000328 14 6 -0.000001136 0.000003177 0.000001096 15 6 -0.000004047 0.000003389 0.000000813 16 6 -0.000000922 0.000003176 0.000001112 17 6 -0.000000253 0.000004030 0.000001514 18 6 -0.000001079 0.000001701 0.000000529 19 6 -0.000003150 -0.000005943 -0.000002611 20 6 -0.000001639 -0.000000239 -0.000000285 21 6 -0.000000878 -0.000000026 -0.000000146 22 6 -0.000001431 -0.000001858 -0.000000885 23 6 -0.000002682 -0.000003976 -0.000001899 24 6 -0.000003436 -0.000004211 -0.000002085 25 6 -0.000002924 -0.000002356 -0.000001256 26 6 0.000000196 0.000000836 0.000000339 27 6 -0.000001265 -0.000000860 -0.000000495 28 6 -0.000001334 -0.000000769 -0.000000421 29 6 -0.000000071 0.000001035 0.000000382 30 6 0.000001360 0.000002759 0.000001208 31 6 0.000001414 0.000002647 0.000001193 32 1 0.000006608 -0.000006695 -0.000001787 33 1 0.000006882 0.000000878 0.000001203 34 1 -0.000001333 -0.000001179 -0.000000618 35 1 -0.000000120 0.000004767 0.000001819 36 1 0.000000121 0.000004853 0.000001891 37 1 0.000000167 0.000001562 0.000000624 38 1 -0.000000786 -0.000001710 -0.000000740 39 1 -0.000004437 -0.000005844 -0.000002791 40 1 -0.000003516 -0.000002525 -0.000001401 41 1 -0.000002311 -0.000002256 -0.000001158 42 1 -0.000000183 0.000001058 0.000000378 43 1 0.000002426 0.000004160 0.000001904 44 1 0.000004062 0.000002354 0.000001400 45 1 0.000003137 0.000000068 0.000000424 46 1 -0.000005053 0.000001767 0.000000067 47 1 -0.000005002 0.000005046 0.000001337 48 1 -0.000004241 0.000003506 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007442 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000019 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= -1.91D-11 DEPred=-2.40D-11 R= 7.95D-01 Trust test= 7.95D-01 RLast= 7.47D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.83063152D-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= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001178 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -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 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.034965D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902587 8.103181 6.706956 2 9 0 -1.697961 11.030861 3.033329 3 9 0 2.321139 9.169684 -0.074245 4 8 0 1.177309 8.315290 4.492333 5 7 0 1.079653 11.286659 4.980766 6 7 0 2.365462 11.070304 5.325471 7 7 0 2.158571 13.025060 4.211879 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577041 4.015030 12.028610 10 6 0 2.968310 12.140079 4.844083 11 6 0 0.977251 12.448362 4.315588 12 6 0 0.046926 10.313790 5.240858 13 6 0 0.063486 9.133601 4.239503 14 6 0 -1.258129 8.319257 4.395879 15 6 0 -1.262509 7.089583 3.487089 16 6 0 -1.427898 7.895375 5.824321 17 6 0 -2.170529 7.374856 8.072289 18 6 0 -0.877205 7.027839 7.795474 19 6 0 2.820723 4.525169 11.313084 20 6 0 0.069097 6.385311 8.712490 21 6 0 -0.209372 6.270737 10.078594 22 6 0 0.686362 5.659837 10.934077 23 6 0 1.889803 5.153212 10.432567 24 6 0 2.181362 5.264847 9.070392 25 6 0 1.275701 5.875490 8.223221 26 6 0 0.192757 9.629652 2.811895 27 6 0 1.221332 9.171603 1.995007 28 6 0 1.317702 9.627945 0.693628 29 6 0 0.424065 10.533402 0.153386 30 6 0 -0.604295 11.000370 0.960191 31 6 0 -0.697937 10.542416 2.259049 32 1 0 4.029008 12.289429 4.960231 33 1 0 0.037478 12.824274 3.946847 34 1 0 0.991858 7.854053 5.328283 35 1 0 -2.085132 8.975082 4.125310 36 1 0 -2.727359 7.232226 8.982017 37 1 0 -1.127578 6.672522 10.482512 38 1 0 0.464485 5.577940 11.988016 39 1 0 3.110668 4.872314 8.683991 40 1 0 1.494897 5.956690 7.169179 41 1 0 1.937670 8.464714 2.381692 42 1 0 0.534554 10.864847 -0.868145 43 1 0 -1.328837 11.713594 0.596351 44 1 0 -0.907544 10.831508 5.209459 45 1 0 0.199160 9.921021 6.243299 46 1 0 -0.412091 6.452167 3.721658 47 1 0 -2.178041 6.518121 3.627603 48 1 0 -1.197675 7.387412 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784556 0.000000 5 N 5.382611 3.401923 5.619253 3.012828 0.000000 6 N 6.201988 4.665499 5.724619 3.113829 1.348680 7 N 7.487698 4.498739 5.767254 4.819073 2.185702 8 N 2.551101 5.225473 7.390733 2.793672 4.523555 9 N 9.328373 12.568318 13.214646 9.002579 10.430035 10 C 7.364393 5.126722 5.782045 4.237974 2.077026 11 C 6.297014 3.287895 5.641489 4.141684 1.342573 12 C 3.966846 2.903792 5.893331 2.414966 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789335 2.437351 3.822668 15 C 3.752970 3.991138 5.463739 2.909568 5.033114 16 C 1.731166 4.206405 7.104381 2.955947 4.301186 17 C 1.711870 6.243462 9.474308 4.990844 5.951756 18 C 2.538386 6.275018 8.760673 4.097475 5.467122 19 C 8.171588 11.458485 12.308224 7.974238 9.425886 20 C 3.975442 7.546952 9.488474 4.771024 6.242611 21 C 4.688197 8.631943 10.857602 6.108142 7.266974 22 C 6.059623 9.846559 11.669391 6.984879 8.201080 23 C 6.749036 10.107795 11.256607 6.767035 8.246069 24 C 6.283987 9.205552 9.944429 5.592133 7.362134 25 C 4.971896 7.896549 8.988470 4.458905 6.311315 26 C 5.204111 2.363733 3.615437 2.349629 2.869887 27 C 6.352221 3.613478 2.343370 2.640426 3.661733 28 C 7.503056 4.066521 1.344068 4.021558 4.602993 29 C 7.740922 3.611721 2.347430 4.930908 4.929582 30 C 6.833824 2.344127 3.602726 4.781191 4.368370 31 C 5.531205 1.355778 4.055056 3.669359 3.334886 32 H 8.283883 6.172124 6.164056 4.913745 3.115231 33 H 6.208938 2.657554 5.894092 4.682703 2.125883 34 H 4.138781 4.753319 5.717095 0.972596 3.451268 35 H 2.844880 2.359778 6.090103 3.348664 4.011365 36 H 2.442369 7.132754 10.547841 6.047869 6.851407 37 H 4.410472 8.649323 11.383084 6.625213 7.512080 38 H 6.753044 10.704996 12.721868 8.011646 9.059219 39 H 7.106786 9.642645 9.787617 5.758642 7.680021 40 H 4.915174 7.283323 7.967007 3.581810 5.776689 41 H 6.501285 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889382 43 H 7.269887 2.557584 4.499278 5.745250 5.020576 44 H 3.696818 2.323799 6.411207 3.345479 2.051442 45 H 3.624963 3.890337 6.706614 2.569247 2.057723 46 H 4.223792 4.805382 5.409651 2.567364 5.213728 47 H 3.538333 4.576949 6.401334 3.903325 5.931489 48 H 4.648431 3.724854 4.678741 3.271833 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850201 6.688061 0.000000 9 N 9.806981 12.012243 7.606818 0.000000 10 C 1.318931 1.355931 6.152076 10.862983 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289154 9.910079 3.468032 13 C 3.198318 4.419683 2.953894 9.960674 4.224031 14 C 4.643578 5.818271 2.463265 10.008188 5.715099 15 C 5.691042 6.889049 3.133093 10.287454 6.726721 16 C 4.971781 6.463466 1.301534 8.865647 6.189105 17 C 6.463479 8.097449 2.300813 7.744383 7.715979 18 C 5.740848 7.617398 1.376349 6.843739 7.045119 19 C 8.882430 11.095661 6.465062 1.159412 9.992828 20 C 6.220478 8.289008 2.455742 5.377784 7.515807 21 C 7.228955 9.254533 3.729602 4.819513 8.482155 22 C 7.971762 10.079775 4.867797 3.501345 9.180896 23 C 7.830751 10.036692 5.070827 2.586423 9.011695 24 C 6.910980 9.155685 4.228670 3.501574 8.108624 25 C 6.047365 8.245403 2.849238 4.820629 7.316323 26 C 3.621351 4.165714 4.409969 11.310402 4.258606 27 C 4.000762 4.543355 5.167455 11.524444 4.470014 28 C 4.963081 4.962413 6.510142 12.848784 5.124608 29 C 5.550473 5.068357 7.178639 13.908679 5.572902 30 C 5.280153 4.722952 6.658393 13.740031 5.398802 31 C 4.366466 4.258722 5.336325 12.503061 4.761964 32 H 2.094528 2.144695 6.883000 10.891828 1.077439 33 H 3.224365 2.146996 6.088918 12.467806 3.140531 34 H 3.497294 5.417277 1.961387 8.143443 4.744558 35 H 5.063411 5.866757 3.314893 10.914415 6.005924 36 H 7.351054 8.954522 3.340553 7.705683 8.581968 37 H 7.624755 9.511801 4.075892 5.620153 8.857899 38 H 8.841339 10.899441 5.825718 3.483151 10.018312 39 H 7.088728 9.347382 4.861800 3.484095 8.221045 40 H 5.505105 7.690769 2.492032 5.632002 6.768406 41 H 3.954484 4.918856 4.919466 10.749431 4.542456 42 H 6.461835 5.754181 8.247114 14.916535 6.338686 43 H 6.035415 5.191724 7.413518 14.629834 6.057276 44 H 3.283756 3.899731 3.763627 10.633753 4.107080 45 H 2.618420 4.195357 2.695667 8.930881 3.814475 46 H 5.622651 7.074711 2.924641 9.531960 6.711132 47 H 6.651958 7.841418 3.442848 10.486342 7.718236 48 H 5.879912 6.795552 4.132816 11.228167 6.761118 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866809 3.896902 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503812 1.499648 2.477763 17 C 7.054203 4.644507 4.772238 3.903890 4.682942 18 C 6.703036 4.263515 4.238403 3.656516 4.326021 19 C 10.730346 8.835950 8.881191 8.881433 9.192128 20 C 7.544407 5.242677 5.249832 4.912718 5.438197 21 C 8.531317 6.309965 6.508872 6.131033 6.725143 22 C 9.485415 7.381118 7.567848 7.321311 7.829426 23 C 9.563964 7.548616 7.585049 7.508323 7.869324 24 C 8.698329 6.686775 6.541417 6.558245 6.809051 25 C 7.652537 5.486609 5.287226 5.200080 5.508855 26 C 3.289627 2.527681 1.516853 2.516190 3.004270 27 C 4.022664 3.635846 2.525830 3.555055 3.567994 28 C 4.603178 4.771012 3.793503 4.696194 4.572110 29 C 4.614868 5.106157 4.334260 5.072570 5.081141 30 C 3.982041 4.384015 3.832055 4.406792 4.702415 31 C 3.266227 3.081928 2.546905 3.134054 3.707948 32 H 3.123147 4.454085 5.118990 6.635855 7.563643 33 H 1.077243 2.824373 3.702350 4.709077 5.898137 34 H 4.704619 2.636446 1.919520 2.479563 3.009416 35 H 4.634444 2.753590 2.157482 1.089609 2.153866 36 H 7.918824 5.584708 5.821982 4.936895 5.688617 37 H 8.707560 6.489471 6.815475 6.306812 7.009144 38 H 10.311730 8.253894 8.534809 8.253651 8.805301 39 H 9.001718 7.131013 6.870033 7.025362 7.144841 40 H 7.110045 4.979895 4.552438 4.566406 4.737565 41 H 4.531204 3.894719 2.722396 3.780376 3.654317 42 H 5.438252 6.153159 5.413612 6.115856 6.037393 43 H 4.437414 5.042184 4.676268 5.095384 5.453644 44 H 2.639257 1.086292 2.183255 2.663874 4.134556 45 H 3.272453 1.087350 2.157229 2.846454 4.213100 46 H 6.183638 4.175021 2.772079 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818369 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258273 6.734838 27 C 4.828129 7.187933 6.530315 10.534418 7.363127 28 C 6.071584 8.466924 7.874921 11.877299 8.739326 29 C 6.522918 8.911641 8.507866 12.898902 9.517925 30 C 5.829157 8.135070 7.910536 12.682325 9.047118 31 C 4.500092 6.782014 6.560213 11.426451 7.714710 32 H 7.059191 8.501304 7.732649 10.104574 8.038590 33 H 5.474147 7.182669 7.017638 11.440413 8.010780 34 H 2.470422 4.214249 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667716 3.397224 40 H 3.756311 4.032635 2.677027 4.580286 2.144395 41 H 4.847979 7.102675 6.268746 9.801509 6.920584 42 H 7.580111 9.971403 9.579875 13.921222 10.586381 43 H 6.474587 8.684626 8.601607 13.555097 9.809001 44 H 3.044618 4.662550 4.599597 9.535414 5.744016 45 H 2.631749 3.929833 3.455186 7.854332 4.314517 46 H 2.745161 4.782410 4.140496 8.473144 5.014420 47 H 2.699095 4.526509 4.395809 9.382224 5.560876 48 H 3.427877 5.713619 5.374982 10.150567 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053889 8.999617 7.885103 6.674499 27 C 8.706683 9.619027 9.369458 8.139132 7.046841 28 C 10.083669 11.000512 10.733008 9.484340 8.412933 29 C 10.820411 11.834007 11.694288 10.505177 9.356476 30 C 10.279623 11.387075 11.407702 10.316562 9.085724 31 C 8.923632 10.050471 10.126515 9.085014 7.826033 32 H 8.965832 9.529512 9.243822 8.345775 7.704960 33 H 8.978202 10.028539 10.214738 9.380399 8.252646 34 H 5.149301 6.027673 5.844191 4.703434 3.517946 35 H 6.802466 8.064201 8.377844 7.511500 6.139669 36 H 2.909845 4.235143 5.267312 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087156 8.705454 7.418709 6.423842 42 H 11.894973 12.899908 12.734424 11.525905 10.396919 43 H 10.990487 12.148151 12.253545 11.212367 9.951694 44 H 6.707947 7.877688 8.206647 7.445526 6.197696 45 H 5.310457 6.355978 6.568123 5.796683 4.630913 46 H 6.362755 7.338486 7.212648 6.061739 4.842031 47 H 6.749233 7.894683 8.044741 7.085128 5.784549 48 H 7.780713 8.868343 8.852765 7.736743 6.467198 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138733 5.137746 5.713018 6.259792 6.255357 33 H 3.393794 4.307343 4.736974 4.448358 3.557894 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234993 8.256613 9.528870 9.938509 9.113506 37 H 8.326240 9.154264 10.513618 11.135746 10.472759 38 H 10.034510 10.646477 12.028870 12.830303 12.335232 39 H 8.101110 8.172881 9.469776 10.584751 10.536181 40 H 5.845694 6.097750 7.445956 8.444780 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236976 4.263419 45 H 3.443758 4.433335 5.668851 6.124756 5.451767 46 H 3.360047 3.611748 4.716642 5.485270 5.324358 47 H 3.995959 4.611082 5.522629 5.913004 5.448148 48 H 2.664147 3.038888 3.795302 4.214923 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717731 0.000000 33 H 2.931957 4.152748 0.000000 34 H 4.416208 5.388162 5.246170 0.000000 35 H 2.804243 7.004619 4.399273 3.488799 0.000000 36 H 7.763646 9.348719 8.016749 5.250621 5.199769 37 H 9.098682 9.414648 9.050765 5.696851 6.828815 38 H 10.984081 10.350829 10.832917 7.057681 8.936624 39 H 9.377388 8.350049 9.752882 4.963961 8.038073 40 H 7.067303 7.169710 7.724714 2.691084 5.585018 41 H 3.358320 5.064682 5.006616 3.154341 4.414025 42 H 3.376735 6.943386 5.222125 6.904326 5.947148 43 H 2.129379 6.934085 3.785003 6.532446 4.530450 44 H 2.971940 5.153367 2.541333 3.533707 2.451205 45 H 4.131000 4.682238 3.705228 2.395408 3.255559 46 H 4.353282 7.438484 6.391914 2.552959 3.054030 47 H 4.500955 8.579705 6.691637 3.837354 2.508585 48 H 3.199578 7.595319 5.774884 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844829 10.138304 7.348485 5.422754 42 H 10.993712 12.213751 13.900977 11.566768 9.466300 43 H 9.610302 11.099058 13.062628 11.485740 9.182454 44 H 5.522568 6.719425 8.685118 7.983132 5.777203 45 H 4.826459 5.503082 7.206561 6.318489 4.272248 46 H 5.800029 6.802178 8.358548 6.287330 3.970831 47 H 5.429682 6.936649 8.818355 7.499746 5.133073 48 H 6.718207 8.072419 9.857036 7.990527 5.625124 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246441 4.715540 0.000000 45 H 4.478310 7.181639 6.118505 1.767090 0.000000 46 H 3.371532 6.436938 6.187937 4.651628 4.331888 47 H 4.720233 6.816447 6.074748 4.766732 4.906392 48 H 3.315813 5.104019 4.705306 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704136 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 3134.6471391433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072871158 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000011 -0.000003 0.000003 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000115 0.000005688 0.000002225 2 9 0.000002910 0.000004275 0.000002000 3 9 -0.000002741 -0.000002422 -0.000001266 4 8 -0.000001055 -0.000001343 -0.000000640 5 7 0.000004650 -0.000001352 0.000000127 6 7 0.000004464 -0.000003637 -0.000000821 7 7 0.000007508 -0.000003066 -0.000000356 8 7 -0.000001447 0.000001265 0.000000288 9 7 -0.000003663 -0.000007450 -0.000003352 10 6 0.000006254 -0.000004643 -0.000001070 11 6 0.000006486 -0.000001071 0.000000452 12 6 0.000003244 0.000000659 0.000000625 13 6 0.000000168 0.000000822 0.000000306 14 6 -0.000001110 0.000003180 0.000001058 15 6 -0.000004053 0.000003376 0.000000789 16 6 -0.000000897 0.000003190 0.000001117 17 6 -0.000000244 0.000004049 0.000001556 18 6 -0.000001104 0.000001698 0.000000520 19 6 -0.000003057 -0.000005993 -0.000002513 20 6 -0.000001627 -0.000000248 -0.000000292 21 6 -0.000000865 -0.000000019 -0.000000157 22 6 -0.000001501 -0.000001838 -0.000000843 23 6 -0.000002730 -0.000003958 -0.000001905 24 6 -0.000003412 -0.000004206 -0.000002166 25 6 -0.000002984 -0.000002325 -0.000001275 26 6 0.000000130 0.000000854 0.000000337 27 6 -0.000001324 -0.000000832 -0.000000430 28 6 -0.000001331 -0.000000732 -0.000000515 29 6 -0.000000090 0.000001028 0.000000406 30 6 0.000001326 0.000002738 0.000001284 31 6 0.000001501 0.000002581 0.000001169 32 1 0.000006577 -0.000006702 -0.000001764 33 1 0.000006842 0.000000906 0.000001144 34 1 -0.000001331 -0.000001195 -0.000000615 35 1 -0.000000096 0.000004744 0.000001828 36 1 0.000000123 0.000004849 0.000001876 37 1 0.000000172 0.000001560 0.000000622 38 1 -0.000000772 -0.000001718 -0.000000746 39 1 -0.000004420 -0.000005861 -0.000002786 40 1 -0.000003517 -0.000002527 -0.000001397 41 1 -0.000002278 -0.000002274 -0.000001144 42 1 -0.000000180 0.000001051 0.000000375 43 1 0.000002425 0.000004156 0.000001889 44 1 0.000004106 0.000002352 0.000001422 45 1 0.000003122 0.000000070 0.000000383 46 1 -0.000005054 0.000001767 0.000000064 47 1 -0.000005001 0.000005051 0.000001343 48 1 -0.000004241 0.000003503 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000200 RMS 0.000000040 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 3.87D-11 DEPred=-3.03D-12 R=-1.27D+01 Trust test=-1.27D+01 RLast= 4.87D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-3.33180751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002986 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000030 0.000004 NO Predicted change in Energy=-1.866711D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103205 6.706970 2 9 0 -1.697979 11.030851 3.033304 3 9 0 2.321147 9.169672 -0.074234 4 8 0 1.177309 8.315320 4.492349 5 7 0 1.079641 11.286676 4.980772 6 7 0 2.365435 11.070335 5.325542 7 7 0 2.158592 13.025051 4.211872 8 7 0 -0.480506 7.326303 6.511776 9 7 0 3.577043 4.014989 12.028582 10 6 0 2.968304 12.140094 4.844143 11 6 0 0.977267 12.448356 4.315549 12 6 0 0.046905 10.313815 5.240852 13 6 0 0.063479 9.133617 4.239507 14 6 0 -1.258130 8.319264 4.395884 15 6 0 -1.262498 7.089586 3.487099 16 6 0 -1.427897 7.895387 5.824328 17 6 0 -2.170519 7.374877 8.072300 18 6 0 -0.877200 7.027850 7.795479 19 6 0 2.820725 4.525138 11.313063 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209360 6.270740 10.078595 22 6 0 0.686374 5.659829 10.934071 23 6 0 1.889806 5.153192 10.432552 24 6 0 2.181357 5.264826 9.070375 25 6 0 1.275697 5.875479 8.223211 26 6 0 0.192752 9.629656 2.811895 27 6 0 1.221334 9.171606 1.995014 28 6 0 1.317704 9.627933 0.693631 29 6 0 0.424061 10.533375 0.153375 30 6 0 -0.604306 11.000344 0.960171 31 6 0 -0.697949 10.542405 2.259034 32 1 0 4.028996 12.289448 4.960334 33 1 0 0.037510 12.824254 3.946754 34 1 0 0.991855 7.854080 5.328297 35 1 0 -2.085137 8.975081 4.125311 36 1 0 -2.727347 7.232251 8.982031 37 1 0 -1.127558 6.672534 10.482519 38 1 0 0.464503 5.577934 11.988011 39 1 0 3.110657 4.872283 8.683968 40 1 0 1.494886 5.956679 7.169168 41 1 0 1.937676 8.464727 2.381710 42 1 0 0.534551 10.864810 -0.868160 43 1 0 -1.328853 11.713557 0.596320 44 1 0 -0.907564 10.831535 5.209432 45 1 0 0.199120 9.921053 6.243299 46 1 0 -0.412073 6.452180 3.721671 47 1 0 -2.178024 6.518115 3.627617 48 1 0 -1.197668 7.387410 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647045 4.215471 4.784554 0.000000 5 N 5.382595 3.401947 5.619264 3.012814 0.000000 6 N 6.201950 4.665538 5.724688 3.113833 1.348680 7 N 7.487693 4.498777 5.767242 4.819040 2.185702 8 N 2.551101 5.225484 7.390723 2.793670 4.523559 9 N 9.328374 12.568341 13.214620 9.002576 10.430056 10 C 7.364364 5.126768 5.782098 4.237961 2.077026 11 C 6.297019 3.287919 5.641451 4.141649 1.342573 12 C 3.966832 2.903795 5.893334 2.414964 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437352 3.822669 15 C 3.752980 3.991134 5.463732 2.909572 5.033114 16 C 1.731165 4.206411 7.104376 2.955944 4.301182 17 C 1.711870 6.243470 9.474301 4.990835 5.951744 18 C 2.538386 6.275031 8.760663 4.097469 5.467120 19 C 8.171589 11.458507 12.308200 7.974236 9.425904 20 C 3.975442 7.546968 9.488459 4.771020 6.242616 21 C 4.688199 8.631961 10.857587 6.108134 7.266975 22 C 6.059624 9.846579 11.669372 6.984872 8.201087 23 C 6.749036 10.107816 11.256585 6.767032 8.246084 24 C 6.283986 9.205570 9.944407 5.592133 7.362154 25 C 4.971895 7.896565 8.988451 4.458905 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869898 27 C 6.352217 3.613478 2.343370 2.640425 3.661741 28 C 7.503055 4.066521 1.344068 4.021557 4.603007 29 C 7.740922 3.611721 2.347430 4.930907 4.929605 30 C 6.833826 2.344127 3.602726 4.781191 4.368397 31 C 5.531205 1.355778 4.055056 3.669359 3.334909 32 H 8.283846 6.172175 6.164140 4.913738 3.115231 33 H 6.208963 2.657556 5.894006 4.682659 2.125882 34 H 4.138771 4.753322 5.717091 0.972596 3.451259 35 H 2.844881 2.359780 6.090105 3.348664 4.011372 36 H 2.442369 7.132763 10.547834 6.047860 6.851393 37 H 4.410475 8.649342 11.383071 6.625202 7.512074 38 H 6.753046 10.705018 12.721850 8.011637 9.059224 39 H 7.106784 9.642662 9.787592 5.758646 7.680047 40 H 4.915171 7.283336 7.966988 3.581816 5.776710 41 H 6.501280 4.497505 2.583729 2.248394 3.931251 42 H 8.764869 4.498131 2.587612 5.970602 5.889405 43 H 7.269890 2.557583 4.499277 5.745250 5.020606 44 H 3.696823 2.323793 6.411200 3.345480 2.051443 45 H 3.624928 3.890334 6.706623 2.569252 2.057721 46 H 4.223804 4.805375 5.409635 2.567367 5.213722 47 H 3.538347 4.576946 6.401328 3.903328 5.931490 48 H 4.648439 3.724845 4.678737 3.271842 5.180264 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688059 0.000000 9 N 9.806969 12.012251 7.606816 0.000000 10 C 1.318931 1.355931 6.152062 10.862967 0.000000 11 C 2.201372 1.318656 5.760551 11.720554 2.082946 12 C 2.440303 3.587314 3.289170 9.910114 3.468032 13 C 3.198335 4.419674 2.953898 9.960682 4.224037 14 C 4.643585 5.818272 2.463263 10.008184 5.715105 15 C 5.691057 6.889042 3.133084 10.287431 6.726729 16 C 4.971765 6.463464 1.301534 8.865646 6.189093 17 C 6.463433 8.097443 2.300813 7.744384 7.715944 18 C 5.740815 7.617395 1.376349 6.843739 7.045092 19 C 8.882415 11.095668 6.465061 1.159412 9.992810 20 C 6.220449 8.289007 2.455742 5.377784 7.515781 21 C 7.228913 9.254531 3.729602 4.819513 8.482118 22 C 7.971726 10.079776 4.867796 3.501346 9.180863 23 C 7.830731 10.036696 5.070826 2.586424 9.011674 24 C 6.910976 9.155690 4.228668 3.501574 8.108614 25 C 6.047358 8.245406 2.849237 4.820629 7.316311 26 C 3.621399 4.165714 4.409970 11.310404 4.258641 27 C 4.000819 4.543342 5.167450 11.524432 4.470051 28 C 4.963150 4.962411 6.510136 12.848769 5.124664 29 C 5.550546 5.068376 7.178636 13.908673 5.572972 30 C 5.280220 4.722986 6.658395 13.740036 5.398871 31 C 4.366520 4.258748 5.336329 12.503071 4.762017 32 H 2.094528 2.144695 6.882978 10.891789 1.077439 33 H 3.224364 2.146997 6.088936 12.467854 3.140531 34 H 3.497288 5.417252 1.961382 8.143442 4.744540 35 H 5.063421 5.866770 3.314894 10.914417 6.005938 36 H 7.351002 8.954515 3.340553 7.705685 8.581927 37 H 7.624701 9.511797 4.075892 5.620154 8.857854 38 H 8.841296 10.899442 5.825718 3.483152 10.018274 39 H 7.088739 9.347390 4.861799 3.484095 8.221045 40 H 5.505115 7.690773 2.492029 5.632002 6.768406 41 H 3.954530 4.918826 4.919457 10.749411 4.542476 42 H 6.461913 5.754205 8.247110 14.916526 6.338762 43 H 6.035481 5.191772 7.413522 14.629845 6.057350 44 H 3.283752 3.899737 3.763660 10.633805 4.107080 45 H 2.618405 4.195358 2.695682 8.930927 3.814466 46 H 5.622660 7.074691 2.924630 9.531932 6.711130 47 H 6.651967 7.841416 3.442833 10.486307 7.718243 48 H 5.879943 6.795549 4.132808 11.228145 6.761140 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439227 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866796 3.896901 2.549980 1.529058 0.000000 16 C 5.365702 2.892106 2.503812 1.499648 2.477763 17 C 7.054214 4.644505 4.772234 3.903890 4.682944 18 C 6.703048 4.263527 4.238405 3.656515 4.326015 19 C 10.730374 8.835983 8.881198 8.881430 9.192106 20 C 7.544424 5.242698 5.249836 4.912716 5.438185 21 C 8.531337 6.309982 6.508875 6.131033 6.725133 22 C 9.485439 7.381141 7.567853 7.321310 7.829412 23 C 9.563988 7.548646 7.585055 7.508320 7.869305 24 C 8.698351 6.686810 6.541425 6.558241 6.809028 25 C 7.652555 5.486640 5.287233 5.200076 5.508833 26 C 3.289606 2.527683 1.516853 2.516189 3.004266 27 C 4.022628 3.635848 2.525830 3.555053 3.567989 28 C 4.603147 4.771015 3.793503 4.696192 4.572102 29 C 4.614854 5.106160 4.334260 5.072567 5.081130 30 C 3.982043 4.384019 3.832055 4.406791 4.702405 31 C 3.266229 3.081931 2.546905 3.134053 3.707940 32 H 3.123147 4.454084 5.119002 6.635862 7.563656 33 H 1.077243 2.824373 3.702320 4.709070 5.898112 34 H 4.704598 2.636451 1.919521 2.479561 3.009414 35 H 4.634453 2.753587 2.157481 1.089609 2.153866 36 H 7.918837 5.584705 5.821978 4.936895 5.688621 37 H 8.707579 6.489481 6.815476 6.306813 7.009140 38 H 10.311756 8.253915 8.534813 8.253650 8.805290 39 H 9.001740 7.131051 6.870044 7.025357 7.144813 40 H 7.110059 4.979929 4.552448 4.566400 4.737539 41 H 4.531160 3.894719 2.722396 3.780375 3.654315 42 H 5.438239 6.153163 5.413612 6.115854 6.037382 43 H 4.437429 5.042188 4.676268 5.095382 5.453634 44 H 2.639266 1.086292 2.183255 2.663882 4.134561 45 H 3.272460 1.087350 2.157229 2.846445 4.213095 46 H 6.183614 4.175021 2.772077 2.157864 1.088362 47 H 6.752545 4.686168 3.498513 2.163464 1.088353 48 H 5.818353 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521176 4.938349 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734839 27 C 4.828126 7.187928 6.530308 10.534407 7.363119 28 C 6.071580 8.466920 7.874915 11.877286 8.739318 29 C 6.522916 8.911640 8.507864 12.898897 9.517922 30 C 5.829158 8.135073 7.910539 12.682330 9.047122 31 C 4.500094 6.782018 6.560218 11.426461 7.714717 32 H 7.059174 8.501254 7.732608 10.104533 8.038547 33 H 5.474160 7.182704 7.017670 11.440460 8.010817 34 H 2.470415 4.214238 3.203594 7.088303 3.802829 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598733 2.934294 37 H 4.825383 2.718494 2.721969 4.570564 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756307 4.032633 2.677026 4.580286 2.144395 41 H 4.847973 7.102666 6.268735 9.801489 6.920570 42 H 7.580110 9.971402 9.579872 13.921214 10.586376 43 H 6.474588 8.684632 8.601613 13.555107 9.809009 44 H 3.044637 4.662570 4.599629 9.535465 5.744056 45 H 2.631738 3.929816 3.455193 7.854376 4.314541 46 H 2.745161 4.782414 4.140490 8.473117 5.014406 47 H 2.699093 4.526511 4.395799 9.382192 5.560856 48 H 3.427876 5.713621 5.374977 10.150547 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015543 9.053891 8.999619 7.885104 6.674500 27 C 8.706674 9.619017 9.369447 8.139122 7.046832 28 C 10.083661 11.000502 10.732996 9.484326 8.412922 29 C 10.820409 11.834004 11.694283 10.505169 9.356470 30 C 10.279629 11.387082 11.407707 10.316564 9.085725 31 C 8.923641 10.050481 10.126524 9.085021 7.826038 32 H 8.965773 9.529454 9.243779 8.345748 7.704934 33 H 8.978249 10.028589 10.214782 9.380433 8.252676 34 H 5.149292 6.027666 5.844188 4.703435 3.517948 35 H 6.802469 8.064204 8.377846 7.511499 6.139668 36 H 2.909848 4.235146 5.267314 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286457 9.087138 8.705436 7.418692 6.423827 42 H 11.894970 12.899904 12.734417 11.525895 10.396910 43 H 10.990498 12.148162 12.253555 11.212373 9.951698 44 H 6.707987 7.877733 8.206695 7.445574 6.197740 45 H 5.310474 6.356004 6.568163 5.796730 4.630955 46 H 6.362743 7.338469 7.212624 6.061710 4.842005 47 H 6.749218 7.894662 8.044712 7.085093 5.784518 48 H 7.780704 8.868330 8.852747 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138779 5.137803 5.713100 6.259888 6.255444 33 H 3.393739 4.307269 4.736894 4.448288 3.557843 34 H 3.181747 3.591560 4.973214 5.854983 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038893 36 H 7.234992 8.256608 9.528866 9.938508 9.113510 37 H 8.326240 9.154256 10.513612 11.135746 10.472767 38 H 10.034511 10.646467 12.028860 12.830302 12.335240 39 H 8.101111 8.172870 9.469761 10.584742 10.536181 40 H 5.845694 6.097741 7.445944 8.444771 8.270236 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197624 5.176188 5.236967 4.263411 45 H 3.443761 4.433341 5.668859 6.124761 5.451770 46 H 3.360039 3.611736 4.716627 5.485254 5.324344 47 H 3.995957 4.611078 5.522623 5.912996 5.448141 48 H 2.664144 3.038887 3.795297 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717795 0.000000 33 H 2.931916 4.152748 0.000000 34 H 4.416209 5.388145 5.246147 0.000000 35 H 2.804244 7.004635 4.399278 3.488796 0.000000 36 H 7.763650 9.348660 8.016792 5.250610 5.199771 37 H 9.098691 9.414579 9.050816 5.696839 6.828820 38 H 10.984091 10.350762 10.832973 7.057672 8.936629 39 H 9.377395 8.350038 9.752911 4.963967 8.038071 40 H 7.067307 7.169702 7.724732 2.691093 5.585014 41 H 3.358320 5.064722 5.006542 3.154337 4.414027 42 H 3.376735 6.943492 5.222055 6.904324 5.947150 43 H 2.129379 6.934177 3.784970 6.532446 4.530452 44 H 2.971932 5.153365 2.541347 3.533717 2.451208 45 H 4.131002 4.682226 3.705241 2.395420 3.255544 46 H 4.353272 7.438486 6.391879 2.552957 3.054030 47 H 4.500950 8.579715 6.691624 3.837349 2.508587 48 H 3.199568 7.595351 5.774846 3.652640 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175920 8.844814 10.138286 7.348468 5.422741 42 H 10.993712 12.213751 13.900975 11.566756 9.466289 43 H 9.610308 11.099071 13.062642 11.485744 9.182455 44 H 5.522587 6.719460 8.685162 7.983182 5.777245 45 H 4.826440 5.503085 7.206583 6.318544 4.272296 46 H 5.800033 6.802173 8.358533 6.287296 3.970800 47 H 5.429685 6.936642 8.818337 7.499706 5.133036 48 H 6.718210 8.072416 9.857025 7.990502 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246432 4.715532 0.000000 45 H 4.478318 7.181645 6.118508 1.767090 0.000000 46 H 3.371523 6.436921 6.187923 4.651634 4.331888 47 H 4.720230 6.816438 6.074741 4.766739 4.906383 48 H 3.315818 5.104007 4.705291 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704136 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 3134.6465275623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6066755492 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000029 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3433. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2381 612. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000086 0.000005701 0.000002180 2 9 0.000002872 0.000004329 0.000002017 3 9 -0.000002738 -0.000002416 -0.000001281 4 8 -0.000001114 -0.000001315 -0.000000634 5 7 0.000004904 -0.000001206 0.000000062 6 7 0.000004774 -0.000003774 -0.000000941 7 7 0.000007328 -0.000003092 -0.000000170 8 7 -0.000001534 0.000001270 0.000000371 9 7 -0.000003686 -0.000007410 -0.000003346 10 6 0.000006202 -0.000004840 -0.000001042 11 6 0.000006341 -0.000000750 0.000000378 12 6 0.000003021 0.000000446 0.000000579 13 6 0.000000421 0.000000716 0.000000347 14 6 -0.000001175 0.000003196 0.000001142 15 6 -0.000004047 0.000003410 0.000000865 16 6 -0.000000861 0.000003084 0.000001109 17 6 -0.000000273 0.000003980 0.000001475 18 6 -0.000001064 0.000001740 0.000000506 19 6 -0.000003172 -0.000005940 -0.000002651 20 6 -0.000001623 -0.000000231 -0.000000277 21 6 -0.000000862 -0.000000060 -0.000000123 22 6 -0.000001342 -0.000001880 -0.000000932 23 6 -0.000002728 -0.000003949 -0.000001894 24 6 -0.000003463 -0.000004218 -0.000002018 25 6 -0.000002868 -0.000002374 -0.000001250 26 6 0.000000158 0.000000900 0.000000389 27 6 -0.000001173 -0.000000892 -0.000000569 28 6 -0.000001420 -0.000000727 -0.000000357 29 6 -0.000000031 0.000001030 0.000000349 30 6 0.000001445 0.000002730 0.000001137 31 6 0.000001382 0.000002674 0.000001218 32 1 0.000006584 -0.000006684 -0.000001807 33 1 0.000006837 0.000000865 0.000001199 34 1 -0.000001310 -0.000001166 -0.000000625 35 1 -0.000000163 0.000004786 0.000001819 36 1 0.000000131 0.000004871 0.000001901 37 1 0.000000148 0.000001576 0.000000641 38 1 -0.000000793 -0.000001706 -0.000000742 39 1 -0.000004434 -0.000005837 -0.000002798 40 1 -0.000003506 -0.000002528 -0.000001387 41 1 -0.000002320 -0.000002249 -0.000001169 42 1 -0.000000197 0.000001053 0.000000409 43 1 0.000002410 0.000004165 0.000001914 44 1 0.000004008 0.000002331 0.000001361 45 1 0.000003151 0.000000095 0.000000436 46 1 -0.000005061 0.000001767 0.000000068 47 1 -0.000004999 0.000005029 0.000001322 48 1 -0.000004246 0.000003503 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007410 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000046 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= -3.14D-11 DEPred=-1.87D-11 R= 1.68D+00 Trust test= 1.68D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-4.44269523D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003343 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93274 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 -0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 -0.00000 0.00000 -0.00002 -0.00002 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-2.361201D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103177 6.706954 2 9 0 -1.697959 11.030862 3.033332 3 9 0 2.321138 9.169687 -0.074247 4 8 0 1.177309 8.315286 4.492330 5 7 0 1.079654 11.286655 4.980766 6 7 0 2.365465 11.070299 5.325464 7 7 0 2.158570 13.025060 4.211883 8 7 0 -0.480508 7.326295 6.511772 9 7 0 3.577041 4.015037 12.028614 10 6 0 2.968311 12.140076 4.844078 11 6 0 0.977249 12.448362 4.315593 12 6 0 0.046929 10.313786 5.240859 13 6 0 0.063486 9.133598 4.239502 14 6 0 -1.258130 8.319256 4.395878 15 6 0 -1.262511 7.089583 3.487086 16 6 0 -1.427899 7.895373 5.824320 17 6 0 -2.170530 7.374853 8.072287 18 6 0 -0.877206 7.027837 7.795473 19 6 0 2.820723 4.525174 11.313087 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209373 6.270739 10.078594 22 6 0 0.686361 5.659840 10.934078 23 6 0 1.889803 5.153215 10.432568 24 6 0 2.181362 5.264850 9.070394 25 6 0 1.275701 5.875490 8.223221 26 6 0 0.192758 9.629652 2.811895 27 6 0 1.221332 9.171603 1.995005 28 6 0 1.317701 9.627948 0.693628 29 6 0 0.424066 10.533406 0.153388 30 6 0 -0.604294 11.000374 0.960194 31 6 0 -0.697936 10.542417 2.259051 32 1 0 4.029009 12.289425 4.960222 33 1 0 0.037475 12.824276 3.946858 34 1 0 0.991859 7.854050 5.328281 35 1 0 -2.085132 8.975081 4.125310 36 1 0 -2.727361 7.232222 8.982015 37 1 0 -1.127579 6.672523 10.482512 38 1 0 0.464484 5.577945 11.988017 39 1 0 3.110669 4.872316 8.683993 40 1 0 1.494897 5.956690 7.169180 41 1 0 1.937670 8.464713 2.381689 42 1 0 0.534555 10.864853 -0.868143 43 1 0 -1.328835 11.713598 0.596355 44 1 0 -0.907542 10.831504 5.209461 45 1 0 0.199164 9.921016 6.243299 46 1 0 -0.412094 6.452165 3.721655 47 1 0 -2.178044 6.518122 3.627600 48 1 0 -1.197676 7.387412 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647053 4.215471 4.784556 0.000000 5 N 5.382612 3.401921 5.619252 3.012829 0.000000 6 N 6.201993 4.665495 5.724611 3.113828 1.348680 7 N 7.487699 4.498736 5.767256 4.819076 2.185702 8 N 2.551101 5.225472 7.390735 2.793672 4.523554 9 N 9.328374 12.568315 13.214650 9.002579 10.430031 10 C 7.364396 5.126718 5.782039 4.237976 2.077026 11 C 6.297014 3.287893 5.641493 4.141688 1.342573 12 C 3.966847 2.903792 5.893331 2.414966 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789336 2.437351 3.822668 15 C 3.752968 3.991139 5.463741 2.909568 5.033114 16 C 1.731166 4.206405 7.104382 2.955948 4.301186 17 C 1.711870 6.243461 9.474309 4.990844 5.951756 18 C 2.538386 6.275017 8.760675 4.097476 5.467121 19 C 8.171588 11.458482 12.308228 7.974239 9.425882 20 C 3.975442 7.546950 9.488476 4.771025 6.242608 21 C 4.688197 8.631940 10.857604 6.108142 7.266971 22 C 6.059623 9.846555 11.669393 6.984879 8.201077 23 C 6.749036 10.107793 11.256610 6.767035 8.246065 24 C 6.283987 9.205550 9.944433 5.592133 7.362130 25 C 4.971896 7.896548 8.988473 4.458905 6.311312 26 C 5.204111 2.363733 3.615437 2.349630 2.869886 27 C 6.352221 3.613479 2.343370 2.640426 3.661732 28 C 7.503057 4.066521 1.344068 4.021558 4.602991 29 C 7.740922 3.611721 2.347430 4.930908 4.929580 30 C 6.833825 2.344127 3.602726 4.781191 4.368368 31 C 5.531205 1.355778 4.055056 3.669359 3.334884 32 H 8.283887 6.172119 6.164047 4.913746 3.115231 33 H 6.208935 2.657554 5.894101 4.682708 2.125883 34 H 4.138782 4.753319 5.717096 0.972596 3.451269 35 H 2.844879 2.359778 6.090104 3.348664 4.011365 36 H 2.442369 7.132753 10.547843 6.047870 6.851407 37 H 4.410472 8.649320 11.383085 6.625213 7.512077 38 H 6.753043 10.704992 12.721870 8.011646 9.059215 39 H 7.106786 9.642644 9.787621 5.758643 7.680017 40 H 4.915174 7.283323 7.967010 3.581810 5.776687 41 H 6.501286 4.497506 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587612 5.970603 5.889379 43 H 7.269887 2.557584 4.499277 5.745251 5.020573 44 H 3.696818 2.323799 6.411208 3.345479 2.051442 45 H 3.624966 3.890337 6.706613 2.569247 2.057723 46 H 4.223791 4.805383 5.409654 2.567364 5.213728 47 H 3.538331 4.576949 6.401336 3.903325 5.931489 48 H 4.648430 3.724855 4.678742 3.271832 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850201 6.688060 0.000000 9 N 9.806980 12.012239 7.606818 0.000000 10 C 1.318931 1.355931 6.152076 10.862982 0.000000 11 C 2.201372 1.318656 5.760541 11.720520 2.082946 12 C 2.440303 3.587315 3.289151 9.910074 3.468032 13 C 3.198316 4.419685 2.953893 9.960673 4.224030 14 C 4.643577 5.818272 2.463265 10.008188 5.715099 15 C 5.691041 6.889050 3.133095 10.287458 6.726721 16 C 4.971782 6.463466 1.301534 8.865647 6.189107 17 C 6.463483 8.097448 2.300813 7.744383 7.715982 18 C 5.740850 7.617397 1.376349 6.843739 7.045120 19 C 8.882429 11.095658 6.465062 1.159412 9.992827 20 C 6.220478 8.289006 2.455742 5.377784 7.515808 21 C 7.228956 9.254529 3.729602 4.819513 8.482155 22 C 7.971763 10.079771 4.867797 3.501345 9.180896 23 C 7.830750 10.036688 5.070827 2.586424 9.011694 24 C 6.910979 9.155682 4.228670 3.501574 8.108623 25 C 6.047364 8.245401 2.849239 4.820629 7.316322 26 C 3.621346 4.165715 4.409969 11.310402 4.258603 27 C 4.000755 4.543357 5.167456 11.524446 4.470010 28 C 4.963073 4.962414 6.510143 12.848786 5.124602 29 C 5.550465 5.068356 7.178640 13.908681 5.572895 30 C 5.280146 4.722949 6.658393 13.740030 5.398795 31 C 4.366460 4.258720 5.336324 12.503060 4.761959 32 H 2.094528 2.144695 6.883001 10.891829 1.077439 33 H 3.224365 2.146996 6.088915 12.467799 3.140531 34 H 3.497293 5.417279 1.961387 8.143443 4.744559 35 H 5.063410 5.866756 3.314893 10.914415 6.005923 36 H 7.351059 8.954521 3.340553 7.705682 8.581971 37 H 7.624757 9.511797 4.075891 5.620153 8.857899 38 H 8.841340 10.899437 5.825718 3.483151 10.018312 39 H 7.088726 9.347380 4.861801 3.484095 8.221043 40 H 5.505104 7.690769 2.492033 5.632002 6.768405 41 H 3.954479 4.918859 4.919468 10.749434 4.542453 42 H 6.461828 5.754180 8.247114 14.916537 6.338678 43 H 6.035409 5.191721 7.413518 14.629833 6.057269 44 H 3.283757 3.899730 3.763623 10.633746 4.107080 45 H 2.618422 4.195356 2.695665 8.930874 3.814476 46 H 5.622650 7.074714 2.924643 9.531965 6.711133 47 H 6.651957 7.841419 3.442851 10.486348 7.718236 48 H 5.879909 6.795553 4.132817 11.228171 6.761116 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439246 1.547848 0.000000 14 C 4.696050 2.528897 1.560217 0.000000 15 C 5.866811 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892104 2.503813 1.499648 2.477763 17 C 7.054201 4.644506 4.772238 3.903889 4.682942 18 C 6.703033 4.263513 4.238403 3.656516 4.326022 19 C 10.730341 8.835945 8.881190 8.881434 9.192132 20 C 7.544403 5.242673 5.249831 4.912718 5.438199 21 C 8.531311 6.309961 6.508871 6.131033 6.725145 22 C 9.485409 7.381113 7.567847 7.321311 7.829429 23 C 9.563959 7.548611 7.585048 7.508323 7.869328 24 C 8.698325 6.686771 6.541416 6.558246 6.809055 25 C 7.652534 5.486605 5.287225 5.200081 5.508858 26 C 3.289629 2.527681 1.516853 2.516191 3.004271 27 C 4.022668 3.635846 2.525830 3.555055 3.567996 28 C 4.603182 4.771012 3.793503 4.696194 4.572112 29 C 4.614870 5.106156 4.334260 5.072570 5.081142 30 C 3.982042 4.384015 3.832055 4.406793 4.702417 31 C 3.266227 3.081927 2.546905 3.134054 3.707949 32 H 3.123147 4.454085 5.118989 6.635854 7.563642 33 H 1.077243 2.824373 3.702353 4.709078 5.898140 34 H 4.704620 2.636445 1.919520 2.479564 3.009417 35 H 4.634443 2.753591 2.157482 1.089609 2.153866 36 H 7.918822 5.584708 5.821983 4.936895 5.688617 37 H 8.707554 6.489467 6.815474 6.306812 7.009145 38 H 10.311724 8.253889 8.534808 8.253651 8.805304 39 H 9.001715 7.131008 6.870033 7.025363 7.144846 40 H 7.110043 4.979892 4.552438 4.566407 4.737569 41 H 4.531209 3.894718 2.722396 3.780377 3.654319 42 H 5.438254 6.153159 5.413612 6.115857 6.037395 43 H 4.437413 5.042183 4.676268 5.095384 5.453645 44 H 2.639256 1.086293 2.183254 2.663873 4.134555 45 H 3.272452 1.087350 2.157229 2.846455 4.213101 46 H 6.183641 4.175021 2.772079 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818371 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427012 2.791362 24 C 5.521178 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258273 6.734838 27 C 4.828130 7.187934 6.530316 10.534420 7.363129 28 C 6.071584 8.466925 7.874922 11.877302 8.739328 29 C 6.522918 8.911641 8.507867 12.898904 9.517926 30 C 5.829157 8.135070 7.910535 12.682325 9.047118 31 C 4.500093 6.782014 6.560212 11.426450 7.714709 32 H 7.059192 8.501309 7.732651 10.104575 8.038592 33 H 5.474145 7.182664 7.017633 11.440406 8.010774 34 H 2.470423 4.214250 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326770 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718491 2.721968 4.570564 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667717 3.397224 40 H 3.756312 4.032635 2.677027 4.580286 2.144395 41 H 4.847980 7.102676 6.268748 9.801512 6.920586 42 H 7.580112 9.971403 9.579875 13.921224 10.586381 43 H 6.474587 8.684625 8.601606 13.555096 9.809000 44 H 3.044616 4.662547 4.599593 9.535408 5.744010 45 H 2.631750 3.929834 3.455184 7.854326 4.314513 46 H 2.745160 4.782410 4.140498 8.473148 5.014423 47 H 2.699096 4.526510 4.395812 9.382230 5.560880 48 H 3.427877 5.713619 5.374983 10.150571 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999617 7.885103 6.674500 27 C 8.706683 9.619028 9.369459 8.139134 7.046843 28 C 10.083670 11.000513 10.733010 9.484342 8.412935 29 C 10.820411 11.834007 11.694289 10.505178 9.356478 30 C 10.279622 11.387074 11.407702 10.316562 9.085724 31 C 8.923631 10.050470 10.126514 9.085014 7.826032 32 H 8.965835 9.529514 9.243823 8.345775 7.704961 33 H 8.978194 10.028531 10.214731 9.380394 8.252642 34 H 5.149302 6.027674 5.844191 4.703433 3.517946 35 H 6.802465 8.064200 8.377844 7.511501 6.139669 36 H 2.909845 4.235143 5.267312 5.289038 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705457 7.418712 6.423845 42 H 11.894972 12.899908 12.734425 11.525907 10.396920 43 H 10.990485 12.148149 12.253544 11.212367 9.951693 44 H 6.707941 7.877682 8.206640 7.445520 6.197691 45 H 5.310453 6.355973 6.568117 5.796677 4.630907 46 H 6.362757 7.338489 7.212653 6.061744 4.842035 47 H 6.749236 7.894687 8.044746 7.085133 5.784554 48 H 7.780714 8.868345 8.852769 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138728 5.137740 5.713010 6.259783 6.255348 33 H 3.393800 4.307350 4.736982 4.448366 3.557900 34 H 3.181748 3.591564 4.973218 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234994 8.256614 9.528871 9.938509 9.113506 37 H 8.326239 9.154264 10.513619 11.135745 10.472758 38 H 10.034509 10.646477 12.028871 12.830303 12.335230 39 H 8.101110 8.172884 9.469779 10.584754 10.536182 40 H 5.845694 6.097753 7.445959 8.444782 8.270239 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236976 4.263420 45 H 3.443758 4.433334 5.668851 6.124755 5.451767 46 H 3.360049 3.611751 4.716645 5.485273 5.324360 47 H 3.995960 4.611083 5.522630 5.913005 5.448149 48 H 2.664148 3.038889 3.795304 4.214925 3.949897 31 32 33 34 35 31 C 0.000000 32 H 5.717725 0.000000 33 H 2.931962 4.152748 0.000000 34 H 4.416209 5.388163 5.246172 0.000000 35 H 2.804243 7.004618 4.399273 3.488799 0.000000 36 H 7.763646 9.348724 8.016744 5.250622 5.199769 37 H 9.098680 9.414651 9.050756 5.696852 6.828813 38 H 10.984079 10.350831 10.832908 7.057681 8.936623 39 H 9.377388 8.350049 9.752878 4.963960 8.038073 40 H 7.067304 7.169710 7.724712 2.691084 5.585019 41 H 3.358320 5.064677 5.006624 3.154342 4.414026 42 H 3.376735 6.943376 5.222132 6.904327 5.947148 43 H 2.129379 6.934076 3.785007 6.532446 4.530450 44 H 2.971940 5.153367 2.541331 3.533705 2.451204 45 H 4.131000 4.682239 3.705226 2.395407 3.255561 46 H 4.353284 7.438484 6.391918 2.552961 3.054030 47 H 4.500955 8.579704 6.691639 3.837356 2.508585 48 H 3.199580 7.595316 5.774889 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686209 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844830 10.138306 7.348489 5.422757 42 H 10.993712 12.213750 13.900977 11.566771 9.466303 43 H 9.610301 11.099055 13.062626 11.485740 9.182455 44 H 5.522565 6.719419 8.685111 7.983127 5.777198 45 H 4.826460 5.503079 7.206556 6.318483 4.272243 46 H 5.800028 6.802180 8.358552 6.287335 3.970836 47 H 5.429682 6.936651 8.818359 7.499752 5.133078 48 H 6.718207 8.072420 9.857038 7.990532 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246442 4.715541 0.000000 45 H 4.478310 7.181638 6.118505 1.767090 0.000000 46 H 3.371535 6.436941 6.187939 4.651628 4.331888 47 H 4.720234 6.816448 6.074749 4.766731 4.906393 48 H 3.315814 5.104021 4.705307 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704137 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 3134.6471895056 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073374777 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000034 -0.000010 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 379. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2681 2541. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000124 0.000005672 0.000002254 2 9 0.000002921 0.000004254 0.000002009 3 9 -0.000002753 -0.000002423 -0.000001245 4 8 -0.000001018 -0.000001377 -0.000000702 5 7 0.000004498 -0.000001475 0.000000164 6 7 0.000004431 -0.000003611 -0.000000808 7 7 0.000007678 -0.000003139 -0.000000352 8 7 -0.000001383 0.000001256 0.000000252 9 7 -0.000003592 -0.000007506 -0.000003294 10 6 0.000006226 -0.000004451 -0.000001157 11 6 0.000006514 -0.000001071 0.000000478 12 6 0.000003223 0.000000730 0.000000621 13 6 0.000000092 0.000000864 0.000000372 14 6 -0.000001092 0.000003130 0.000001004 15 6 -0.000004038 0.000003364 0.000000761 16 6 -0.000000902 0.000003270 0.000001115 17 6 -0.000000238 0.000004078 0.000001577 18 6 -0.000001153 0.000001693 0.000000545 19 6 -0.000003244 -0.000005857 -0.000002679 20 6 -0.000001624 -0.000000262 -0.000000315 21 6 -0.000000865 -0.000000014 -0.000000127 22 6 -0.000001431 -0.000001883 -0.000000838 23 6 -0.000002654 -0.000004006 -0.000001830 24 6 -0.000003407 -0.000004215 -0.000002090 25 6 -0.000002995 -0.000002328 -0.000001274 26 6 0.000000107 0.000000823 0.000000343 27 6 -0.000001340 -0.000000828 -0.000000431 28 6 -0.000001326 -0.000000709 -0.000000581 29 6 -0.000000090 0.000001001 0.000000451 30 6 0.000001324 0.000002734 0.000001297 31 6 0.000001510 0.000002579 0.000001150 32 1 0.000006559 -0.000006729 -0.000001758 33 1 0.000006828 0.000000916 0.000001148 34 1 -0.000001354 -0.000001198 -0.000000607 35 1 -0.000000073 0.000004745 0.000001825 36 1 0.000000118 0.000004838 0.000001859 37 1 0.000000169 0.000001556 0.000000610 38 1 -0.000000778 -0.000001709 -0.000000777 39 1 -0.000004438 -0.000005853 -0.000002789 40 1 -0.000003523 -0.000002521 -0.000001417 41 1 -0.000002264 -0.000002294 -0.000001124 42 1 -0.000000176 0.000001052 0.000000376 43 1 0.000002427 0.000004159 0.000001891 44 1 0.000004181 0.000002361 0.000001444 45 1 0.000003117 0.000000051 0.000000388 46 1 -0.000005053 0.000001771 0.000000063 47 1 -0.000005003 0.000005060 0.000001350 48 1 -0.000004237 0.000003505 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007678 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000053 Search for a local minimum. Step number 194 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 194 DE= 2.73D-11 DEPred=-2.36D-11 R=-1.16D+00 Trust test=-1.16D+00 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-5.11219219D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003368 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000210 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.440666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103205 6.706970 2 9 0 -1.697979 11.030851 3.033304 3 9 0 2.321147 9.169671 -0.074233 4 8 0 1.177309 8.315321 4.492349 5 7 0 1.079641 11.286676 4.980771 6 7 0 2.365435 11.070335 5.325542 7 7 0 2.158593 13.025051 4.211871 8 7 0 -0.480506 7.326303 6.511776 9 7 0 3.577043 4.014988 12.028581 10 6 0 2.968304 12.140094 4.844143 11 6 0 0.977268 12.448356 4.315548 12 6 0 0.046904 10.313816 5.240852 13 6 0 0.063479 9.133618 4.239507 14 6 0 -1.258130 8.319264 4.395885 15 6 0 -1.262498 7.089586 3.487100 16 6 0 -1.427897 7.895388 5.824328 17 6 0 -2.170519 7.374877 8.072301 18 6 0 -0.877200 7.027850 7.795480 19 6 0 2.820725 4.525137 11.313062 20 6 0 0.069102 6.385313 8.712489 21 6 0 -0.209360 6.270739 10.078595 22 6 0 0.686373 5.659828 10.934071 23 6 0 1.889806 5.153192 10.432552 24 6 0 2.181358 5.264827 9.070375 25 6 0 1.275697 5.875480 8.223211 26 6 0 0.192752 9.629656 2.811895 27 6 0 1.221334 9.171605 1.995015 28 6 0 1.317704 9.627933 0.693631 29 6 0 0.424061 10.533375 0.153375 30 6 0 -0.604306 11.000344 0.960171 31 6 0 -0.697949 10.542405 2.259034 32 1 0 4.028996 12.289448 4.960333 33 1 0 0.037511 12.824254 3.946752 34 1 0 0.991855 7.854081 5.328297 35 1 0 -2.085137 8.975081 4.125311 36 1 0 -2.727347 7.232250 8.982031 37 1 0 -1.127559 6.672531 10.482519 38 1 0 0.464502 5.577931 11.988011 39 1 0 3.110658 4.872285 8.683968 40 1 0 1.494887 5.956681 7.169168 41 1 0 1.937676 8.464727 2.381711 42 1 0 0.534551 10.864809 -0.868160 43 1 0 -1.328853 11.713557 0.596320 44 1 0 -0.907564 10.831537 5.209431 45 1 0 0.199119 9.921055 6.243299 46 1 0 -0.412073 6.452180 3.721671 47 1 0 -2.178024 6.518115 3.627618 48 1 0 -1.197668 7.387410 2.442126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647045 4.215471 4.784554 0.000000 5 N 5.382595 3.401947 5.619264 3.012814 0.000000 6 N 6.201950 4.665538 5.724689 3.113833 1.348680 7 N 7.487694 4.498777 5.767241 4.819040 2.185702 8 N 2.551101 5.225484 7.390723 2.793670 4.523559 9 N 9.328374 12.568341 13.214619 9.002576 10.430057 10 C 7.364365 5.126768 5.782097 4.237961 2.077026 11 C 6.297020 3.287919 5.641451 4.141649 1.342573 12 C 3.966832 2.903795 5.893334 2.414964 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789332 2.437351 3.822669 15 C 3.752980 3.991133 5.463731 2.909572 5.033114 16 C 1.731166 4.206411 7.104376 2.955944 4.301182 17 C 1.711870 6.243471 9.474300 4.990835 5.951745 18 C 2.538386 6.275031 8.760662 4.097470 5.467121 19 C 8.171589 11.458508 12.308199 7.974236 9.425905 20 C 3.975442 7.546969 9.488458 4.771020 6.242617 21 C 4.688199 8.631962 10.857586 6.108134 7.266977 22 C 6.059624 9.846580 11.669372 6.984872 8.201089 23 C 6.749036 10.107816 11.256584 6.767032 8.246085 24 C 6.283986 9.205570 9.944406 5.592133 7.362154 25 C 4.971895 7.896565 8.988450 4.458905 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869898 27 C 6.352217 3.613478 2.343369 2.640425 3.661740 28 C 7.503055 4.066521 1.344068 4.021557 4.603007 29 C 7.740922 3.611721 2.347430 4.930907 4.929605 30 C 6.833826 2.344127 3.602726 4.781191 4.368397 31 C 5.531205 1.355778 4.055056 3.669358 3.334909 32 H 8.283846 6.172175 6.164140 4.913737 3.115231 33 H 6.208965 2.657556 5.894005 4.682659 2.125882 34 H 4.138770 4.753322 5.717091 0.972596 3.451259 35 H 2.844881 2.359780 6.090105 3.348664 4.011372 36 H 2.442369 7.132764 10.547834 6.047860 6.851394 37 H 4.410475 8.649343 11.383071 6.625203 7.512077 38 H 6.753046 10.705019 12.721850 8.011638 9.059226 39 H 7.106784 9.642662 9.787591 5.758646 7.680046 40 H 4.915171 7.283335 7.966986 3.581815 5.776709 41 H 6.501280 4.497505 2.583729 2.248394 3.931251 42 H 8.764869 4.498131 2.587612 5.970602 5.889405 43 H 7.269890 2.557583 4.499277 5.745250 5.020606 44 H 3.696824 2.323792 6.411200 3.345481 2.051443 45 H 3.624928 3.890334 6.706623 2.569253 2.057721 46 H 4.223804 4.805375 5.409634 2.567367 5.213722 47 H 3.538347 4.576946 6.401327 3.903327 5.931490 48 H 4.648439 3.724844 4.678737 3.271842 5.180264 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688059 0.000000 9 N 9.806970 12.012252 7.606816 0.000000 10 C 1.318931 1.355931 6.152062 10.862968 0.000000 11 C 2.201372 1.318656 5.760551 11.720555 2.082946 12 C 2.440303 3.587315 3.289170 9.910115 3.468032 13 C 3.198335 4.419674 2.953898 9.960682 4.224037 14 C 4.643585 5.818272 2.463263 10.008184 5.715104 15 C 5.691057 6.889042 3.133084 10.287430 6.726729 16 C 4.971765 6.463465 1.301534 8.865646 6.189093 17 C 6.463434 8.097444 2.300813 7.744384 7.715945 18 C 5.740816 7.617396 1.376349 6.843739 7.045093 19 C 8.882416 11.095669 6.465061 1.159412 9.992811 20 C 6.220449 8.289009 2.455742 5.377784 7.515782 21 C 7.228915 9.254533 3.729602 4.819513 8.482120 22 C 7.971727 10.079778 4.867796 3.501346 9.180865 23 C 7.830732 10.036697 5.070826 2.586424 9.011675 24 C 6.910976 9.155690 4.228668 3.501574 8.108614 25 C 6.047358 8.245406 2.849236 4.820629 7.316311 26 C 3.621399 4.165714 4.409969 11.310404 4.258641 27 C 4.000819 4.543341 5.167449 11.524432 4.470051 28 C 4.963150 4.962410 6.510136 12.848769 5.124664 29 C 5.550546 5.068376 7.178635 13.908673 5.572972 30 C 5.280220 4.722986 6.658395 13.740036 5.398871 31 C 4.366521 4.258748 5.336329 12.503071 4.762017 32 H 2.094528 2.144695 6.882978 10.891790 1.077439 33 H 3.224364 2.146997 6.088937 12.467856 3.140531 34 H 3.497288 5.417252 1.961382 8.143442 4.744540 35 H 5.063421 5.866770 3.314894 10.914417 6.005938 36 H 7.351002 8.954517 3.340553 7.705685 8.581928 37 H 7.624704 9.511800 4.075892 5.620154 8.857857 38 H 8.841298 10.899445 5.825718 3.483152 10.018276 39 H 7.088738 9.347389 4.861798 3.484094 8.221044 40 H 5.505113 7.690772 2.492029 5.632002 6.768404 41 H 3.954530 4.918825 4.919457 10.749410 4.542476 42 H 6.461913 5.754204 8.247109 14.916526 6.338762 43 H 6.035482 5.191772 7.413522 14.629845 6.057350 44 H 3.283752 3.899737 3.763661 10.633807 4.107080 45 H 2.618405 4.195358 2.695683 8.930929 3.814467 46 H 5.622660 7.074691 2.924630 9.531931 6.711129 47 H 6.651967 7.841416 3.442833 10.486306 7.718242 48 H 5.879943 6.795548 4.132808 11.228144 6.761140 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439227 1.547848 0.000000 14 C 4.696047 2.528897 1.560216 0.000000 15 C 5.866796 3.896901 2.549980 1.529058 0.000000 16 C 5.365702 2.892106 2.503812 1.499648 2.477763 17 C 7.054215 4.644506 4.772235 3.903890 4.682944 18 C 6.703049 4.263527 4.238405 3.656515 4.326015 19 C 10.730375 8.835984 8.881198 8.881430 9.192105 20 C 7.544425 5.242699 5.249836 4.912716 5.438184 21 C 8.531339 6.309984 6.508875 6.131033 6.725133 22 C 9.485441 7.381143 7.567853 7.321310 7.829412 23 C 9.563989 7.548647 7.585055 7.508320 7.869304 24 C 8.698351 6.686810 6.541425 6.558241 6.809027 25 C 7.652555 5.486640 5.287233 5.200076 5.508833 26 C 3.289606 2.527683 1.516853 2.516189 3.004265 27 C 4.022628 3.635848 2.525830 3.555053 3.567989 28 C 4.603147 4.771015 3.793503 4.696191 4.572101 29 C 4.614853 5.106160 4.334260 5.072567 5.081130 30 C 3.982043 4.384019 3.832055 4.406790 4.702405 31 C 3.266229 3.081931 2.546905 3.134053 3.707940 32 H 3.123146 4.454084 5.119002 6.635862 7.563656 33 H 1.077243 2.824373 3.702320 4.709070 5.898112 34 H 4.704597 2.636451 1.919521 2.479561 3.009413 35 H 4.634453 2.753587 2.157481 1.089609 2.153866 36 H 7.918838 5.584706 5.821979 4.936895 5.688620 37 H 8.707582 6.489483 6.815476 6.306814 7.009140 38 H 10.311759 8.253917 8.534813 8.253651 8.805289 39 H 9.001739 7.131051 6.870043 7.025356 7.144813 40 H 7.110058 4.979928 4.552447 4.566399 4.737539 41 H 4.531160 3.894719 2.722396 3.780375 3.654314 42 H 5.438239 6.153163 5.413612 6.115854 6.037382 43 H 4.437429 5.042188 4.676268 5.095382 5.453633 44 H 2.639266 1.086292 2.183255 2.663882 4.134561 45 H 3.272460 1.087350 2.157229 2.846445 4.213095 46 H 6.183614 4.175021 2.772077 2.157864 1.088362 47 H 6.752545 4.686168 3.498513 2.163464 1.088353 48 H 5.818353 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763908 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521176 4.938350 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734839 27 C 4.828125 7.187928 6.530308 10.534407 7.363119 28 C 6.071580 8.466919 7.874915 11.877286 8.739317 29 C 6.522916 8.911640 8.507864 12.898896 9.517922 30 C 5.829158 8.135073 7.910539 12.682330 9.047122 31 C 4.500094 6.782018 6.560218 11.426461 7.714717 32 H 7.059173 8.501255 7.732608 10.104534 8.038547 33 H 5.474161 7.182706 7.017671 11.440461 8.010818 34 H 2.470415 4.214238 3.203594 7.088304 3.802829 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478420 1.076108 2.207425 6.598733 2.934294 37 H 4.825383 2.718494 2.721969 4.570564 2.155806 38 H 6.851479 5.050261 4.634625 2.667530 3.396653 39 H 6.157529 5.876048 4.619403 2.667716 3.397224 40 H 3.756307 4.032634 2.677026 4.580286 2.144395 41 H 4.847973 7.102665 6.268735 9.801489 6.920569 42 H 7.580109 9.971402 9.579872 13.921214 10.586376 43 H 6.474588 8.684632 8.601613 13.555107 9.809009 44 H 3.044637 4.662572 4.599631 9.535467 5.744057 45 H 2.631738 3.929816 3.455194 7.854377 4.314542 46 H 2.745162 4.782414 4.140490 8.473116 5.014405 47 H 2.699093 4.526511 4.395798 9.382191 5.560856 48 H 3.427876 5.713621 5.374977 10.150547 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015544 9.053891 8.999619 7.885104 6.674500 27 C 8.706674 9.619017 9.369447 8.139121 7.046831 28 C 10.083661 11.000502 10.732995 9.484325 8.412921 29 C 10.820410 11.834005 11.694283 10.505169 9.356469 30 C 10.279630 11.387082 11.407707 10.316564 9.085724 31 C 8.923641 10.050481 10.126524 9.085021 7.826038 32 H 8.965775 9.529456 9.243780 8.345748 7.704934 33 H 8.978252 10.028592 10.214783 9.380433 8.252676 34 H 5.149293 6.027667 5.844188 4.703435 3.517947 35 H 6.802469 8.064204 8.377846 7.511499 6.139668 36 H 2.909848 4.235146 5.267314 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286457 9.087138 8.705435 7.418691 6.423826 42 H 11.894970 12.899904 12.734417 11.525895 10.396909 43 H 10.990499 12.148163 12.253555 11.212373 9.951698 44 H 6.707989 7.877735 8.206697 7.445574 6.197741 45 H 5.310476 6.356006 6.568164 5.796731 4.630955 46 H 6.362742 7.338468 7.212623 6.061710 4.842005 47 H 6.749217 7.894661 8.044711 7.085093 5.784518 48 H 7.780704 8.868330 8.852747 7.736721 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138779 5.137803 5.713100 6.259888 6.255444 33 H 3.393738 4.307268 4.736893 4.448287 3.557842 34 H 3.181747 3.591560 4.973214 5.854982 5.614911 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234992 8.256608 9.528866 9.938508 9.113510 37 H 8.326241 9.154256 10.513612 11.135747 10.472768 38 H 10.034512 10.646467 12.028860 12.830302 12.335241 39 H 8.101111 8.172869 9.469760 10.584741 10.536181 40 H 5.845693 6.097740 7.445943 8.444770 8.270235 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197624 5.176188 5.236967 4.263411 45 H 3.443761 4.433341 5.668859 6.124761 5.451770 46 H 3.360038 3.611735 4.716626 5.485253 5.324343 47 H 3.995956 4.611078 5.522622 5.912996 5.448140 48 H 2.664144 3.038887 3.795296 4.214911 3.949881 31 32 33 34 35 31 C 0.000000 32 H 5.717795 0.000000 33 H 2.931916 4.152748 0.000000 34 H 4.416209 5.388144 5.246147 0.000000 35 H 2.804244 7.004635 4.399278 3.488796 0.000000 36 H 7.763650 9.348661 8.016794 5.250610 5.199771 37 H 9.098692 9.414582 9.050820 5.696840 6.828820 38 H 10.984092 10.350765 10.832976 7.057673 8.936629 39 H 9.377394 8.350036 9.752910 4.963966 8.038070 40 H 7.067306 7.169700 7.724731 2.691092 5.585014 41 H 3.358320 5.064721 5.006541 3.154336 4.414026 42 H 3.376735 6.943491 5.222054 6.904324 5.947149 43 H 2.129379 6.934177 3.784970 6.532446 4.530452 44 H 2.971932 5.153365 2.541348 3.533718 2.451208 45 H 4.131001 4.682226 3.705241 2.395420 3.255544 46 H 4.353271 7.438486 6.391879 2.552956 3.054030 47 H 4.500950 8.579715 6.691624 3.837349 2.508587 48 H 3.199568 7.595351 5.774845 3.652639 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768732 4.285786 4.942306 2.466019 0.000000 41 H 8.175920 8.844814 10.138285 7.348467 5.422740 42 H 10.993712 12.213751 13.900975 11.566755 9.466288 43 H 9.610309 11.099072 13.062643 11.485744 9.182454 44 H 5.522588 6.719463 8.685164 7.983182 5.777245 45 H 4.826440 5.503087 7.206585 6.318544 4.272295 46 H 5.800033 6.802172 8.358532 6.287296 3.970800 47 H 5.429685 6.936641 8.818336 7.499706 5.133036 48 H 6.718210 8.072415 9.857025 7.990501 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246432 4.715532 0.000000 45 H 4.478318 7.181645 6.118507 1.767090 0.000000 46 H 3.371522 6.436920 6.187923 4.651634 4.331888 47 H 4.720230 6.816438 6.074740 4.766739 4.906383 48 H 3.315817 5.104006 4.705290 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704136 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 3134.6465271803 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6066751668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000036 0.000010 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1858. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2407 2173. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000094 0.000005707 0.000002155 2 9 0.000002882 0.000004333 0.000002001 3 9 -0.000002726 -0.000002418 -0.000001302 4 8 -0.000001138 -0.000001286 -0.000000569 5 7 0.000005076 -0.000000967 -0.000000012 6 7 0.000004762 -0.000003865 -0.000000919 7 7 0.000007092 -0.000003037 -0.000000211 8 7 -0.000001551 0.000001284 0.000000367 9 7 -0.000003703 -0.000007393 -0.000003357 10 6 0.000006237 -0.000005000 -0.000000967 11 6 0.000006274 -0.000000791 0.000000372 12 6 0.000003077 0.000000428 0.000000587 13 6 0.000000430 0.000000689 0.000000258 14 6 -0.000001183 0.000003221 0.000001178 15 6 -0.000004056 0.000003413 0.000000869 16 6 -0.000000893 0.000003051 0.000001109 17 6 -0.000000280 0.000003983 0.000001467 18 6 -0.000001029 0.000001721 0.000000502 19 6 -0.000003125 -0.000005976 -0.000002615 20 6 -0.000001636 -0.000000220 -0.000000257 21 6 -0.000000875 -0.000000053 -0.000000125 22 6 -0.000001371 -0.000001862 -0.000000943 23 6 -0.000002718 -0.000003952 -0.000001918 24 6 -0.000003466 -0.000004217 -0.000002033 25 6 -0.000002841 -0.000002385 -0.000001252 26 6 0.000000213 0.000000902 0.000000331 27 6 -0.000001215 -0.000000879 -0.000000517 28 6 -0.000001370 -0.000000793 -0.000000295 29 6 -0.000000059 0.000001070 0.000000312 30 6 0.000001391 0.000002760 0.000001165 31 6 0.000001389 0.000002653 0.000001239 32 1 0.000006639 -0.000006670 -0.000001798 33 1 0.000006898 0.000000853 0.000001220 34 1 -0.000001295 -0.000001167 -0.000000627 35 1 -0.000000160 0.000004774 0.000001823 36 1 0.000000126 0.000004870 0.000001923 37 1 0.000000151 0.000001577 0.000000638 38 1 -0.000000796 -0.000001707 -0.000000725 39 1 -0.000004438 -0.000005834 -0.000002798 40 1 -0.000003510 -0.000002527 -0.000001386 41 1 -0.000002339 -0.000002226 -0.000001191 42 1 -0.000000192 0.000001060 0.000000381 43 1 0.000002418 0.000004162 0.000001909 44 1 0.000003975 0.000002322 0.000001360 45 1 0.000003151 0.000000096 0.000000438 46 1 -0.000005061 0.000001765 0.000000067 47 1 -0.000005001 0.000005028 0.000001322 48 1 -0.000004247 0.000003502 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007393 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000060 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= 5.00D-12 DEPred=-2.44D-11 R=-2.05D-01 Trust test=-2.05D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-6.46860431D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837605D-03 Quartic linear search produced a step of -0.55947. Iteration 1 RMS(Cart)= 0.00001879 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 0.00000 -0.00000 2.49190 R13 2.45954 0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 0.00000 -0.00000 1.56208 A2 1.85428 0.00000 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0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.265189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902584 8.103189 6.706961 2 9 0 -1.697968 11.030857 3.033319 3 9 0 2.321142 9.169679 -0.074241 4 8 0 1.177309 8.315302 4.492339 5 7 0 1.079648 11.286665 4.980768 6 7 0 2.365452 11.070316 5.325497 7 7 0 2.158579 13.025057 4.211876 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577042 4.015014 12.028599 10 6 0 2.968308 12.140085 4.844106 11 6 0 0.977257 12.448360 4.315573 12 6 0 0.046918 10.313800 5.240856 13 6 0 0.063483 9.133607 4.239505 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262505 7.089584 3.487093 16 6 0 -1.427898 7.895380 5.824324 17 6 0 -2.170525 7.374863 8.072293 18 6 0 -0.877203 7.027843 7.795476 19 6 0 2.820724 4.525157 11.313076 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209367 6.270739 10.078594 22 6 0 0.686367 5.659834 10.934075 23 6 0 1.889804 5.153204 10.432561 24 6 0 2.181360 5.264839 9.070385 25 6 0 1.275699 5.875486 8.223217 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221333 9.171604 1.995010 28 6 0 1.317703 9.627941 0.693630 29 6 0 0.424064 10.533391 0.153382 30 6 0 -0.604299 11.000360 0.960184 31 6 0 -0.697942 10.542412 2.259043 32 1 0 4.029003 12.289436 4.960270 33 1 0 0.037490 12.824267 3.946811 34 1 0 0.991857 7.854064 5.328288 35 1 0 -2.085134 8.975082 4.125311 36 1 0 -2.727355 7.232234 8.982022 37 1 0 -1.127570 6.672527 10.482515 38 1 0 0.464492 5.577938 11.988014 39 1 0 3.110664 4.872302 8.683982 40 1 0 1.494893 5.956686 7.169175 41 1 0 1.937673 8.464719 2.381699 42 1 0 0.534553 10.864833 -0.868151 43 1 0 -1.328843 11.713579 0.596339 44 1 0 -0.907552 10.831518 5.209448 45 1 0 0.199145 9.921034 6.243299 46 1 0 -0.412085 6.452172 3.721663 47 1 0 -2.178035 6.518119 3.627608 48 1 0 -1.197672 7.387411 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647050 4.215471 4.784555 0.000000 5 N 5.382605 3.401932 5.619257 3.012823 0.000000 6 N 6.201974 4.665513 5.724644 3.113830 1.348680 7 N 7.487697 4.498753 5.767249 4.819061 2.185702 8 N 2.551101 5.225477 7.390729 2.793671 4.523557 9 N 9.328374 12.568327 13.214636 9.002578 10.430044 10 C 7.364383 5.126739 5.782064 4.237969 2.077026 11 C 6.297016 3.287904 5.641475 4.141671 1.342573 12 C 3.966841 2.903793 5.893332 2.414965 1.442444 13 C 3.993452 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752973 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301185 17 C 1.711870 6.243465 9.474305 4.990840 5.951752 18 C 2.538386 6.275023 8.760669 4.097473 5.467122 19 C 8.171589 11.458494 12.308215 7.974237 9.425893 20 C 3.975442 7.546959 9.488468 4.771022 6.242613 21 C 4.688198 8.631950 10.857596 6.108138 7.266974 22 C 6.059624 9.846567 11.669384 6.984876 8.201083 23 C 6.749036 10.107803 11.256598 6.767034 8.246075 24 C 6.283987 9.205559 9.944421 5.592133 7.362142 25 C 4.971896 7.896555 8.988463 4.458905 6.311321 26 C 5.204110 2.363733 3.615437 2.349629 2.869891 27 C 6.352220 3.613478 2.343370 2.640425 3.661736 28 C 7.503056 4.066521 1.344068 4.021558 4.602998 29 C 7.740922 3.611721 2.347430 4.930907 4.929591 30 C 6.833825 2.344127 3.602726 4.781191 4.368380 31 C 5.531205 1.355778 4.055056 3.669359 3.334895 32 H 8.283870 6.172143 6.164086 4.913742 3.115231 33 H 6.208948 2.657555 5.894059 4.682687 2.125883 34 H 4.138777 4.753320 5.717094 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132758 10.547839 6.047866 6.851402 37 H 4.410473 8.649330 11.383079 6.625208 7.512078 38 H 6.753045 10.705004 12.721861 8.011642 9.059221 39 H 7.106785 9.642652 9.787607 5.758644 7.680031 40 H 4.915172 7.283328 7.966999 3.581812 5.776697 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889390 43 H 7.269889 2.557584 4.499277 5.745250 5.020587 44 H 3.696820 2.323796 6.411204 3.345480 2.051442 45 H 3.624950 3.890336 6.706617 2.569249 2.057722 46 H 4.223796 4.805379 5.409645 2.567365 5.213726 47 H 3.538338 4.576947 6.401332 3.903326 5.931490 48 H 4.648433 3.724850 4.678740 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688060 0.000000 9 N 9.806978 12.012247 7.606817 0.000000 10 C 1.318931 1.355931 6.152071 10.862978 0.000000 11 C 2.201372 1.318656 5.760545 11.720537 2.082946 12 C 2.440303 3.587315 3.289160 9.910093 3.468032 13 C 3.198325 4.419680 2.953895 9.960677 4.224033 14 C 4.643580 5.818272 2.463264 10.008187 5.715101 15 C 5.691048 6.889047 3.133090 10.287445 6.726724 16 C 4.971775 6.463466 1.301534 8.865647 6.189101 17 C 6.463462 8.097447 2.300813 7.744383 7.715966 18 C 5.740836 7.617397 1.376349 6.843739 7.045109 19 C 8.882425 11.095665 6.465062 1.159412 9.992822 20 C 6.220467 8.289008 2.455742 5.377784 7.515798 21 C 7.228939 9.254532 3.729602 4.819513 8.482141 22 C 7.971749 10.079775 4.867796 3.501346 9.180884 23 C 7.830744 10.036694 5.070827 2.586424 9.011687 24 C 6.910979 9.155687 4.228669 3.501574 8.108621 25 C 6.047363 8.245405 2.849238 4.820629 7.316319 26 C 3.621369 4.165714 4.409969 11.310403 4.258619 27 C 4.000783 4.543350 5.167453 11.524439 4.470027 28 C 4.963106 4.962412 6.510140 12.848778 5.124628 29 C 5.550500 5.068364 7.178638 13.908677 5.572928 30 C 5.280178 4.722965 6.658394 13.740033 5.398828 31 C 4.366486 4.258731 5.336326 12.503065 4.761984 32 H 2.094528 2.144695 6.882992 10.891814 1.077439 33 H 3.224364 2.146997 6.088925 12.467825 3.140531 34 H 3.497291 5.417267 1.961385 8.143442 4.744551 35 H 5.063415 5.866762 3.314894 10.914416 6.005929 36 H 7.351035 8.954520 3.340553 7.705683 8.581953 37 H 7.624735 9.511799 4.075892 5.620153 8.857882 38 H 8.841323 10.899442 5.825718 3.483152 10.018298 39 H 7.088733 9.347385 4.861800 3.484095 8.221046 40 H 5.505109 7.690771 2.492031 5.632002 6.768406 41 H 3.954501 4.918844 4.919463 10.749423 4.542463 42 H 6.461864 5.754190 8.247112 14.916532 6.338714 43 H 6.035440 5.191743 7.413519 14.629839 6.057304 44 H 3.283755 3.899733 3.763640 10.633773 4.107080 45 H 2.618415 4.195357 2.695673 8.930899 3.814472 46 H 5.622655 7.074704 2.924637 9.531950 6.711131 47 H 6.651962 7.841417 3.442843 10.486329 7.718239 48 H 5.879924 6.795551 4.132813 11.228158 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644506 4.772237 3.903890 4.682942 18 C 6.703041 4.263519 4.238404 3.656516 4.326019 19 C 10.730357 8.835963 8.881194 8.881432 9.192120 20 C 7.544413 5.242685 5.249833 4.912717 5.438192 21 C 8.531325 6.309971 6.508873 6.131033 6.725139 22 C 9.485424 7.381127 7.567850 7.321310 7.829421 23 C 9.563973 7.548628 7.585051 7.508322 7.869317 24 C 8.698338 6.686789 6.541420 6.558244 6.809042 25 C 7.652544 5.486621 5.287229 5.200079 5.508847 26 C 3.289619 2.527682 1.516853 2.516190 3.004268 27 C 4.022650 3.635847 2.525830 3.555054 3.567993 28 C 4.603166 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118994 6.635858 7.563648 33 H 1.077243 2.824373 3.702339 4.709075 5.898128 34 H 4.704611 2.636447 1.919520 2.479563 3.009415 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918829 5.584707 5.821981 4.936895 5.688618 37 H 8.707567 6.489475 6.815475 6.306813 7.009143 38 H 10.311740 8.253902 8.534810 8.253651 8.805297 39 H 9.001727 7.131028 6.870037 7.025360 7.144831 40 H 7.110051 4.979908 4.552442 4.566404 4.737555 41 H 4.531188 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115855 6.037389 43 H 4.437420 5.042186 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828128 7.187931 6.530312 10.534414 7.363124 28 C 6.071582 8.466922 7.874919 11.877294 8.739323 29 C 6.522917 8.911641 8.507865 12.898900 9.517924 30 C 5.829157 8.135072 7.910537 12.682327 9.047120 31 C 4.500093 6.782016 6.560215 11.426455 7.714713 32 H 7.059184 8.501286 7.732633 10.104559 8.038574 33 H 5.474152 7.182682 7.017650 11.440431 8.010794 34 H 2.470419 4.214245 3.203599 7.088304 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667717 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268742 9.801501 6.920579 42 H 7.580111 9.971403 9.579874 13.921219 10.586379 43 H 6.474587 8.684628 8.601609 13.555101 9.809004 44 H 3.044625 4.662558 4.599610 9.535434 5.744031 45 H 2.631745 3.929827 3.455189 7.854349 4.314527 46 H 2.745161 4.782411 4.140494 8.473134 5.014415 47 H 2.699095 4.526510 4.395806 9.382212 5.560869 48 H 3.427876 5.713620 5.374980 10.150560 6.475063 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885103 6.674500 27 C 8.706679 9.619023 9.369454 8.139128 7.046837 28 C 10.083666 11.000508 10.733003 9.484334 8.412929 29 C 10.820410 11.834006 11.694286 10.505174 9.356474 30 C 10.279626 11.387078 11.407704 10.316563 9.085724 31 C 8.923636 10.050475 10.126518 9.085017 7.826035 32 H 8.965810 9.529490 9.243806 8.345765 7.704951 33 H 8.978220 10.028558 10.214755 9.380412 8.252658 34 H 5.149298 6.027670 5.844189 4.703434 3.517947 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286467 9.087149 8.705447 7.418702 6.423836 42 H 11.894971 12.899906 12.734421 11.525901 10.396915 43 H 10.990491 12.148155 12.253549 11.212369 9.951695 44 H 6.707962 7.877706 8.206666 7.445544 6.197713 45 H 5.310464 6.355988 6.568139 5.796701 4.630929 46 H 6.362750 7.338480 7.212639 6.061728 4.842021 47 H 6.749227 7.894676 8.044731 7.085115 5.784538 48 H 7.780710 8.868338 8.852759 7.736735 6.467191 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138750 5.137767 5.713048 6.259828 6.255389 33 H 3.393773 4.307315 4.736944 4.448332 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234993 8.256611 9.528869 9.938509 9.113508 37 H 8.326240 9.154260 10.513616 11.135746 10.472762 38 H 10.034510 10.646473 12.028866 12.830303 12.335235 39 H 8.101110 8.172877 9.469770 10.584748 10.536181 40 H 5.845694 6.097747 7.445952 8.444777 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388155 5.246161 0.000000 35 H 2.804243 7.004625 4.399275 3.488798 0.000000 36 H 7.763648 9.348698 8.016766 5.250617 5.199770 37 H 9.098686 9.414622 9.050784 5.696846 6.828817 38 H 10.984085 10.350804 10.832938 7.057677 8.936626 39 H 9.377391 8.350046 9.752894 4.963963 8.038072 40 H 7.067304 7.169707 7.724721 2.691087 5.585017 41 H 3.358320 5.064696 5.006588 3.154339 4.414026 42 H 3.376735 6.943425 5.222099 6.904326 5.947149 43 H 2.129379 6.934119 3.784991 6.532446 4.530451 44 H 2.971937 5.153366 2.541338 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395413 3.255553 46 H 4.353278 7.438485 6.391901 2.552959 3.054030 47 H 4.500953 8.579709 6.691632 3.837353 2.508586 48 H 3.199574 7.595331 5.774869 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175926 8.844823 10.138297 7.348479 5.422749 42 H 10.993712 12.213750 13.900976 11.566763 9.466296 43 H 9.610305 11.099063 13.062634 11.485742 9.182454 44 H 5.522576 6.719439 8.685135 7.983151 5.777219 45 H 4.826452 5.503083 7.206569 6.318510 4.272267 46 H 5.800030 6.802176 8.358543 6.287317 3.970819 47 H 5.429683 6.936647 8.818349 7.499731 5.133059 48 H 6.718208 8.072418 9.857032 7.990518 5.625116 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371529 6.436931 6.187932 4.651631 4.331888 47 H 4.720232 6.816444 6.074745 4.766734 4.906389 48 H 3.315816 5.104014 4.705299 4.427657 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468919107 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070398888 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000002 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. B after Tr= 0.000020 -0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 9. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2001 60. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000109 0.000005692 0.000002214 2 9 0.000002898 0.000004293 0.000002007 3 9 -0.000002744 -0.000002420 -0.000001267 4 8 -0.000001067 -0.000001332 -0.000000642 5 7 0.000004754 -0.000001315 0.000000124 6 7 0.000004543 -0.000003689 -0.000000863 7 7 0.000007489 -0.000003073 -0.000000282 8 7 -0.000001469 0.000001269 0.000000292 9 7 -0.000003621 -0.000007470 -0.000003302 10 6 0.000006227 -0.000004684 -0.000001082 11 6 0.000006409 -0.000000981 0.000000425 12 6 0.000003170 0.000000606 0.000000602 13 6 0.000000241 0.000000793 0.000000331 14 6 -0.000001128 0.000003177 0.000001086 15 6 -0.000004045 0.000003387 0.000000814 16 6 -0.000000884 0.000003157 0.000001120 17 6 -0.000000270 0.000004032 0.000001530 18 6 -0.000001105 0.000001719 0.000000509 19 6 -0.000003306 -0.000005833 -0.000002760 20 6 -0.000001623 -0.000000243 -0.000000295 21 6 -0.000000862 -0.000000045 -0.000000087 22 6 -0.000001320 -0.000001911 -0.000000912 23 6 -0.000002654 -0.000004004 -0.000001828 24 6 -0.000003450 -0.000004225 -0.000001977 25 6 -0.000002895 -0.000002366 -0.000001269 26 6 0.000000139 0.000000863 0.000000354 27 6 -0.000001272 -0.000000855 -0.000000482 28 6 -0.000001361 -0.000000728 -0.000000471 29 6 -0.000000067 0.000001024 0.000000394 30 6 0.000001367 0.000002737 0.000001231 31 6 0.000001456 0.000002615 0.000001183 32 1 0.000006580 -0.000006702 -0.000001779 33 1 0.000006837 0.000000898 0.000001166 34 1 -0.000001330 -0.000001186 -0.000000621 35 1 -0.000000116 0.000004757 0.000001823 36 1 0.000000123 0.000004854 0.000001888 37 1 0.000000150 0.000001571 0.000000623 38 1 -0.000000793 -0.000001703 -0.000000770 39 1 -0.000004448 -0.000005837 -0.000002799 40 1 -0.000003520 -0.000002521 -0.000001406 41 1 -0.000002293 -0.000002268 -0.000001152 42 1 -0.000000185 0.000001052 0.000000387 43 1 0.000002422 0.000004160 0.000001898 44 1 0.000004084 0.000002346 0.000001408 45 1 0.000003129 0.000000069 0.000000398 46 1 -0.000005057 0.000001769 0.000000064 47 1 -0.000005000 0.000005045 0.000001337 48 1 -0.000004243 0.000003504 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000013 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= -3.50D-11 DEPred=-2.27D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-1.94389778D-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= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 0.00000 0.00000 0.00000 0.00000 1.24372 D6 -0.85111 -0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93437 0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 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-0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.024524D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902583 8.103193 6.706964 2 9 0 -1.697972 11.030856 3.033314 3 9 0 2.321143 9.169676 -0.074239 4 8 0 1.177308 8.315308 4.492342 5 7 0 1.079646 11.286668 4.980770 6 7 0 2.365446 11.070320 5.325515 7 7 0 2.158586 13.025053 4.211876 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577043 4.015008 12.028594 10 6 0 2.968308 12.140086 4.844121 11 6 0 0.977263 12.448357 4.315565 12 6 0 0.046913 10.313805 5.240855 13 6 0 0.063481 9.133611 4.239505 14 6 0 -1.258130 8.319261 4.395882 15 6 0 -1.262504 7.089585 3.487094 16 6 0 -1.427898 7.895382 5.824325 17 6 0 -2.170524 7.374867 8.072295 18 6 0 -0.877202 7.027845 7.795477 19 6 0 2.820725 4.525153 11.313072 20 6 0 0.069100 6.385313 8.712489 21 6 0 -0.209366 6.270738 10.078594 22 6 0 0.686369 5.659832 10.934073 23 6 0 1.889805 5.153202 10.432558 24 6 0 2.181360 5.264838 9.070382 25 6 0 1.275700 5.875486 8.223215 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221333 9.171605 1.995011 28 6 0 1.317702 9.627938 0.693630 29 6 0 0.424062 10.533386 0.153380 30 6 0 -0.604302 11.000355 0.960180 31 6 0 -0.697944 10.542410 2.259040 32 1 0 4.029002 12.289437 4.960295 33 1 0 0.037500 12.824261 3.946790 34 1 0 0.991856 7.854069 5.328291 35 1 0 -2.085135 8.975082 4.125311 36 1 0 -2.727353 7.232238 8.982024 37 1 0 -1.127568 6.672526 10.482516 38 1 0 0.464495 5.577935 11.988013 39 1 0 3.110664 4.872300 8.683978 40 1 0 1.494892 5.956687 7.169173 41 1 0 1.937673 8.464722 2.381702 42 1 0 0.534552 10.864825 -0.868154 43 1 0 -1.328847 11.713572 0.596333 44 1 0 -0.907555 10.831525 5.209442 45 1 0 0.199135 9.921040 6.243299 46 1 0 -0.412081 6.452175 3.721664 47 1 0 -2.178032 6.518118 3.627611 48 1 0 -1.197672 7.387411 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849536 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382602 3.401938 5.619260 3.012819 0.000000 6 N 6.201966 4.665523 5.724661 3.113831 1.348680 7 N 7.487697 4.498763 5.767246 4.819053 2.185702 8 N 2.551101 5.225479 7.390727 2.793670 4.523557 9 N 9.328374 12.568331 13.214630 9.002577 10.430045 10 C 7.364377 5.126751 5.782077 4.237966 2.077026 11 C 6.297019 3.287910 5.641466 4.141662 1.342573 12 C 3.966839 2.903794 5.893333 2.414965 1.442444 13 C 3.993451 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752975 3.991135 5.463735 2.909571 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301184 17 C 1.711870 6.243468 9.474304 4.990839 5.951749 18 C 2.538386 6.275026 8.760667 4.097472 5.467120 19 C 8.171588 11.458498 12.308210 7.974236 9.425895 20 C 3.975442 7.546962 9.488465 4.771021 6.242613 21 C 4.688198 8.631954 10.857593 6.108137 7.266974 22 C 6.059624 9.846571 11.669380 6.984875 8.201083 23 C 6.749036 10.107807 11.256594 6.767033 8.246075 24 C 6.283987 9.205562 9.944416 5.592132 7.362143 25 C 4.971896 7.896558 8.988458 4.458904 6.311321 26 C 5.204110 2.363733 3.615437 2.349629 2.869894 27 C 6.352219 3.613478 2.343370 2.640425 3.661738 28 C 7.503056 4.066521 1.344068 4.021558 4.603002 29 C 7.740922 3.611721 2.347430 4.930907 4.929596 30 C 6.833826 2.344127 3.602726 4.781191 4.368387 31 C 5.531206 1.355778 4.055056 3.669359 3.334900 32 H 8.283862 6.172156 6.164107 4.913740 3.115231 33 H 6.208956 2.657556 5.894039 4.682676 2.125883 34 H 4.138775 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359780 6.090105 3.348664 4.011369 36 H 2.442369 7.132760 10.547837 6.047864 6.851399 37 H 4.410474 8.649335 11.383077 6.625207 7.512077 38 H 6.753045 10.705009 12.721858 8.011641 9.059222 39 H 7.106785 9.642654 9.787602 5.758644 7.680032 40 H 4.915172 7.283330 7.966995 3.581812 5.776698 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889396 43 H 7.269890 2.557583 4.499277 5.745250 5.020595 44 H 3.696823 2.323795 6.411202 3.345480 2.051443 45 H 3.624943 3.890335 6.706620 2.569250 2.057722 46 H 4.223798 4.805378 5.409641 2.567366 5.213724 47 H 3.538340 4.576947 6.401330 3.903327 5.931490 48 H 4.648435 3.724848 4.678739 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688059 0.000000 9 N 9.806970 12.012244 7.606817 0.000000 10 C 1.318931 1.355931 6.152066 10.862969 0.000000 11 C 2.201372 1.318656 5.760547 11.720540 2.082946 12 C 2.440303 3.587315 3.289163 9.910099 3.468032 13 C 3.198328 4.419678 2.953896 9.960678 4.224035 14 C 4.643582 5.818272 2.463264 10.008186 5.715102 15 C 5.691051 6.889045 3.133088 10.287441 6.726726 16 C 4.971771 6.463465 1.301534 8.865647 6.189098 17 C 6.463451 8.097446 2.300813 7.744383 7.715958 18 C 5.740827 7.617396 1.376349 6.843739 7.045102 19 C 8.882417 11.095662 6.465061 1.159412 9.992813 20 C 6.220458 8.289006 2.455742 5.377784 7.515789 21 C 7.228929 9.254531 3.729602 4.819513 8.482132 22 C 7.971739 10.079774 4.867796 3.501345 9.180874 23 C 7.830736 10.036691 5.070827 2.586423 9.011679 24 C 6.910973 9.155684 4.228669 3.501574 8.108613 25 C 6.047357 8.245401 2.849237 4.820629 7.316311 26 C 3.621380 4.165714 4.409969 11.310403 4.258627 27 C 4.000797 4.543347 5.167452 11.524437 4.470037 28 C 4.963123 4.962412 6.510138 12.848775 5.124642 29 C 5.550518 5.068369 7.178637 13.908676 5.572945 30 C 5.280194 4.722974 6.658394 13.740033 5.398845 31 C 4.366500 4.258738 5.336327 12.503066 4.761997 32 H 2.094528 2.144695 6.882985 10.891799 1.077439 33 H 3.224364 2.146997 6.088929 12.467833 3.140531 34 H 3.497289 5.417261 1.961384 8.143442 4.744546 35 H 5.063417 5.866765 3.314894 10.914416 6.005933 36 H 7.351023 8.954519 3.340553 7.705684 8.581944 37 H 7.624723 9.511799 4.075892 5.620153 8.857872 38 H 8.841312 10.899441 5.825718 3.483151 10.018288 39 H 7.088729 9.347381 4.861799 3.484095 8.221039 40 H 5.505106 7.690767 2.492030 5.632002 6.768400 41 H 3.954512 4.918837 4.919461 10.749419 4.542468 42 H 6.461883 5.754196 8.247111 14.916530 6.338733 43 H 6.035456 5.191755 7.413520 14.629841 6.057322 44 H 3.283754 3.899735 3.763647 10.633784 4.107080 45 H 2.618411 4.195357 2.695676 8.930908 3.814470 46 H 5.622656 7.074699 2.924635 9.531945 6.711130 47 H 6.651964 7.841417 3.442840 10.486323 7.718240 48 H 5.879931 6.795550 4.132812 11.228155 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503812 1.499648 2.477763 17 C 7.054211 4.644506 4.772236 3.903890 4.682943 18 C 6.703043 4.263522 4.238404 3.656516 4.326018 19 C 10.730360 8.835969 8.881195 8.881432 9.192116 20 C 7.544416 5.242689 5.249834 4.912717 5.438190 21 C 8.531329 6.309975 6.508874 6.131033 6.725138 22 C 9.485428 7.381132 7.567851 7.321310 7.829418 23 C 9.563976 7.548633 7.585052 7.508321 7.869314 24 C 8.698339 6.686794 6.541421 6.558243 6.809039 25 C 7.652545 5.486626 5.287229 5.200078 5.508843 26 C 3.289614 2.527682 1.516853 2.516190 3.004267 27 C 4.022642 3.635847 2.525830 3.555054 3.567991 28 C 4.603159 4.771014 3.793503 4.696192 4.572105 29 C 4.614859 5.106159 4.334260 5.072568 5.081134 30 C 3.982043 4.384018 3.832055 4.406791 4.702409 31 C 3.266228 3.081930 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702332 4.709073 5.898122 34 H 4.704605 2.636448 1.919521 2.479562 3.009415 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918833 5.584707 5.821980 4.936895 5.688619 37 H 8.707573 6.489478 6.815476 6.306813 7.009142 38 H 10.311746 8.253907 8.534812 8.253651 8.805295 39 H 9.001727 7.131034 6.870038 7.025359 7.144827 40 H 7.110050 4.979913 4.552443 4.566402 4.737551 41 H 4.531177 3.894719 2.722396 3.780376 3.654316 42 H 5.438245 6.153162 5.413612 6.115855 6.037386 43 H 4.437424 5.042187 4.676268 5.095383 5.453637 44 H 2.639262 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183623 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753449 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258274 6.734839 27 C 4.828127 7.187930 6.530311 10.534412 7.363122 28 C 6.071582 8.466921 7.874918 11.877291 8.739321 29 C 6.522917 8.911641 8.507865 12.898899 9.517923 30 C 5.829158 8.135073 7.910538 12.682328 9.047120 31 C 4.500094 6.782017 6.560216 11.426456 7.714714 32 H 7.059180 8.501274 7.732622 10.104544 8.038561 33 H 5.474156 7.182692 7.017657 11.440439 8.010802 34 H 2.470418 4.214243 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268740 9.801497 6.920576 42 H 7.580110 9.971403 9.579873 13.921218 10.586378 43 H 6.474588 8.684630 8.601610 13.555103 9.809006 44 H 3.044630 4.662564 4.599617 9.535444 5.744040 45 H 2.631742 3.929823 3.455190 7.854357 4.314531 46 H 2.745161 4.782412 4.140493 8.473129 5.014413 47 H 2.699094 4.526510 4.395803 9.382206 5.560865 48 H 3.427876 5.713620 5.374979 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885103 6.674499 27 C 8.706678 9.619021 9.369451 8.139125 7.046835 28 C 10.083664 11.000506 10.733001 9.484331 8.412926 29 C 10.820410 11.834006 11.694285 10.505172 9.356472 30 C 10.279627 11.387079 11.407705 10.316563 9.085724 31 C 8.923638 10.050477 10.126520 9.085018 7.826036 32 H 8.965795 9.529475 9.243792 8.345753 7.704939 33 H 8.978231 10.028569 10.214763 9.380417 8.252662 34 H 5.149296 6.027669 5.844189 4.703434 3.517946 35 H 6.802468 8.064202 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286464 9.087146 8.705443 7.418698 6.423833 42 H 11.894971 12.899906 12.734420 11.525899 10.396913 43 H 10.990494 12.148158 12.253551 11.212370 9.951696 44 H 6.707972 7.877716 8.206675 7.445553 6.197722 45 H 5.310468 6.355994 6.568146 5.796709 4.630936 46 H 6.362748 7.338477 7.212635 6.061724 4.842018 47 H 6.749224 7.894671 8.044725 7.085109 5.784532 48 H 7.780708 8.868336 8.852756 7.736732 6.467189 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138761 5.137781 5.713068 6.259851 6.255410 33 H 3.393760 4.307297 4.736925 4.448315 3.557863 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949811 4.038893 36 H 7.234993 8.256610 9.528868 9.938509 9.113509 37 H 8.326241 9.154259 10.513615 11.135747 10.472765 38 H 10.034511 10.646471 12.028864 12.830303 12.335237 39 H 8.101110 8.172874 9.469766 10.584745 10.536180 40 H 5.845693 6.097744 7.445948 8.444774 8.270236 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360042 3.611741 4.716632 5.485260 5.324349 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717771 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416209 5.388150 5.246156 0.000000 35 H 2.804244 7.004629 4.399277 3.488797 0.000000 36 H 7.763649 9.348684 8.016777 5.250615 5.199770 37 H 9.098688 9.414607 9.050797 5.696845 6.828818 38 H 10.984088 10.350787 10.832951 7.057676 8.936627 39 H 9.377391 8.350035 9.752896 4.963963 8.038071 40 H 7.067304 7.169699 7.724722 2.691088 5.585016 41 H 3.358320 5.064705 5.006570 3.154338 4.414026 42 H 3.376735 6.943451 5.222082 6.904325 5.947149 43 H 2.129379 6.934142 3.784983 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533713 2.451207 45 H 4.131001 4.682230 3.705236 2.395415 3.255550 46 H 4.353276 7.438485 6.391893 2.552959 3.054030 47 H 4.500952 8.579711 6.691629 3.837352 2.508586 48 H 3.199572 7.595339 5.774861 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844820 10.138293 7.348475 5.422746 42 H 10.993713 12.213751 13.900976 11.566760 9.466293 43 H 9.610306 11.099066 13.062637 11.485742 9.182454 44 H 5.522581 6.719448 8.685145 7.983160 5.777226 45 H 4.826448 5.503085 7.206574 6.318520 4.272274 46 H 5.800031 6.802175 8.358540 6.287312 3.970815 47 H 5.429683 6.936645 8.818345 7.499725 5.133053 48 H 6.718209 8.072417 9.857030 7.990514 5.625112 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371527 6.436927 6.187928 4.651632 4.331888 47 H 4.720231 6.816442 6.074743 4.766736 4.906386 48 H 3.315816 5.104011 4.705296 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6467707791 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069187609 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 3.50D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3280. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2397 2136. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000068 0.000005697 0.000002203 2 9 0.000002930 0.000004285 0.000001989 3 9 -0.000002704 -0.000002438 -0.000001302 4 8 -0.000001099 -0.000001345 -0.000000639 5 7 0.000004820 -0.000001397 0.000000159 6 7 0.000004363 -0.000003703 -0.000001008 7 7 0.000007658 -0.000003023 -0.000000231 8 7 -0.000001544 0.000001309 0.000000302 9 7 -0.000003673 -0.000007429 -0.000003343 10 6 0.000006269 -0.000004614 -0.000001129 11 6 0.000006301 -0.000001098 0.000000564 12 6 0.000003189 0.000000658 0.000000572 13 6 0.000000272 0.000000869 0.000000312 14 6 -0.000001149 0.000003182 0.000001085 15 6 -0.000004042 0.000003397 0.000000826 16 6 -0.000000776 0.000003092 0.000001150 17 6 -0.000000269 0.000004013 0.000001551 18 6 -0.000001074 0.000001732 0.000000436 19 6 -0.000003135 -0.000005953 -0.000002611 20 6 -0.000001626 -0.000000245 -0.000000296 21 6 -0.000000873 -0.000000044 -0.000000090 22 6 -0.000001375 -0.000001879 -0.000000896 23 6 -0.000002724 -0.000003961 -0.000001859 24 6 -0.000003450 -0.000004211 -0.000002063 25 6 -0.000002907 -0.000002355 -0.000001293 26 6 0.000000079 0.000000904 0.000000349 27 6 -0.000001304 -0.000000853 -0.000000437 28 6 -0.000001393 -0.000000711 -0.000000453 29 6 -0.000000073 0.000001043 0.000000370 30 6 0.000001376 0.000002722 0.000001274 31 6 0.000001506 0.000002566 0.000001210 32 1 0.000006581 -0.000006700 -0.000001796 33 1 0.000006806 0.000000926 0.000001171 34 1 -0.000001311 -0.000001186 -0.000000620 35 1 -0.000000123 0.000004753 0.000001828 36 1 0.000000121 0.000004855 0.000001894 37 1 0.000000150 0.000001573 0.000000625 38 1 -0.000000791 -0.000001704 -0.000000755 39 1 -0.000004426 -0.000005847 -0.000002802 40 1 -0.000003520 -0.000002525 -0.000001390 41 1 -0.000002284 -0.000002278 -0.000001160 42 1 -0.000000183 0.000001054 0.000000388 43 1 0.000002420 0.000004169 0.000001896 44 1 0.000004106 0.000002314 0.000001403 45 1 0.000003128 0.000000086 0.000000384 46 1 -0.000005068 0.000001769 0.000000062 47 1 -0.000005005 0.000005034 0.000001329 48 1 -0.000004243 0.000003497 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007658 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000217 RMS 0.000000038 Search for a local minimum. Step number 197 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 197 DE= 1.55D-11 DEPred=-1.02D-12 R=-1.51D+01 Trust test=-1.51D+01 RLast= 2.88D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-2.24632950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002218 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54863 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.021814D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103173 6.706952 2 9 0 -1.697959 11.030863 3.033333 3 9 0 2.321136 9.169686 -0.074248 4 8 0 1.177308 8.315286 4.492329 5 7 0 1.079656 11.286654 4.980767 6 7 0 2.365466 11.070296 5.325465 7 7 0 2.158574 13.025057 4.211884 8 7 0 -0.480508 7.326295 6.511772 9 7 0 3.577043 4.015043 12.028616 10 6 0 2.968314 12.140072 4.844079 11 6 0 0.977253 12.448361 4.315595 12 6 0 0.046929 10.313786 5.240859 13 6 0 0.063486 9.133598 4.239502 14 6 0 -1.258130 8.319256 4.395878 15 6 0 -1.262512 7.089584 3.487086 16 6 0 -1.427899 7.895373 5.824319 17 6 0 -2.170532 7.374849 8.072286 18 6 0 -0.877207 7.027836 7.795472 19 6 0 2.820724 4.525179 11.313089 20 6 0 0.069096 6.385311 8.712489 21 6 0 -0.209375 6.270737 10.078593 22 6 0 0.686360 5.659840 10.934078 23 6 0 1.889803 5.153218 10.432569 24 6 0 2.181364 5.264854 9.070395 25 6 0 1.275703 5.875494 8.223222 26 6 0 0.192757 9.629652 2.811895 27 6 0 1.221331 9.171603 1.995005 28 6 0 1.317700 9.627948 0.693627 29 6 0 0.424064 10.533406 0.153388 30 6 0 -0.604295 11.000375 0.960195 31 6 0 -0.697937 10.542418 2.259051 32 1 0 4.029012 12.289419 4.960223 33 1 0 0.037479 12.824277 3.946860 34 1 0 0.991858 7.854049 5.328280 35 1 0 -2.085132 8.975082 4.125310 36 1 0 -2.727363 7.232216 8.982012 37 1 0 -1.127582 6.672519 10.482510 38 1 0 0.464482 5.577943 11.988016 39 1 0 3.110673 4.872323 8.683995 40 1 0 1.494900 5.956695 7.169181 41 1 0 1.937668 8.464712 2.381688 42 1 0 0.534553 10.864854 -0.868143 43 1 0 -1.328836 11.713600 0.596356 44 1 0 -0.907541 10.831505 5.209462 45 1 0 0.199164 9.921015 6.243299 46 1 0 -0.412095 6.452166 3.721654 47 1 0 -2.178045 6.518123 3.627599 48 1 0 -1.197677 7.387413 2.442114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647054 4.215470 4.784556 0.000000 5 N 5.382616 3.401921 5.619252 3.012829 0.000000 6 N 6.201995 4.665495 5.724612 3.113827 1.348680 7 N 7.487703 4.498738 5.767256 4.819075 2.185702 8 N 2.551101 5.225471 7.390734 2.793672 4.523552 9 N 9.328373 12.568313 13.214650 9.002579 10.430026 10 C 7.364399 5.126719 5.782039 4.237974 2.077026 11 C 6.297018 3.287895 5.641493 4.141687 1.342573 12 C 3.966851 2.903792 5.893331 2.414966 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789335 2.437350 3.822668 15 C 3.752967 3.991139 5.463740 2.909567 5.033114 16 C 1.731166 4.206405 7.104381 2.955948 4.301186 17 C 1.711870 6.243462 9.474309 4.990845 5.951758 18 C 2.538386 6.275017 8.760674 4.097476 5.467121 19 C 8.171588 11.458481 12.308228 7.974239 9.425877 20 C 3.975442 7.546950 9.488476 4.771025 6.242607 21 C 4.688197 8.631939 10.857604 6.108143 7.266970 22 C 6.059623 9.846555 11.669394 6.984880 8.201075 23 C 6.749036 10.107791 11.256610 6.767035 8.246061 24 C 6.283987 9.205548 9.944433 5.592132 7.362125 25 C 4.971897 7.896547 8.988473 4.458904 6.311308 26 C 5.204112 2.363733 3.615437 2.349629 2.869886 27 C 6.352221 3.613478 2.343370 2.640426 3.661733 28 C 7.503057 4.066520 1.344068 4.021558 4.602992 29 C 7.740922 3.611721 2.347430 4.930908 4.929581 30 C 6.833825 2.344127 3.602726 4.781191 4.368369 31 C 5.531206 1.355778 4.055056 3.669358 3.334885 32 H 8.283890 6.172120 6.164047 4.913744 3.115231 33 H 6.208941 2.657557 5.894101 4.682707 2.125883 34 H 4.138783 4.753319 5.717096 0.972596 3.451268 35 H 2.844879 2.359779 6.090103 3.348664 4.011365 36 H 2.442369 7.132754 10.547842 6.047871 6.851410 37 H 4.410471 8.649320 11.383086 6.625214 7.512078 38 H 6.753043 10.704992 12.721871 8.011647 9.059214 39 H 7.106786 9.642641 9.787621 5.758641 7.680011 40 H 4.915174 7.283321 7.967009 3.581808 5.776682 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587613 5.970603 5.889380 43 H 7.269888 2.557584 4.499278 5.745250 5.020574 44 H 3.696822 2.323799 6.411208 3.345479 2.051442 45 H 3.624969 3.890337 6.706613 2.569247 2.057723 46 H 4.223789 4.805382 5.409652 2.567363 5.213728 47 H 3.538328 4.576949 6.401335 3.903325 5.931489 48 H 4.648428 3.724855 4.678741 3.271832 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688059 0.000000 9 N 9.806974 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152074 10.862975 0.000000 11 C 2.201372 1.318656 5.760539 11.720514 2.082946 12 C 2.440303 3.587315 3.289150 9.910071 3.468032 13 C 3.198316 4.419685 2.953893 9.960672 4.224030 14 C 4.643576 5.818272 2.463265 10.008189 5.715099 15 C 5.691040 6.889050 3.133096 10.287460 6.726720 16 C 4.971782 6.463467 1.301534 8.865647 6.189106 17 C 6.463484 8.097451 2.300813 7.744383 7.715984 18 C 5.740849 7.617397 1.376349 6.843739 7.045120 19 C 8.882424 11.095652 6.465062 1.159412 9.992820 20 C 6.220476 8.289004 2.455743 5.377784 7.515805 21 C 7.228955 9.254529 3.729602 4.819513 8.482154 22 C 7.971761 10.079769 4.867797 3.501345 9.180893 23 C 7.830745 10.036684 5.070828 2.586424 9.011689 24 C 6.910973 9.155676 4.228670 3.501574 8.108616 25 C 6.047359 8.245396 2.849239 4.820629 7.316316 26 C 3.621347 4.165715 4.409969 11.310401 4.258603 27 C 4.000755 4.543357 5.167456 11.524445 4.470010 28 C 4.963074 4.962414 6.510143 12.848786 5.124602 29 C 5.550466 5.068357 7.178639 13.908680 5.572896 30 C 5.280147 4.722951 6.658392 13.740029 5.398797 31 C 4.366461 4.258721 5.336324 12.503059 4.761960 32 H 2.094528 2.144695 6.882998 10.891820 1.077439 33 H 3.224364 2.146997 6.088915 12.467794 3.140531 34 H 3.497291 5.417277 1.961387 8.143443 4.744557 35 H 5.063410 5.866757 3.314893 10.914415 6.005923 36 H 7.351061 8.954525 3.340553 7.705682 8.581974 37 H 7.624758 9.511799 4.075891 5.620153 8.857901 38 H 8.841339 10.899436 5.825718 3.483151 10.018311 39 H 7.088718 9.347371 4.861801 3.484095 8.221034 40 H 5.505097 7.690762 2.492033 5.632002 6.768397 41 H 3.954478 4.918858 4.919467 10.749434 4.542452 42 H 6.461829 5.754181 8.247114 14.916536 6.338680 43 H 6.035410 5.191723 7.413517 14.629832 6.057271 44 H 3.283756 3.899731 3.763623 10.633744 4.107080 45 H 2.618422 4.195357 2.695664 8.930872 3.814476 46 H 5.622648 7.074713 2.924644 9.531968 6.711131 47 H 6.651956 7.841419 3.442852 10.486350 7.718235 48 H 5.879908 6.795553 4.132818 11.228173 6.761116 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439246 1.547848 0.000000 14 C 4.696051 2.528898 1.560217 0.000000 15 C 5.866811 3.896902 2.549980 1.529058 0.000000 16 C 5.365697 2.892105 2.503813 1.499648 2.477763 17 C 7.054204 4.644509 4.772239 3.903890 4.682941 18 C 6.703034 4.263513 4.238403 3.656516 4.326022 19 C 10.730336 8.835943 8.881189 8.881434 9.192133 20 C 7.544402 5.242673 5.249831 4.912718 5.438200 21 C 8.531311 6.309961 6.508872 6.131033 6.725145 22 C 9.485407 7.381113 7.567847 7.321311 7.829429 23 C 9.563955 7.548609 7.585047 7.508323 7.869329 24 C 8.698320 6.686768 6.541415 6.558247 6.809057 25 C 7.652529 5.486603 5.287224 5.200081 5.508860 26 C 3.289630 2.527681 1.516853 2.516190 3.004270 27 C 4.022668 3.635846 2.525830 3.555055 3.567995 28 C 4.603182 4.771012 3.793503 4.696194 4.572111 29 C 4.614871 5.106156 4.334260 5.072570 5.081141 30 C 3.982043 4.384015 3.832055 4.406792 4.702416 31 C 3.266228 3.081927 2.546905 3.134054 3.707948 32 H 3.123147 4.454084 5.118988 6.635854 7.563640 33 H 1.077243 2.824374 3.702353 4.709080 5.898142 34 H 4.704619 2.636444 1.919520 2.479564 3.009417 35 H 4.634445 2.753591 2.157482 1.089609 2.153866 36 H 7.918825 5.584711 5.821984 4.936895 5.688616 37 H 8.707556 6.489469 6.815475 6.306812 7.009145 38 H 10.311723 8.253889 8.534808 8.253651 8.805305 39 H 9.001708 7.131005 6.870031 7.025364 7.144848 40 H 7.110038 4.979889 4.552437 4.566408 4.737571 41 H 4.531208 3.894718 2.722396 3.780377 3.654318 42 H 5.438255 6.153159 5.413612 6.115857 6.037394 43 H 4.437415 5.042183 4.676267 5.095383 5.453645 44 H 2.639256 1.086292 2.183255 2.663874 4.134557 45 H 3.272452 1.087350 2.157229 2.846455 4.213101 46 H 6.183640 4.175021 2.772079 2.157864 1.088362 47 H 6.752553 4.686169 3.498514 2.163464 1.088353 48 H 5.818371 4.236234 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305753 5.195469 4.257325 1.427012 2.791362 24 C 5.521179 4.938349 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258272 6.734838 27 C 4.828129 7.187934 6.530315 10.534420 7.363128 28 C 6.071584 8.466925 7.874922 11.877302 8.739327 29 C 6.522918 8.911642 8.507866 12.898903 9.517926 30 C 5.829157 8.135071 7.910535 12.682324 9.047117 31 C 4.500092 6.782015 6.560212 11.426449 7.714709 32 H 7.059192 8.501310 7.732650 10.104567 8.038589 33 H 5.474147 7.182668 7.017635 11.440402 8.010774 34 H 2.470423 4.214251 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718491 2.721968 4.570564 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157533 5.876048 4.619403 2.667717 3.397224 40 H 3.756312 4.032635 2.677027 4.580286 2.144395 41 H 4.847979 7.102676 6.268748 9.801512 6.920586 42 H 7.580112 9.971403 9.579875 13.921223 10.586381 43 H 6.474586 8.684626 8.601606 13.555095 9.809000 44 H 3.044617 4.662550 4.599594 9.535406 5.744010 45 H 2.631750 3.929836 3.455185 7.854323 4.314512 46 H 2.745160 4.782410 4.140498 8.473151 5.014424 47 H 2.699095 4.526508 4.395811 9.382232 5.560880 48 H 3.427877 5.713618 5.374983 10.150573 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015542 9.053889 8.999616 7.885102 6.674499 27 C 8.706684 9.619028 9.369459 8.139133 7.046842 28 C 10.083670 11.000513 10.733010 9.484341 8.412935 29 C 10.820411 11.834007 11.694289 10.505178 9.356477 30 C 10.279622 11.387074 11.407701 10.316561 9.085723 31 C 8.923631 10.050469 10.126513 9.085012 7.826031 32 H 8.965833 9.529511 9.243816 8.345767 7.704954 33 H 8.978194 10.028530 10.214728 9.380390 8.252639 34 H 5.149302 6.027674 5.844191 4.703433 3.517945 35 H 6.802465 8.064200 8.377844 7.511501 6.139669 36 H 2.909845 4.235143 5.267312 5.289038 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087159 8.705456 7.418711 6.423844 42 H 11.894973 12.899908 12.734425 11.525906 10.396920 43 H 10.990485 12.148148 12.253543 11.212366 9.951692 44 H 6.707942 7.877682 8.206639 7.445518 6.197689 45 H 5.310453 6.355972 6.568115 5.796674 4.630905 46 H 6.362758 7.338491 7.212655 6.061746 4.842038 47 H 6.749236 7.894688 8.044748 7.085136 5.784557 48 H 7.780715 8.868346 8.852770 7.736749 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138728 5.137740 5.713010 6.259784 6.255350 33 H 3.393800 4.307350 4.736982 4.448366 3.557901 34 H 3.181748 3.591563 4.973218 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949809 4.038892 36 H 7.234994 8.256614 9.528871 9.938509 9.113506 37 H 8.326239 9.154264 10.513619 11.135745 10.472758 38 H 10.034509 10.646478 12.028871 12.830303 12.335230 39 H 8.101109 8.172883 9.469778 10.584753 10.536180 40 H 5.845693 6.097751 7.445958 8.444781 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176196 5.236976 4.263420 45 H 3.443758 4.433334 5.668851 6.124755 5.451766 46 H 3.360048 3.611749 4.716643 5.485272 5.324359 47 H 3.995959 4.611082 5.522629 5.913004 5.448148 48 H 2.664147 3.038888 3.795303 4.214924 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.717726 0.000000 33 H 2.931964 4.152748 0.000000 34 H 4.416208 5.388160 5.246172 0.000000 35 H 2.804243 7.004618 4.399275 3.488799 0.000000 36 H 7.763647 9.348727 8.016748 5.250623 5.199769 37 H 9.098681 9.414652 9.050758 5.696852 6.828813 38 H 10.984079 10.350829 10.832907 7.057682 8.936623 39 H 9.377387 8.350038 9.752873 4.963959 8.038074 40 H 7.067302 7.169701 7.724708 2.691082 5.585019 41 H 3.358320 5.064676 5.006624 3.154341 4.414025 42 H 3.376735 6.943377 5.222133 6.904327 5.947148 43 H 2.129379 6.934078 3.785009 6.532446 4.530450 44 H 2.971940 5.153367 2.541332 3.533706 2.451206 45 H 4.131000 4.682239 3.705226 2.395407 3.255561 46 H 4.353283 7.438481 6.391919 2.552961 3.054030 47 H 4.500955 8.579703 6.691640 3.837356 2.508585 48 H 3.199579 7.595315 5.774890 3.652638 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263637 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175931 8.844831 10.138306 7.348488 5.422756 42 H 10.993713 12.213750 13.900977 11.566770 9.466302 43 H 9.610302 11.099055 13.062625 11.485739 9.182454 44 H 5.522569 6.719421 8.685111 7.983124 5.777196 45 H 4.826463 5.503080 7.206556 6.318479 4.272239 46 H 5.800027 6.802180 8.358553 6.287339 3.970839 47 H 5.429680 6.936650 8.818359 7.499756 5.133082 48 H 6.718206 8.072419 9.857038 7.990534 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246441 4.715540 0.000000 45 H 4.478310 7.181638 6.118505 1.767090 0.000000 46 H 3.371533 6.436939 6.187938 4.651628 4.331887 47 H 4.720233 6.816447 6.074748 4.766732 4.906393 48 H 3.315813 5.104019 4.705307 4.427658 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704137 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 3134.6472331172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073810908 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000024 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1084. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1084. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000171 0.000005677 0.000002213 2 9 0.000002852 0.000004296 0.000002041 3 9 -0.000002820 -0.000002389 -0.000001207 4 8 -0.000001006 -0.000001346 -0.000000648 5 7 0.000004774 -0.000000990 -0.000000034 6 7 0.000004891 -0.000003793 -0.000000665 7 7 0.000007040 -0.000003190 -0.000000376 8 7 -0.000001319 0.000001198 0.000000333 9 7 -0.000003582 -0.000007508 -0.000003280 10 6 0.000006200 -0.000004851 -0.000000970 11 6 0.000006434 -0.000000711 0.000000236 12 6 0.000003102 0.000000538 0.000000646 13 6 0.000000183 0.000000648 0.000000358 14 6 -0.000001120 0.000003151 0.000001068 15 6 -0.000004045 0.000003372 0.000000776 16 6 -0.000001078 0.000003325 0.000001033 17 6 -0.000000220 0.000004079 0.000001516 18 6 -0.000001117 0.000001649 0.000000674 19 6 -0.000003275 -0.000005843 -0.000002710 20 6 -0.000001642 -0.000000245 -0.000000287 21 6 -0.000000875 0.000000001 -0.000000192 22 6 -0.000001463 -0.000001860 -0.000000867 23 6 -0.000002598 -0.000004028 -0.000001886 24 6 -0.000003415 -0.000004216 -0.000002080 25 6 -0.000002977 -0.000002344 -0.000001216 26 6 0.000000300 0.000000750 0.000000324 27 6 -0.000001259 -0.000000850 -0.000000530 28 6 -0.000001259 -0.000000813 -0.000000458 29 6 -0.000000073 0.000001005 0.000000419 30 6 0.000001307 0.000002800 0.000001174 31 6 0.000001369 0.000002704 0.000001169 32 1 0.000006617 -0.000006715 -0.000001750 33 1 0.000006969 0.000000844 0.000001204 34 1 -0.000001363 -0.000001162 -0.000000631 35 1 -0.000000098 0.000004765 0.000001818 36 1 0.000000121 0.000004841 0.000001871 37 1 0.000000185 0.000001548 0.000000613 38 1 -0.000000782 -0.000001714 -0.000000747 39 1 -0.000004456 -0.000005844 -0.000002782 40 1 -0.000003516 -0.000002523 -0.000001427 41 1 -0.000002320 -0.000002242 -0.000001148 42 1 -0.000000181 0.000001059 0.000000364 43 1 0.000002430 0.000004153 0.000001901 44 1 0.000004061 0.000002391 0.000001424 45 1 0.000003136 0.000000035 0.000000455 46 1 -0.000005042 0.000001767 0.000000068 47 1 -0.000005002 0.000005070 0.000001355 48 1 -0.000004239 0.000003514 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000053 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= 4.14D-11 DEPred=-1.02D-11 R=-4.05D+00 Trust test=-4.05D+00 RLast= 8.79D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-4.05972893D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002774 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54863 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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-0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000028 0.000004 NO Predicted change in Energy=-1.573487D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103201 6.706968 2 9 0 -1.697974 11.030853 3.033310 3 9 0 2.321145 9.169673 -0.074236 4 8 0 1.177310 8.315314 4.492346 5 7 0 1.079643 11.286673 4.980769 6 7 0 2.365442 11.070330 5.325522 7 7 0 2.158585 13.025055 4.211870 8 7 0 -0.480506 7.326302 6.511776 9 7 0 3.577041 4.014994 12.028588 10 6 0 2.968304 12.140093 4.844125 11 6 0 0.977261 12.448359 4.315556 12 6 0 0.046910 10.313810 5.240854 13 6 0 0.063481 9.133614 4.239506 14 6 0 -1.258129 8.319262 4.395884 15 6 0 -1.262500 7.089585 3.487098 16 6 0 -1.427896 7.895385 5.824327 17 6 0 -2.170521 7.374874 8.072299 18 6 0 -0.877201 7.027848 7.795479 19 6 0 2.820723 4.525142 11.313068 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209364 6.270737 10.078595 22 6 0 0.686370 5.659828 10.934073 23 6 0 1.889804 5.153194 10.432555 24 6 0 2.181358 5.264831 9.070379 25 6 0 1.275698 5.875482 8.223214 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221334 9.171605 1.995013 28 6 0 1.317704 9.627936 0.693631 29 6 0 0.424062 10.533381 0.153378 30 6 0 -0.604303 11.000350 0.960176 31 6 0 -0.697946 10.542407 2.259038 32 1 0 4.028997 12.289446 4.960304 33 1 0 0.037500 12.824259 3.946775 34 1 0 0.991857 7.854075 5.328294 35 1 0 -2.085135 8.975081 4.125311 36 1 0 -2.727349 7.232247 8.982028 37 1 0 -1.127564 6.672528 10.482518 38 1 0 0.464497 5.577931 11.988012 39 1 0 3.110660 4.872290 8.683974 40 1 0 1.494890 5.956683 7.169171 41 1 0 1.937676 8.464724 2.381706 42 1 0 0.534552 10.864817 -0.868157 43 1 0 -1.328849 11.713565 0.596327 44 1 0 -0.907559 10.831529 5.209438 45 1 0 0.199131 9.921047 6.243299 46 1 0 -0.412076 6.452177 3.721669 47 1 0 -2.178027 6.518117 3.627615 48 1 0 -1.197668 7.387410 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382598 3.401940 5.619261 3.012818 0.000000 6 N 6.201959 4.665527 5.724670 3.113832 1.348680 7 N 7.487693 4.498765 5.767244 4.819048 2.185701 8 N 2.551101 5.225481 7.390725 2.793670 4.523559 9 N 9.328374 12.568337 13.214626 9.002578 10.430056 10 C 7.364371 5.126755 5.782083 4.237964 2.077026 11 C 6.297016 3.287911 5.641461 4.141658 1.342573 12 C 3.966835 2.903794 5.893333 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437351 3.822669 15 C 3.752978 3.991135 5.463733 2.909571 5.033114 16 C 1.731166 4.206409 7.104377 2.955945 4.301183 17 C 1.711870 6.243468 9.474302 4.990837 5.951747 18 C 2.538386 6.275028 8.760665 4.097471 5.467122 19 C 8.171589 11.458503 12.308206 7.974237 9.425904 20 C 3.975442 7.546965 9.488462 4.771021 6.242617 21 C 4.688198 8.631958 10.857591 6.108136 7.266978 22 C 6.059624 9.846576 11.669377 6.984874 8.201090 23 C 6.749036 10.107812 11.256590 6.767033 8.246084 24 C 6.283986 9.205566 9.944412 5.592133 7.362152 25 C 4.971895 7.896561 8.988455 4.458905 6.311329 26 C 5.204109 2.363733 3.615437 2.349629 2.869895 27 C 6.352218 3.613478 2.343369 2.640425 3.661739 28 C 7.503055 4.066521 1.344068 4.021558 4.603003 29 C 7.740921 3.611721 2.347430 4.930907 4.929598 30 C 6.833825 2.344127 3.602726 4.781191 4.368389 31 C 5.531205 1.355778 4.055056 3.669359 3.334902 32 H 8.283855 6.172160 6.164117 4.913739 3.115231 33 H 6.208955 2.657554 5.894028 4.682670 2.125883 34 H 4.138773 4.753321 5.717092 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011370 36 H 2.442369 7.132761 10.547836 6.047862 6.851397 37 H 4.410474 8.649339 11.383075 6.625206 7.512080 38 H 6.753045 10.705014 12.721855 8.011640 9.059227 39 H 7.106785 9.642658 9.787598 5.758645 7.680043 40 H 4.915171 7.283332 7.966991 3.581814 5.776705 41 H 6.501281 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970602 5.889399 43 H 7.269889 2.557584 4.499277 5.745250 5.020598 44 H 3.696820 2.323795 6.411202 3.345480 2.051443 45 H 3.624936 3.890335 6.706620 2.569251 2.057722 46 H 4.223801 4.805377 5.409638 2.567366 5.213724 47 H 3.538344 4.576947 6.401329 3.903327 5.931490 48 H 4.648437 3.724847 4.678738 3.271840 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688061 0.000000 9 N 9.806978 12.012256 7.606817 0.000000 10 C 1.318931 1.355931 6.152067 10.862978 0.000000 11 C 2.201372 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587314 3.289167 9.910108 3.468032 13 C 3.198331 4.419676 2.953897 9.960681 4.224035 14 C 4.643583 5.818271 2.463264 10.008185 5.715103 15 C 5.691053 6.889043 3.133085 10.287435 6.726727 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463446 8.097445 2.300813 7.744384 7.715953 18 C 5.740825 7.617397 1.376349 6.843739 7.045101 19 C 8.882424 11.095672 6.465061 1.159412 9.992821 20 C 6.220459 8.289011 2.455742 5.377784 7.515791 21 C 7.228928 9.254536 3.729602 4.819513 8.482133 22 C 7.971740 10.079781 4.867796 3.501346 9.180878 23 C 7.830741 10.036700 5.070826 2.586424 9.011685 24 C 6.910981 9.155693 4.228668 3.501574 8.108621 25 C 6.047363 8.245408 2.849237 4.820629 7.316317 26 C 3.621386 4.165713 4.409970 11.310404 4.258631 27 C 4.000804 4.543344 5.167451 11.524436 4.470041 28 C 4.963132 4.962410 6.510137 12.848773 5.124648 29 C 5.550527 5.068370 7.178637 13.908675 5.572953 30 C 5.280202 4.722976 6.658394 13.740036 5.398852 31 C 4.366506 4.258739 5.336328 12.503069 4.762002 32 H 2.094528 2.144695 6.882985 10.891807 1.077439 33 H 3.224364 2.146997 6.088932 12.467847 3.140531 34 H 3.497290 5.417259 1.961383 8.143442 4.744545 35 H 5.063418 5.866766 3.314894 10.914416 6.005934 36 H 7.351016 8.954517 3.340553 7.705684 8.581938 37 H 7.624720 9.511803 4.075892 5.620153 8.857871 38 H 8.841312 10.899448 5.825718 3.483152 10.018290 39 H 7.088740 9.347391 4.861799 3.484094 8.221049 40 H 5.505114 7.690774 2.492029 5.632002 6.768408 41 H 3.954519 4.918833 4.919459 10.749416 4.542470 42 H 6.461892 5.754197 8.247111 14.916529 6.338741 43 H 6.035464 5.191758 7.413521 14.629844 6.057329 44 H 3.283753 3.899735 3.763652 10.633794 4.107080 45 H 2.618409 4.195358 2.695680 8.930919 3.814469 46 H 5.622658 7.074696 2.924632 9.531936 6.711130 47 H 6.651965 7.841416 3.442836 10.486313 7.718240 48 H 5.879935 6.795548 4.132810 11.228148 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439231 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054211 4.644505 4.772235 3.903890 4.682943 18 C 6.703046 4.263525 4.238405 3.656516 4.326016 19 C 10.730372 8.835978 8.881197 8.881431 9.192109 20 C 7.544422 5.242694 5.249835 4.912717 5.438187 21 C 8.531336 6.309980 6.508875 6.131033 6.725135 22 C 9.485437 7.381138 7.567853 7.321310 7.829414 23 C 9.563986 7.548641 7.585054 7.508320 7.869308 24 C 8.698348 6.686803 6.541423 6.558242 6.809032 25 C 7.652552 5.486634 5.287231 5.200077 5.508837 26 C 3.289611 2.527682 1.516853 2.516190 3.004267 27 C 4.022637 3.635847 2.525830 3.555053 3.567990 28 C 4.603155 4.771014 3.793503 4.696192 4.572104 29 C 4.614856 5.106159 4.334260 5.072568 5.081133 30 C 3.982041 4.384018 3.832055 4.406791 4.702408 31 C 3.266227 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702328 4.709071 5.898118 34 H 4.704603 2.636450 1.919521 2.479561 3.009414 35 H 4.634449 2.753588 2.157481 1.089609 2.153866 36 H 7.918833 5.584706 5.821979 4.936895 5.688620 37 H 8.707579 6.489482 6.815477 6.306814 7.009140 38 H 10.311755 8.253913 8.534813 8.253651 8.805291 39 H 9.001737 7.131043 6.870041 7.025357 7.144819 40 H 7.110057 4.979920 4.552445 4.566401 4.737544 41 H 4.531172 3.894719 2.722396 3.780375 3.654315 42 H 5.438242 6.153162 5.413612 6.115854 6.037385 43 H 4.437424 5.042187 4.676268 5.095382 5.453636 44 H 2.639263 1.086292 2.183255 2.663880 4.134560 45 H 3.272458 1.087350 2.157229 2.846447 4.213097 46 H 6.183620 4.175021 2.772078 2.157864 1.088362 47 H 6.752546 4.686168 3.498513 2.163464 1.088353 48 H 5.818356 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938350 3.753449 2.446544 2.417684 25 C 4.140542 3.761300 2.479088 3.709140 1.398283 26 C 3.835224 6.192007 5.722789 10.258275 6.734839 27 C 4.828126 7.187929 6.530310 10.534410 7.363121 28 C 6.071581 8.466920 7.874917 11.877290 8.739320 29 C 6.522916 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135072 7.910538 12.682330 9.047122 31 C 4.500093 6.782017 6.560217 11.426459 7.714716 32 H 7.059178 8.501268 7.732620 10.104551 8.038562 33 H 5.474156 7.182695 7.017662 11.440452 8.010810 34 H 2.470417 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718493 2.721968 4.570564 2.155806 38 H 6.851479 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876048 4.619403 2.667716 3.397224 40 H 3.756308 4.032634 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268738 9.801494 6.920574 42 H 7.580110 9.971402 9.579873 13.921217 10.586377 43 H 6.474588 8.684630 8.601611 13.555106 9.809007 44 H 3.044631 4.662565 4.599622 9.535455 5.744047 45 H 2.631741 3.929820 3.455193 7.854368 4.314537 46 H 2.745161 4.782413 4.140491 8.473121 5.014408 47 H 2.699094 4.526511 4.395800 9.382197 5.560860 48 H 3.427876 5.713620 5.374978 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404167 1.382319 0.000000 26 C 8.015544 9.053891 8.999619 7.885104 6.674500 27 C 8.706677 9.619020 9.369450 8.139124 7.046834 28 C 10.083663 11.000505 10.732999 9.484329 8.412924 29 C 10.820411 11.834006 11.694285 10.505171 9.356471 30 C 10.279629 11.387081 11.407707 10.316564 9.085725 31 C 8.923640 10.050480 10.126522 9.085020 7.826037 32 H 8.965794 9.529475 9.243796 8.345760 7.704944 33 H 8.978241 10.028581 10.214774 9.380427 8.252670 34 H 5.149295 6.027669 5.844189 4.703435 3.517947 35 H 6.802469 8.064203 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267314 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286461 9.087143 8.705440 7.418696 6.423830 42 H 11.894971 12.899906 12.734419 11.525898 10.396912 43 H 10.990497 12.148161 12.253554 11.212372 9.951697 44 H 6.707979 7.877724 8.206685 7.445563 6.197730 45 H 5.310473 6.356001 6.568156 5.796720 4.630945 46 H 6.362744 7.338471 7.212628 6.061715 4.842010 47 H 6.749220 7.894665 8.044717 7.085100 5.784524 48 H 7.780705 8.868332 8.852750 7.736725 6.467183 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138766 5.137788 5.713078 6.259861 6.255419 33 H 3.393752 4.307287 4.736914 4.448305 3.557855 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234992 8.256609 9.528867 9.938508 9.113509 37 H 8.326241 9.154259 10.513614 11.135747 10.472767 38 H 10.034512 10.646470 12.028863 12.830303 12.335239 39 H 8.101111 8.172873 9.469764 10.584744 10.536181 40 H 5.845694 6.097743 7.445946 8.444773 8.270236 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360041 3.611739 4.716630 5.485258 5.324347 47 H 3.995957 4.611079 5.522624 5.912998 5.448142 48 H 2.664145 3.038887 3.795298 4.214915 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717777 0.000000 33 H 2.931925 4.152748 0.000000 34 H 4.416209 5.388150 5.246153 0.000000 35 H 2.804244 7.004630 4.399276 3.488797 0.000000 36 H 7.763649 9.348676 8.016781 5.250613 5.199771 37 H 9.098690 9.414603 9.050807 5.696843 6.828819 38 H 10.984090 10.350787 10.832964 7.057675 8.936628 39 H 9.377393 8.350045 9.752906 4.963965 8.038071 40 H 7.067305 7.169706 7.724728 2.691090 5.585015 41 H 3.358320 5.064711 5.006561 3.154338 4.414026 42 H 3.376735 6.943463 5.222072 6.904325 5.947149 43 H 2.129379 6.934151 3.784977 6.532446 4.530451 44 H 2.971934 5.153366 2.541344 3.533715 2.451207 45 H 4.131001 4.682229 3.705238 2.395417 3.255548 46 H 4.353274 7.438485 6.391888 2.552957 3.054030 47 H 4.500951 8.579712 6.691626 3.837350 2.508586 48 H 3.199571 7.595342 5.774855 3.652639 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263640 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844818 10.138291 7.348472 5.422743 42 H 10.993712 12.213752 13.900976 11.566758 9.466291 43 H 9.610307 11.099069 13.062641 11.485743 9.182454 44 H 5.522581 6.719454 8.685154 7.983170 5.777234 45 H 4.826445 5.503088 7.206581 6.318531 4.272284 46 H 5.800032 6.802173 8.358535 6.287303 3.970806 47 H 5.429684 6.936642 8.818339 7.499714 5.133044 48 H 6.718209 8.072416 9.857026 7.990506 5.625106 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371525 6.436925 6.187927 4.651633 4.331888 47 H 4.720231 6.816440 6.074742 4.766737 4.906385 48 H 3.315816 5.104009 4.705294 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6466744226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068224034 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000032 0.000009 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 2918 2766. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000089 0.000005697 0.000002201 2 9 0.000002897 0.000004314 0.000002009 3 9 -0.000002717 -0.000002425 -0.000001301 4 8 -0.000001132 -0.000001306 -0.000000629 5 7 0.000004736 -0.000001390 0.000000177 6 7 0.000004550 -0.000003696 -0.000001015 7 7 0.000007491 -0.000002996 -0.000000225 8 7 -0.000001527 0.000001306 0.000000321 9 7 -0.000003692 -0.000007400 -0.000003354 10 6 0.000006199 -0.000004717 -0.000001075 11 6 0.000006571 -0.000000940 0.000000484 12 6 0.000003135 0.000000498 0.000000600 13 6 0.000000351 0.000000778 0.000000292 14 6 -0.000001140 0.000003217 0.000001139 15 6 -0.000004062 0.000003405 0.000000853 16 6 -0.000000845 0.000003032 0.000001165 17 6 -0.000000300 0.000003992 0.000001487 18 6 -0.000001091 0.000001751 0.000000437 19 6 -0.000003173 -0.000005947 -0.000002649 20 6 -0.000001629 -0.000000225 -0.000000283 21 6 -0.000000865 -0.000000069 -0.000000068 22 6 -0.000001323 -0.000001889 -0.000000934 23 6 -0.000002721 -0.000003957 -0.000001867 24 6 -0.000003464 -0.000004225 -0.000001996 25 6 -0.000002835 -0.000002381 -0.000001291 26 6 0.000000107 0.000000920 0.000000378 27 6 -0.000001229 -0.000000879 -0.000000502 28 6 -0.000001412 -0.000000711 -0.000000415 29 6 -0.000000066 0.000001054 0.000000369 30 6 0.000001429 0.000002710 0.000001206 31 6 0.000001437 0.000002619 0.000001168 32 1 0.000006572 -0.000006675 -0.000001810 33 1 0.000006789 0.000000893 0.000001177 34 1 -0.000001301 -0.000001204 -0.000000601 35 1 -0.000000143 0.000004774 0.000001819 36 1 0.000000132 0.000004871 0.000001907 37 1 0.000000143 0.000001584 0.000000636 38 1 -0.000000792 -0.000001704 -0.000000752 39 1 -0.000004436 -0.000005836 -0.000002804 40 1 -0.000003518 -0.000002522 -0.000001387 41 1 -0.000002302 -0.000002264 -0.000001162 42 1 -0.000000191 0.000001050 0.000000402 43 1 0.000002422 0.000004158 0.000001910 44 1 0.000004019 0.000002336 0.000001369 45 1 0.000003140 0.000000104 0.000000401 46 1 -0.000005056 0.000001764 0.000000069 47 1 -0.000005000 0.000005027 0.000001322 48 1 -0.000004245 0.000003504 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007491 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000118 RMS 0.000000036 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= -4.96D-11 DEPred=-1.57D-11 R= 3.15D+00 Trust test= 3.15D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-2.77523659D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 -0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 -0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 -0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34748 0.00000 0.00000 0.00003 0.00003 -1.34745 D15 2.79712 0.00000 0.00000 0.00003 0.00003 2.79714 D16 0.75014 0.00000 0.00000 0.00003 0.00003 0.75017 D17 1.70790 0.00000 0.00000 0.00003 0.00003 1.70793 D18 -0.43069 0.00000 0.00000 0.00003 0.00003 -0.43066 D19 -2.47767 0.00000 0.00000 0.00003 0.00003 -2.47764 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 0.00000 0.00000 0.00000 -3.13838 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0.00000 0.00002 0.00002 0.24781 D68 -2.90386 0.00000 0.00000 0.00002 0.00002 -2.90384 D69 -0.01003 -0.00000 0.00000 -0.00000 -0.00000 -0.01003 D70 3.13959 -0.00000 0.00000 -0.00000 -0.00000 3.13959 D71 3.11467 0.00000 0.00000 0.00000 0.00000 3.11468 D72 -0.01889 -0.00000 0.00000 -0.00000 -0.00000 -0.01889 D73 2.95019 -0.00000 0.00000 -0.00000 -0.00000 2.95019 D74 -0.19023 -0.00000 0.00000 -0.00000 -0.00000 -0.19023 D75 -0.19983 0.00000 0.00000 0.00000 0.00000 -0.19983 D76 2.94293 0.00000 0.00000 0.00000 0.00000 2.94293 D77 3.13785 0.00000 0.00000 0.00000 0.00000 3.13785 D78 -0.01746 0.00000 0.00000 0.00000 0.00000 -0.01746 D79 -0.00490 0.00000 0.00000 0.00000 0.00000 -0.00490 D80 3.12298 -0.00000 0.00000 -0.00000 -0.00000 3.12298 D81 -3.14056 -0.00000 0.00000 -0.00000 -0.00000 -3.14056 D82 -0.00587 -0.00000 0.00000 -0.00000 -0.00000 -0.00587 D83 0.00218 -0.00000 0.00000 0.00000 0.00000 0.00218 D84 3.13686 0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 -0.00000 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3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02863 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000025 0.000004 NO Predicted change in Energy=-1.203577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103176 6.706954 2 9 0 -1.697960 11.030862 3.033330 3 9 0 2.321137 9.169685 -0.074247 4 8 0 1.177308 8.315288 4.492331 5 7 0 1.079654 11.286656 4.980767 6 7 0 2.365464 11.070299 5.325473 7 7 0 2.158576 13.025057 4.211883 8 7 0 -0.480508 7.326296 6.511772 9 7 0 3.577044 4.015039 12.028612 10 6 0 2.968313 12.140074 4.844086 11 6 0 0.977254 12.448360 4.315590 12 6 0 0.046927 10.313788 5.240859 13 6 0 0.063485 9.133600 4.239503 14 6 0 -1.258131 8.319257 4.395879 15 6 0 -1.262512 7.089584 3.487087 16 6 0 -1.427899 7.895374 5.824320 17 6 0 -2.170530 7.374852 8.072287 18 6 0 -0.877206 7.027837 7.795473 19 6 0 2.820725 4.525176 11.313086 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209373 6.270737 10.078593 22 6 0 0.686362 5.659839 10.934077 23 6 0 1.889804 5.153216 10.432567 24 6 0 2.181364 5.264852 9.070393 25 6 0 1.275702 5.875493 8.223221 26 6 0 0.192757 9.629652 2.811895 27 6 0 1.221331 9.171603 1.995005 28 6 0 1.317700 9.627946 0.693627 29 6 0 0.424064 10.533404 0.153387 30 6 0 -0.604296 11.000372 0.960192 31 6 0 -0.697938 10.542417 2.259050 32 1 0 4.029011 12.289422 4.960235 33 1 0 0.037482 12.824274 3.946849 34 1 0 0.991857 7.854052 5.328281 35 1 0 -2.085133 8.975082 4.125311 36 1 0 -2.727361 7.232220 8.982014 37 1 0 -1.127580 6.672520 10.482511 38 1 0 0.464484 5.577942 11.988016 39 1 0 3.110672 4.872321 8.683992 40 1 0 1.494899 5.956694 7.169179 41 1 0 1.937669 8.464713 2.381690 42 1 0 0.534553 10.864850 -0.868145 43 1 0 -1.328837 11.713596 0.596353 44 1 0 -0.907543 10.831507 5.209459 45 1 0 0.199160 9.921018 6.243299 46 1 0 -0.412094 6.452167 3.721655 47 1 0 -2.178044 6.518122 3.627601 48 1 0 -1.197678 7.387414 2.442115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647053 4.215471 4.784556 0.000000 5 N 5.382613 3.401924 5.619254 3.012828 0.000000 6 N 6.201991 4.665500 5.724620 3.113828 1.348680 7 N 7.487702 4.498741 5.767255 4.819072 2.185702 8 N 2.551101 5.225472 7.390733 2.793671 4.523553 9 N 9.328374 12.568316 13.214647 9.002578 10.430028 10 C 7.364395 5.126724 5.782046 4.237974 2.077026 11 C 6.297018 3.287897 5.641489 4.141683 1.342573 12 C 3.966849 2.903792 5.893331 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789335 2.437351 3.822668 15 C 3.752968 3.991138 5.463740 2.909568 5.033114 16 C 1.731166 4.206406 7.104381 2.955947 4.301186 17 C 1.711870 6.243462 9.474308 4.990844 5.951757 18 C 2.538386 6.275018 8.760674 4.097475 5.467121 19 C 8.171588 11.458483 12.308225 7.974238 9.425879 20 C 3.975442 7.546951 9.488474 4.771024 6.242607 21 C 4.688197 8.631942 10.857603 6.108142 7.266971 22 C 6.059623 9.846557 11.669392 6.984879 8.201076 23 C 6.749036 10.107794 11.256608 6.767034 8.246063 24 C 6.283987 9.205550 9.944430 5.592131 7.362127 25 C 4.971896 7.896548 8.988471 4.458903 6.311309 26 C 5.204112 2.363733 3.615437 2.349630 2.869887 27 C 6.352221 3.613478 2.343370 2.640426 3.661734 28 C 7.503057 4.066521 1.344068 4.021558 4.602993 29 C 7.740922 3.611721 2.347430 4.930908 4.929583 30 C 6.833825 2.344127 3.602726 4.781191 4.368371 31 C 5.531206 1.355778 4.055056 3.669359 3.334887 32 H 8.283886 6.172125 6.164057 4.913745 3.115231 33 H 6.208942 2.657556 5.894091 4.682703 2.125883 34 H 4.138782 4.753320 5.717096 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011366 36 H 2.442369 7.132755 10.547842 6.047870 6.851408 37 H 4.410472 8.649323 11.383085 6.625213 7.512078 38 H 6.753044 10.704994 12.721869 8.011646 9.059215 39 H 7.106786 9.642643 9.787618 5.758641 7.680013 40 H 4.915174 7.283322 7.967007 3.581808 5.776683 41 H 6.501286 4.497505 2.583729 2.248396 3.931253 42 H 8.764868 4.498131 2.587612 5.970603 5.889382 43 H 7.269888 2.557584 4.499277 5.745251 5.020577 44 H 3.696822 2.323798 6.411207 3.345479 2.051442 45 H 3.624965 3.890337 6.706614 2.569247 2.057723 46 H 4.223791 4.805381 5.409651 2.567364 5.213728 47 H 3.538330 4.576949 6.401335 3.903325 5.931490 48 H 4.648429 3.724854 4.678741 3.271833 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688059 0.000000 9 N 9.806973 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152073 10.862973 0.000000 11 C 2.201372 1.318656 5.760540 11.720517 2.082946 12 C 2.440303 3.587315 3.289152 9.910074 3.468032 13 C 3.198318 4.419684 2.953893 9.960672 4.224031 14 C 4.643578 5.818272 2.463265 10.008188 5.715100 15 C 5.691042 6.889050 3.133095 10.287458 6.726721 16 C 4.971781 6.463467 1.301534 8.865647 6.189105 17 C 6.463479 8.097450 2.300813 7.744383 7.715980 18 C 5.740845 7.617397 1.376349 6.843739 7.045117 19 C 8.882422 11.095652 6.465062 1.159412 9.992819 20 C 6.220473 8.289004 2.455742 5.377784 7.515803 21 C 7.228951 9.254529 3.729602 4.819513 8.482150 22 C 7.971757 10.079769 4.867797 3.501345 9.180890 23 C 7.830743 10.036684 5.070827 2.586424 9.011687 24 C 6.910972 9.155676 4.228670 3.501574 8.108615 25 C 6.047358 8.245396 2.849239 4.820629 7.316315 26 C 3.621352 4.165715 4.409969 11.310401 4.258607 27 C 4.000762 4.543356 5.167455 11.524444 4.470015 28 C 4.963082 4.962414 6.510142 12.848784 5.124609 29 C 5.550474 5.068358 7.178639 13.908679 5.572904 30 C 5.280154 4.722954 6.658393 13.740029 5.398804 31 C 4.366467 4.258723 5.336324 12.503059 4.761966 32 H 2.094528 2.144695 6.882997 10.891816 1.077439 33 H 3.224364 2.146996 6.088916 12.467799 3.140531 34 H 3.497292 5.417275 1.961386 8.143442 4.744556 35 H 5.063411 5.866758 3.314893 10.914415 6.005924 36 H 7.351055 8.954523 3.340553 7.705682 8.581969 37 H 7.624753 9.511799 4.075892 5.620153 8.857896 38 H 8.841334 10.899436 5.825718 3.483151 10.018307 39 H 7.088718 9.347372 4.861801 3.484095 8.221033 40 H 5.505097 7.690762 2.492032 5.632002 6.768397 41 H 3.954484 4.918856 4.919467 10.749431 4.542456 42 H 6.461837 5.754183 8.247114 14.916535 6.338688 43 H 6.035417 5.191727 7.413518 14.629833 6.057278 44 H 3.283756 3.899731 3.763626 10.633749 4.107080 45 H 2.618420 4.195357 2.695665 8.930876 3.814475 46 H 5.622651 7.074711 2.924643 9.531965 6.711132 47 H 6.651958 7.841419 3.442850 10.486347 7.718236 48 H 5.879913 6.795553 4.132817 11.228171 6.761119 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439244 1.547848 0.000000 14 C 4.696050 2.528898 1.560217 0.000000 15 C 5.866809 3.896902 2.549980 1.529058 0.000000 16 C 5.365698 2.892105 2.503813 1.499648 2.477763 17 C 7.054205 4.644508 4.772238 3.903890 4.682941 18 C 6.703035 4.263514 4.238403 3.656516 4.326022 19 C 10.730339 8.835946 8.881189 8.881434 9.192131 20 C 7.544403 5.242675 5.249831 4.912718 5.438199 21 C 8.531314 6.309963 6.508872 6.131033 6.725145 22 C 9.485410 7.381115 7.567848 7.321311 7.829428 23 C 9.563957 7.548612 7.585047 7.508323 7.869328 24 C 8.698322 6.686771 6.541415 6.558246 6.809055 25 C 7.652531 5.486606 5.287224 5.200081 5.508858 26 C 3.289627 2.527681 1.516853 2.516190 3.004270 27 C 4.022664 3.635846 2.525830 3.555055 3.567994 28 C 4.603178 4.771012 3.793503 4.696194 4.572110 29 C 4.614869 5.106157 4.334260 5.072570 5.081140 30 C 3.982043 4.384016 3.832055 4.406792 4.702415 31 C 3.266228 3.081928 2.546905 3.134054 3.707948 32 H 3.123146 4.454085 5.118990 6.635855 7.563643 33 H 1.077243 2.824373 3.702350 4.709078 5.898138 34 H 4.704617 2.636445 1.919520 2.479564 3.009417 35 H 4.634445 2.753590 2.157482 1.089609 2.153866 36 H 7.918826 5.584710 5.821983 4.936895 5.688617 37 H 8.707558 6.489470 6.815475 6.306812 7.009145 38 H 10.311726 8.253891 8.534809 8.253651 8.805304 39 H 9.001710 7.131008 6.870032 7.025363 7.144846 40 H 7.110039 4.979891 4.552437 4.566407 4.737569 41 H 4.531204 3.894719 2.722396 3.780377 3.654318 42 H 5.438253 6.153159 5.413612 6.115857 6.037393 43 H 4.437416 5.042184 4.676268 5.095384 5.453644 44 H 2.639257 1.086293 2.183255 2.663874 4.134556 45 H 3.272453 1.087350 2.157229 2.846454 4.213100 46 H 6.183638 4.175021 2.772079 2.157864 1.088362 47 H 6.752552 4.686169 3.498514 2.163464 1.088353 48 H 5.818369 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479089 3.709140 1.398283 26 C 3.835225 6.192009 5.722789 10.258272 6.734838 27 C 4.828129 7.187934 6.530315 10.534418 7.363127 28 C 6.071584 8.466924 7.874922 11.877300 8.739327 29 C 6.522918 8.911642 8.507866 12.898902 9.517925 30 C 5.829157 8.135071 7.910536 12.682324 9.047118 31 C 4.500093 6.782015 6.560213 11.426450 7.714710 32 H 7.059191 8.501305 7.732646 10.104563 8.038585 33 H 5.474148 7.182670 7.017637 11.440407 8.010777 34 H 2.470422 4.214249 3.203602 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718491 2.721968 4.570563 2.155806 38 H 6.851478 5.050259 4.634624 2.667530 3.396653 39 H 6.157532 5.876048 4.619403 2.667717 3.397224 40 H 3.756311 4.032635 2.677027 4.580286 2.144395 41 H 4.847979 7.102675 6.268747 9.801509 6.920585 42 H 7.580112 9.971403 9.579875 13.921222 10.586381 43 H 6.474587 8.684627 8.601607 13.555096 9.809001 44 H 3.044619 4.662551 4.599597 9.535411 5.744014 45 H 2.631749 3.929834 3.455185 7.854327 4.314514 46 H 2.745161 4.782410 4.140498 8.473148 5.014423 47 H 2.699095 4.526509 4.395811 9.382229 5.560879 48 H 3.427877 5.713619 5.374983 10.150571 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015542 9.053889 8.999616 7.885102 6.674499 27 C 8.706683 9.619027 9.369458 8.139132 7.046841 28 C 10.083669 11.000512 10.733008 9.484340 8.412933 29 C 10.820411 11.834007 11.694288 10.505176 9.356476 30 C 10.279623 11.387075 11.407701 10.316561 9.085723 31 C 8.923632 10.050470 10.126514 9.085013 7.826032 32 H 8.965828 9.529505 9.243812 8.345764 7.704951 33 H 8.978199 10.028535 10.214732 9.380393 8.252642 34 H 5.149301 6.027673 5.844190 4.703432 3.517945 35 H 6.802465 8.064200 8.377844 7.511500 6.139669 36 H 2.909845 4.235143 5.267312 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705454 7.418709 6.423842 42 H 11.894972 12.899908 12.734424 11.525905 10.396918 43 H 10.990486 12.148150 12.253544 11.212366 9.951693 44 H 6.707945 7.877686 8.206644 7.445522 6.197693 45 H 5.310455 6.355975 6.568119 5.796678 4.630908 46 H 6.362757 7.338489 7.212653 6.061744 4.842035 47 H 6.749235 7.894686 8.044745 7.085133 5.784554 48 H 7.780714 8.868345 8.852769 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138734 5.137747 5.713020 6.259794 6.255359 33 H 3.393794 4.307342 4.736974 4.448358 3.557895 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234994 8.256614 9.528871 9.938509 9.113507 37 H 8.326240 9.154264 10.513619 11.135746 10.472759 38 H 10.034510 10.646477 12.028870 12.830303 12.335231 39 H 8.101109 8.172881 9.469776 10.584751 10.536180 40 H 5.845693 6.097750 7.445956 8.444780 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176196 5.236975 4.263419 45 H 3.443758 4.433335 5.668852 6.124756 5.451767 46 H 3.360047 3.611748 4.716642 5.485270 5.324358 47 H 3.995959 4.611082 5.522629 5.913004 5.448148 48 H 2.664147 3.038888 3.795302 4.214923 3.949894 31 32 33 34 35 31 C 0.000000 32 H 5.717733 0.000000 33 H 2.931958 4.152748 0.000000 34 H 4.416209 5.388160 5.246169 0.000000 35 H 2.804243 7.004620 4.399275 3.488799 0.000000 36 H 7.763647 9.348720 8.016752 5.250622 5.199769 37 H 9.098682 9.414646 9.050763 5.696851 6.828814 38 H 10.984080 10.350822 10.832913 7.057681 8.936624 39 H 9.377387 8.350037 9.752875 4.963959 8.038073 40 H 7.067302 7.169701 7.724709 2.691082 5.585018 41 H 3.358320 5.064682 5.006616 3.154341 4.414026 42 H 3.376735 6.943388 5.222125 6.904327 5.947148 43 H 2.129379 6.934087 3.785004 6.532446 4.530451 44 H 2.971939 5.153367 2.541333 3.533707 2.451205 45 H 4.131000 4.682238 3.705228 2.395408 3.255559 46 H 4.353282 7.438483 6.391914 2.552961 3.054030 47 H 4.500955 8.579705 6.691638 3.837356 2.508585 48 H 3.199578 7.595320 5.774885 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285787 4.942306 2.466018 0.000000 41 H 8.175930 8.844830 10.138305 7.348486 5.422754 42 H 10.993713 12.213751 13.900977 11.566768 9.466300 43 H 9.610302 11.099057 13.062627 11.485739 9.182453 44 H 5.522570 6.719425 8.685116 7.983128 5.777199 45 H 4.826460 5.503081 7.206558 6.318483 4.272243 46 H 5.800029 6.802180 8.358551 6.287336 3.970836 47 H 5.429681 6.936650 8.818358 7.499752 5.133078 48 H 6.718207 8.072419 9.857038 7.990532 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246441 4.715540 0.000000 45 H 4.478311 7.181639 6.118506 1.767090 0.000000 46 H 3.371533 6.436938 6.187937 4.651629 4.331888 47 H 4.720233 6.816447 6.074748 4.766732 4.906392 48 H 3.315814 5.104019 4.705305 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704137 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 3134.6471333288 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072813040 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000029 -0.000009 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1268 224. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2247 2053. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.97D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000212 0.000005668 0.000002187 2 9 0.000002960 0.000004245 0.000001958 3 9 -0.000002699 -0.000002437 -0.000001301 4 8 -0.000001066 -0.000001347 -0.000000658 5 7 0.000004698 -0.000001197 -0.000000005 6 7 0.000004377 -0.000003627 -0.000000764 7 7 0.000007429 -0.000003048 -0.000000430 8 7 -0.000001444 0.000001291 0.000000141 9 7 -0.000003542 -0.000007548 -0.000003243 10 6 0.000006402 -0.000004721 -0.000000998 11 6 0.000006280 -0.000001215 0.000000516 12 6 0.000003249 0.000000719 0.000000618 13 6 0.000000150 0.000000874 0.000000262 14 6 -0.000001137 0.000003152 0.000001089 15 6 -0.000004045 0.000003385 0.000000775 16 6 -0.000000953 0.000003298 0.000001038 17 6 -0.000000297 0.000004093 0.000001572 18 6 -0.000001111 0.000001652 0.000000679 19 6 -0.000003504 -0.000005675 -0.000002928 20 6 -0.000001601 -0.000000265 -0.000000303 21 6 -0.000000848 -0.000000034 -0.000000075 22 6 -0.000001268 -0.000001945 -0.000000917 23 6 -0.000002575 -0.000004065 -0.000001756 24 6 -0.000003447 -0.000004235 -0.000001907 25 6 -0.000002926 -0.000002364 -0.000001258 26 6 0.000000135 0.000000861 0.000000260 27 6 -0.000001453 -0.000000776 -0.000000310 28 6 -0.000001292 -0.000000789 -0.000000442 29 6 -0.000000085 0.000001041 0.000000332 30 6 0.000001236 0.000002765 0.000001379 31 6 0.000001592 0.000002468 0.000001302 32 1 0.000006613 -0.000006695 -0.000001752 33 1 0.000006911 0.000000896 0.000001151 34 1 -0.000001323 -0.000001175 -0.000000640 35 1 -0.000000064 0.000004710 0.000001844 36 1 0.000000114 0.000004834 0.000001895 37 1 0.000000152 0.000001569 0.000000610 38 1 -0.000000796 -0.000001696 -0.000000799 39 1 -0.000004469 -0.000005840 -0.000002806 40 1 -0.000003525 -0.000002520 -0.000001433 41 1 -0.000002275 -0.000002264 -0.000001161 42 1 -0.000000175 0.000001060 0.000000340 43 1 0.000002411 0.000004171 0.000001869 44 1 0.000004176 0.000002346 0.000001440 45 1 0.000003118 0.000000076 0.000000366 46 1 -0.000005063 0.000001768 0.000000053 47 1 -0.000004993 0.000005051 0.000001339 48 1 -0.000004240 0.000003486 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007548 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000066 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= 3.32D-11 DEPred=-1.20D-11 R=-2.76D+00 Trust test=-2.76D+00 RLast= 9.37D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-7.84407234D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004464 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000261 0.000006 NO RMS Displacement 0.000045 0.000004 NO Predicted change in Energy=-3.855653D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902574 8.103219 6.706977 2 9 0 -1.697986 11.030845 3.033294 3 9 0 2.321153 9.169668 -0.074228 4 8 0 1.177310 8.315333 4.492356 5 7 0 1.079634 11.286684 4.980773 6 7 0 2.365423 11.070350 5.325568 7 7 0 2.158595 13.025051 4.211869 8 7 0 -0.480505 7.326304 6.511776 9 7 0 3.577040 4.014966 12.028569 10 6 0 2.968298 12.140103 4.844166 11 6 0 0.977270 12.448355 4.315534 12 6 0 0.046895 10.313825 5.240849 13 6 0 0.063477 9.133624 4.239508 14 6 0 -1.258129 8.319265 4.395886 15 6 0 -1.262491 7.089585 3.487104 16 6 0 -1.427895 7.895392 5.824330 17 6 0 -2.170513 7.374890 8.072306 18 6 0 -0.877197 7.027855 7.795482 19 6 0 2.820724 4.525121 11.313053 20 6 0 0.069104 6.385314 8.712488 21 6 0 -0.209352 6.270745 10.078596 22 6 0 0.686380 5.659829 10.934069 23 6 0 1.889806 5.153181 10.432546 24 6 0 2.181352 5.264811 9.070368 25 6 0 1.275693 5.875470 8.223206 26 6 0 0.192751 9.629657 2.811894 27 6 0 1.221336 9.171608 1.995018 28 6 0 1.317706 9.627929 0.693633 29 6 0 0.424060 10.533365 0.153371 30 6 0 -0.604311 11.000333 0.960163 31 6 0 -0.697953 10.542399 2.259028 32 1 0 4.028988 12.289461 4.960373 33 1 0 0.037518 12.824247 3.946718 34 1 0 0.991855 7.854092 5.328303 35 1 0 -2.085138 8.975078 4.125310 36 1 0 -2.727339 7.232267 8.982038 37 1 0 -1.127546 6.672547 10.482524 38 1 0 0.464513 5.577936 11.988010 39 1 0 3.110647 4.872260 8.683956 40 1 0 1.494878 5.956666 7.169162 41 1 0 1.937681 8.464734 2.381719 42 1 0 0.534550 10.864794 -0.868166 43 1 0 -1.328860 11.713541 0.596307 44 1 0 -0.907572 10.831546 5.209420 45 1 0 0.199104 9.921067 6.243298 46 1 0 -0.412063 6.452183 3.721678 47 1 0 -2.178014 6.518111 3.627624 48 1 0 -1.197661 7.387406 2.442130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626087 5.410559 0.000000 4 O 4.647041 4.215471 4.784554 0.000000 5 N 5.382584 3.401956 5.619267 3.012809 0.000000 6 N 6.201931 4.665552 5.724714 3.113835 1.348680 7 N 7.487685 4.498791 5.767237 4.819028 2.185702 8 N 2.551101 5.225488 7.390720 2.793669 4.523562 9 N 9.328374 12.568351 13.214610 9.002576 10.430069 10 C 7.364349 5.126785 5.782117 4.237956 2.077026 11 C 6.297015 3.287928 5.641437 4.141636 1.342573 12 C 3.966822 2.903796 5.893334 2.414964 1.442443 13 C 3.993444 2.856073 4.868955 1.405047 2.493535 14 C 2.844647 3.066398 5.789332 2.437352 3.822670 15 C 3.752986 3.991132 5.463730 2.909574 5.033114 16 C 1.731165 4.206412 7.104374 2.955943 4.301180 17 C 1.711870 6.243472 9.474298 4.990832 5.951736 18 C 2.538386 6.275035 8.760659 4.097467 5.467119 19 C 8.171588 11.458516 12.308191 7.974235 9.425916 20 C 3.975443 7.546975 9.488453 4.771018 6.242620 21 C 4.688200 8.631968 10.857580 6.108130 7.266975 22 C 6.059625 9.846587 11.669364 6.984868 8.201090 23 C 6.749036 10.107825 11.256577 6.767031 8.246093 24 C 6.283986 9.205579 9.944400 5.592135 7.362168 25 C 4.971894 7.896572 8.988445 4.458908 6.311343 26 C 5.204106 2.363733 3.615437 2.349629 2.869902 27 C 6.352215 3.613478 2.343370 2.640424 3.661743 28 C 7.503054 4.066520 1.344068 4.021557 4.603012 29 C 7.740921 3.611721 2.347430 4.930907 4.929613 30 C 6.833824 2.344126 3.602726 4.781191 4.368406 31 C 5.531203 1.355778 4.055055 3.669358 3.334918 32 H 8.283827 6.172194 6.164171 4.913735 3.115231 33 H 6.208967 2.657557 5.893975 4.682643 2.125882 34 H 4.138766 4.753323 5.717089 0.972596 3.451256 35 H 2.844881 2.359780 6.090106 3.348665 4.011374 36 H 2.442369 7.132764 10.547832 6.047856 6.851384 37 H 4.410476 8.649347 11.383064 6.625196 7.512068 38 H 6.753047 10.705025 12.721841 8.011633 9.059224 39 H 7.106783 9.642672 9.787585 5.758651 7.680066 40 H 4.915169 7.283343 7.966983 3.581822 5.776726 41 H 6.501278 4.497505 2.583729 2.248394 3.931250 42 H 8.764868 4.498131 2.587613 5.970602 5.889414 43 H 7.269889 2.557583 4.499278 5.745250 5.020617 44 H 3.696819 2.323790 6.411197 3.345481 2.051443 45 H 3.624910 3.890332 6.706626 2.569254 2.057720 46 H 4.223810 4.805374 5.409630 2.567368 5.213720 47 H 3.538357 4.576945 6.401326 3.903329 5.931491 48 H 4.648444 3.724842 4.678736 3.271844 5.180266 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850183 6.688060 0.000000 9 N 9.806971 12.012261 7.606816 0.000000 10 C 1.318931 1.355932 6.152059 10.862968 0.000000 11 C 2.201372 1.318656 5.760555 11.720571 2.082946 12 C 2.440302 3.587314 3.289177 9.910131 3.468031 13 C 3.198341 4.419671 2.953900 9.960686 4.224040 14 C 4.643587 5.818272 2.463263 10.008182 5.715106 15 C 5.691063 6.889040 3.133078 10.287418 6.726732 16 C 4.971758 6.463463 1.301534 8.865645 6.189088 17 C 6.463413 8.097437 2.300813 7.744384 7.715927 18 C 5.740803 7.617393 1.376349 6.843738 7.045082 19 C 8.882415 11.095677 6.465060 1.159412 9.992809 20 C 6.220440 8.289009 2.455742 5.377784 7.515773 21 C 7.228896 9.254529 3.729602 4.819513 8.482103 22 C 7.971713 10.079777 4.867796 3.501345 9.180851 23 C 7.830729 10.036703 5.070826 2.586423 9.011671 24 C 6.910983 9.155701 4.228668 3.501573 8.108619 25 C 6.047362 8.245414 2.849236 4.820629 7.316314 26 C 3.621416 4.165714 4.409970 11.310405 4.258654 27 C 4.000840 4.543337 5.167447 11.524428 4.470065 28 C 4.963176 4.962410 6.510134 12.848764 5.124685 29 C 5.550574 5.068384 7.178635 13.908671 5.572999 30 C 5.280245 4.723000 6.658395 13.740039 5.398897 31 C 4.366540 4.258758 5.336330 12.503075 4.762037 32 H 2.094528 2.144695 6.882972 10.891782 1.077439 33 H 3.224364 2.146997 6.088944 12.467877 3.140531 34 H 3.497286 5.417243 1.961381 8.143442 4.744534 35 H 5.063425 5.866775 3.314895 10.914417 6.005943 36 H 7.350978 8.954508 3.340554 7.705685 8.581907 37 H 7.624676 9.511790 4.075892 5.620153 8.857832 38 H 8.841278 10.899441 5.825718 3.483152 10.018258 39 H 7.088755 9.347405 4.861798 3.484094 8.221059 40 H 5.505129 7.690785 2.492028 5.632001 6.768417 41 H 3.954547 4.918815 4.919454 10.749403 4.542483 42 H 6.461942 5.754214 8.247108 14.916523 6.338791 43 H 6.035506 5.191791 7.413523 14.629850 6.057378 44 H 3.283750 3.899738 3.763673 10.633828 4.107080 45 H 2.618400 4.195358 2.695690 8.930949 3.814463 46 H 5.622664 7.074685 2.924623 9.531916 6.711129 47 H 6.651971 7.841416 3.442826 10.486290 7.718245 48 H 5.879954 6.795548 4.132804 11.228132 6.761148 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439221 1.547848 0.000000 14 C 4.696046 2.528897 1.560217 0.000000 15 C 5.866792 3.896901 2.549980 1.529058 0.000000 16 C 5.365702 2.892106 2.503811 1.499647 2.477763 17 C 7.054214 4.644501 4.772232 3.903890 4.682946 18 C 6.703052 4.263531 4.238405 3.656515 4.326012 19 C 10.730389 8.835999 8.881202 8.881428 9.192094 20 C 7.544432 5.242707 5.249838 4.912716 5.438178 21 C 8.531344 6.309988 6.508875 6.131033 6.725129 22 C 9.485448 7.381150 7.567854 7.321309 7.829405 23 C 9.564001 7.548661 7.585059 7.508318 7.869294 24 C 8.698366 6.686828 6.541431 6.558239 6.809015 25 C 7.652567 5.486656 5.287238 5.200074 5.508821 26 C 3.289599 2.527683 1.516853 2.516189 3.004264 27 C 4.022615 3.635848 2.525830 3.555053 3.567988 28 C 4.603136 4.771016 3.793503 4.696191 4.572100 29 C 4.614849 5.106162 4.334260 5.072566 5.081127 30 C 3.982044 4.384021 3.832055 4.406790 4.702402 31 C 3.266230 3.081932 2.546905 3.134052 3.707938 32 H 3.123147 4.454084 5.119007 6.635865 7.563662 33 H 1.077243 2.824372 3.702309 4.709067 5.898103 34 H 4.704590 2.636453 1.919522 2.479560 3.009412 35 H 4.634456 2.753587 2.157481 1.089609 2.153866 36 H 7.918836 5.584700 5.821976 4.936895 5.688623 37 H 8.707582 6.489482 6.815474 6.306814 7.009139 38 H 10.311764 8.253922 8.534813 8.253650 8.805284 39 H 9.001758 7.131073 6.870051 7.025354 7.144798 40 H 7.110073 4.979948 4.552455 4.566397 4.737524 41 H 4.531144 3.894719 2.722396 3.780375 3.654315 42 H 5.438235 6.153165 5.413612 6.115853 6.037379 43 H 4.437435 5.042190 4.676268 5.095381 5.453630 44 H 2.639268 1.086292 2.183255 2.663884 4.134563 45 H 3.272461 1.087350 2.157228 2.846441 4.213093 46 H 6.183606 4.175021 2.772077 2.157864 1.088362 47 H 6.752543 4.686168 3.498514 2.163464 1.088353 48 H 5.818348 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598187 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015043 2.496366 3.708429 1.398897 22 C 5.964674 4.392376 3.763908 2.446755 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521176 4.938349 3.753449 2.446543 2.417684 25 C 4.140541 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722788 10.258276 6.734840 27 C 4.828124 7.187925 6.530306 10.534403 7.363116 28 C 6.071579 8.466917 7.874913 11.877281 8.739314 29 C 6.522915 8.911639 8.507863 12.898895 9.517921 30 C 5.829157 8.135073 7.910539 12.682333 9.047123 31 C 4.500094 6.782017 6.560219 11.426465 7.714719 32 H 7.059167 8.501232 7.732592 10.104525 8.038532 33 H 5.474164 7.182713 7.017681 11.440481 8.010832 34 H 2.470413 4.214234 3.203591 7.088303 3.802827 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478420 1.076108 2.207425 6.598733 2.934294 37 H 4.825384 2.718495 2.721969 4.570563 2.155806 38 H 6.851479 5.050262 4.634625 2.667530 3.396653 39 H 6.157529 5.876047 4.619402 2.667716 3.397224 40 H 3.756306 4.032633 2.677025 4.580286 2.144395 41 H 4.847972 7.102662 6.268731 9.801482 6.920565 42 H 7.580109 9.971401 9.579871 13.921212 10.586374 43 H 6.474588 8.684632 8.601614 13.555112 9.809011 44 H 3.044643 4.662575 4.599641 9.535487 5.744072 45 H 2.631733 3.929806 3.455195 7.854396 4.314551 46 H 2.745161 4.782416 4.140486 8.473101 5.014397 47 H 2.699093 4.526514 4.395794 9.382175 5.560848 48 H 3.427876 5.713623 5.374974 10.150535 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053891 8.999620 7.885107 6.674502 27 C 8.706670 9.619013 9.369444 8.139119 7.046829 28 C 10.083656 11.000497 10.732991 9.484323 8.412918 29 C 10.820408 11.834003 11.694281 10.505168 9.356469 30 C 10.279631 11.387084 11.407709 10.316567 9.085727 31 C 8.923643 10.050484 10.126528 9.085026 7.826042 32 H 8.965750 9.529433 9.243769 8.345749 7.704933 33 H 8.978265 10.028608 10.214802 9.380452 8.252692 34 H 5.149288 6.027663 5.844188 4.703438 3.517951 35 H 6.802471 8.064205 8.377846 7.511499 6.139668 36 H 2.909849 4.235147 5.267314 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286450 9.087131 8.705429 7.418687 6.423822 42 H 11.894968 12.899902 12.734415 11.525893 10.396908 43 H 10.990501 12.148166 12.253559 11.212377 9.951701 44 H 6.708001 7.877750 8.206716 7.445596 6.197761 45 H 5.310480 6.356015 6.568181 5.796754 4.630976 46 H 6.362736 7.338460 7.212610 6.061694 4.841991 47 H 6.749212 7.894653 8.044697 7.085076 5.784502 48 H 7.780700 8.868324 8.852737 7.736710 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138796 5.137825 5.713131 6.259924 6.255476 33 H 3.393718 4.307241 4.736865 4.448262 3.557825 34 H 3.181746 3.591559 4.973213 5.854982 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038893 36 H 7.234990 8.256605 9.528864 9.938507 9.113509 37 H 8.326238 9.154251 10.513607 11.135744 10.472768 38 H 10.034511 10.646462 12.028855 12.830300 12.335242 39 H 8.101115 8.172869 9.469758 10.584741 10.536184 40 H 5.845698 6.097740 7.445941 8.444770 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898858 4.197622 5.176185 5.236964 4.263408 45 H 3.443761 4.433343 5.668861 6.124763 5.451771 46 H 3.360037 3.611733 4.716622 5.485249 5.324340 47 H 3.995956 4.611077 5.522621 5.912993 5.448138 48 H 2.664143 3.038887 3.795295 4.214909 3.949877 31 32 33 34 35 31 C 0.000000 32 H 5.717819 0.000000 33 H 2.931901 4.152748 0.000000 34 H 4.416208 5.388139 5.246139 0.000000 35 H 2.804244 7.004641 4.399280 3.488795 0.000000 36 H 7.763649 9.348634 8.016803 5.250605 5.199772 37 H 9.098692 9.414548 9.050831 5.696833 6.828822 38 H 10.984094 10.350736 10.832992 7.057668 8.936630 39 H 9.377400 8.350048 9.752930 4.963972 8.038070 40 H 7.067310 7.169711 7.724747 2.691100 5.585013 41 H 3.358320 5.064736 5.006515 3.154335 4.414027 42 H 3.376735 6.943531 5.222030 6.904323 5.947150 43 H 2.129379 6.934211 3.784958 6.532446 4.530452 44 H 2.971929 5.153365 2.541352 3.533722 2.451210 45 H 4.131002 4.682221 3.705245 2.395424 3.255539 46 H 4.353268 7.438488 6.391867 2.552955 3.054030 47 H 4.500948 8.579719 6.691619 3.837347 2.508587 48 H 3.199565 7.595363 5.774832 3.652639 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175916 8.844806 10.138277 7.348464 5.422739 42 H 10.993712 12.213749 13.900973 11.566754 9.466287 43 H 9.610309 11.099073 13.062646 11.485749 9.182457 44 H 5.522590 6.719470 8.685178 7.983206 5.777267 45 H 4.826428 5.503083 7.206591 6.318572 4.272322 46 H 5.800036 6.802170 8.358525 6.287277 3.970782 47 H 5.429690 6.936641 8.818330 7.499685 5.133016 48 H 6.718212 8.072414 9.857020 7.990487 5.625088 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657592 6.246429 4.715529 0.000000 45 H 4.478320 7.181648 6.118508 1.767090 0.000000 46 H 3.371521 6.436916 6.187919 4.651636 4.331887 47 H 4.720230 6.816435 6.074738 4.766742 4.906379 48 H 3.315819 5.104003 4.705286 4.427657 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389094 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6463711681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6065191584 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000045 0.000016 -0.000015 Rot= 1.000000 -0.000001 -0.000001 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3281. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2902 2702. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000004 0.000005716 0.000002205 2 9 0.000002802 0.000004365 0.000002064 3 9 -0.000002787 -0.000002397 -0.000001238 4 8 -0.000001096 -0.000001315 -0.000000630 5 7 0.000004998 -0.000001224 0.000000116 6 7 0.000004953 -0.000003842 -0.000000985 7 7 0.000007259 -0.000003092 -0.000000110 8 7 -0.000001495 0.000001221 0.000000509 9 7 -0.000003716 -0.000007371 -0.000003367 10 6 0.000006049 -0.000004885 -0.000001043 11 6 0.000006463 -0.000000536 0.000000279 12 6 0.000002945 0.000000350 0.000000596 13 6 0.000000478 0.000000600 0.000000428 14 6 -0.000001160 0.000003219 0.000001133 15 6 -0.000004053 0.000003409 0.000000882 16 6 -0.000000832 0.000002993 0.000001217 17 6 -0.000000245 0.000003940 0.000001423 18 6 -0.000001066 0.000001802 0.000000379 19 6 -0.000003080 -0.000006022 -0.000002573 20 6 -0.000001663 -0.000000204 -0.000000301 21 6 -0.000000907 -0.000000054 -0.000000098 22 6 -0.000001382 -0.000001855 -0.000000937 23 6 -0.000002702 -0.000003952 -0.000001913 24 6 -0.000003472 -0.000004209 -0.000002049 25 6 -0.000002815 -0.000002386 -0.000001281 26 6 0.000000201 0.000000865 0.000000479 27 6 -0.000000997 -0.000000968 -0.000000739 28 6 -0.000001460 -0.000000691 -0.000000372 29 6 -0.000000033 0.000001019 0.000000409 30 6 0.000001547 0.000002719 0.000000990 31 6 0.000001230 0.000002853 0.000001099 32 1 0.000006568 -0.000006683 -0.000001824 33 1 0.000006805 0.000000859 0.000001202 34 1 -0.000001330 -0.000001168 -0.000000607 35 1 -0.000000205 0.000004835 0.000001791 36 1 0.000000140 0.000004886 0.000001891 37 1 0.000000153 0.000001574 0.000000638 38 1 -0.000000805 -0.000001704 -0.000000718 39 1 -0.000004432 -0.000005826 -0.000002806 40 1 -0.000003511 -0.000002522 -0.000001373 41 1 -0.000002335 -0.000002247 -0.000001164 42 1 -0.000000206 0.000001045 0.000000448 43 1 0.000002428 0.000004144 0.000001943 44 1 0.000003917 0.000002341 0.000001336 45 1 0.000003154 0.000000079 0.000000481 46 1 -0.000005046 0.000001767 0.000000082 47 1 -0.000005005 0.000005029 0.000001324 48 1 -0.000004247 0.000003520 0.000000782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007371 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000083 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= 7.28D-12 DEPred=-3.86D-11 R=-1.89D-01 Trust test=-1.89D-01 RLast= 1.71D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-1.21502561D-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: 0.44381 0.55619 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 -0.00000 0.00000 0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 -0.00000 -0.00000 -0.00000 0.02864 D106 -3.13393 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 -0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 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 0.000024 0.000004 NO Predicted change in Energy=-4.155765D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103196 6.706965 2 9 0 -1.697972 11.030854 3.033313 3 9 0 2.321145 9.169678 -0.074238 4 8 0 1.177309 8.315308 4.492342 5 7 0 1.079645 11.286669 4.980770 6 7 0 2.365445 11.070322 5.325515 7 7 0 2.158583 13.025055 4.211877 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577041 4.015004 12.028593 10 6 0 2.968306 12.140088 4.844121 11 6 0 0.977260 12.448358 4.315565 12 6 0 0.046913 10.313805 5.240854 13 6 0 0.063482 9.133611 4.239505 14 6 0 -1.258130 8.319260 4.395882 15 6 0 -1.262502 7.089584 3.487095 16 6 0 -1.427897 7.895382 5.824325 17 6 0 -2.170522 7.374870 8.072296 18 6 0 -0.877202 7.027846 7.795477 19 6 0 2.820724 4.525150 11.313071 20 6 0 0.069100 6.385313 8.712489 21 6 0 -0.209363 6.270741 10.078595 22 6 0 0.686370 5.659834 10.934074 23 6 0 1.889804 5.153200 10.432557 24 6 0 2.181358 5.264832 9.070381 25 6 0 1.275698 5.875482 8.223214 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221334 9.171605 1.995011 28 6 0 1.317703 9.627939 0.693630 29 6 0 0.424063 10.533386 0.153379 30 6 0 -0.604302 11.000354 0.960179 31 6 0 -0.697944 10.542409 2.259040 32 1 0 4.029000 12.289441 4.960296 33 1 0 0.037497 12.824261 3.946791 34 1 0 0.991857 7.854070 5.328291 35 1 0 -2.085135 8.975080 4.125310 36 1 0 -2.727351 7.232243 8.982026 37 1 0 -1.127564 6.672533 10.482517 38 1 0 0.464498 5.577940 11.988013 39 1 0 3.110660 4.872291 8.683976 40 1 0 1.494889 5.956680 7.169171 41 1 0 1.937675 8.464723 2.381703 42 1 0 0.534552 10.864825 -0.868154 43 1 0 -1.328847 11.713571 0.596332 44 1 0 -0.907557 10.831524 5.209441 45 1 0 0.199135 9.921040 6.243299 46 1 0 -0.412080 6.452174 3.721666 47 1 0 -2.178030 6.518117 3.627611 48 1 0 -1.197670 7.387410 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849534 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647048 4.215471 4.784555 0.000000 5 N 5.382599 3.401938 5.619259 3.012819 0.000000 6 N 6.201963 4.665523 5.724661 3.113831 1.348680 7 N 7.487693 4.498763 5.767247 4.819053 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523557 9 N 9.328373 12.568332 13.214630 9.002577 10.430048 10 C 7.364374 5.126751 5.782077 4.237966 2.077026 11 C 6.297015 3.287910 5.641466 4.141663 1.342573 12 C 3.966836 2.903794 5.893332 2.414965 1.442444 13 C 3.993450 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752976 3.991136 5.463736 2.909571 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301183 17 C 1.711870 6.243466 9.474304 4.990838 5.951747 18 C 2.538386 6.275026 8.760667 4.097472 5.467120 19 C 8.171588 11.458498 12.308210 7.974237 9.425897 20 C 3.975443 7.546962 9.488465 4.771021 6.242613 21 C 4.688198 8.631953 10.857593 6.108136 7.266972 22 C 6.059624 9.846571 11.669379 6.984874 8.201083 23 C 6.749036 10.107808 11.256594 6.767033 8.246077 24 C 6.283987 9.205563 9.944417 5.592134 7.362147 25 C 4.971895 7.896559 8.988459 4.458906 6.311325 26 C 5.204109 2.363733 3.615437 2.349629 2.869894 27 C 6.352219 3.613478 2.343370 2.640425 3.661737 28 C 7.503056 4.066521 1.344068 4.021558 4.603001 29 C 7.740922 3.611721 2.347430 4.930907 4.929596 30 C 6.833825 2.344127 3.602726 4.781191 4.368387 31 C 5.531204 1.355778 4.055056 3.669359 3.334900 32 H 8.283859 6.172156 6.164107 4.913741 3.115231 33 H 6.208952 2.657556 5.894039 4.682676 2.125883 34 H 4.138775 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132759 10.547837 6.047864 6.851397 37 H 4.410474 8.649333 11.383075 6.625205 7.512073 38 H 6.753045 10.705008 12.721856 8.011640 9.059219 39 H 7.106785 9.642657 9.787603 5.758646 7.680039 40 H 4.915172 7.283332 7.966996 3.581815 5.776704 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889396 43 H 7.269888 2.557583 4.499277 5.745250 5.020595 44 H 3.696820 2.323795 6.411202 3.345480 2.051443 45 H 3.624940 3.890335 6.706619 2.569250 2.057722 46 H 4.223800 4.805378 5.409642 2.567366 5.213724 47 H 3.538342 4.576947 6.401331 3.903327 5.931490 48 H 4.648436 3.724849 4.678740 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688059 0.000000 9 N 9.806973 12.012247 7.606817 0.000000 10 C 1.318931 1.355931 6.152067 10.862973 0.000000 11 C 2.201372 1.318656 5.760547 11.720543 2.082946 12 C 2.440303 3.587314 3.289164 9.910100 3.468032 13 C 3.198329 4.419678 2.953896 9.960679 4.224035 14 C 4.643582 5.818272 2.463264 10.008185 5.715103 15 C 5.691051 6.889046 3.133087 10.287439 6.726726 16 C 4.971771 6.463465 1.301534 8.865646 6.189098 17 C 6.463449 8.097443 2.300813 7.744383 7.715956 18 C 5.740827 7.617395 1.376349 6.843739 7.045101 19 C 8.882420 11.095665 6.465061 1.159412 9.992816 20 C 6.220459 8.289006 2.455742 5.377784 7.515790 21 C 7.228927 9.254529 3.729602 4.819513 8.482130 22 C 7.971738 10.079773 4.867796 3.501345 9.180873 23 C 7.830738 10.036694 5.070826 2.586423 9.011681 24 C 6.910979 9.155689 4.228669 3.501573 8.108619 25 C 6.047361 8.245406 2.849238 4.820629 7.316316 26 C 3.621380 4.165715 4.409970 11.310403 4.258627 27 C 4.000796 4.543347 5.167452 11.524437 4.470037 28 C 4.963123 4.962412 6.510139 12.848775 5.124642 29 C 5.550518 5.068370 7.178637 13.908676 5.572945 30 C 5.280194 4.722974 6.658394 13.740034 5.398845 31 C 4.366499 4.258738 5.336327 12.503067 4.761997 32 H 2.094528 2.144695 6.882986 10.891804 1.077439 33 H 3.224364 2.146997 6.088929 12.467835 3.140531 34 H 3.497289 5.417261 1.961384 8.143442 4.744547 35 H 5.063417 5.866765 3.314894 10.914416 6.005933 36 H 7.351020 8.954515 3.340553 7.705683 8.581940 37 H 7.624719 9.511794 4.075892 5.620153 8.857867 38 H 8.841310 10.899438 5.825718 3.483151 10.018285 39 H 7.088737 9.347389 4.861799 3.484094 8.221047 40 H 5.505113 7.690774 2.492031 5.632001 6.768408 41 H 3.954512 4.918838 4.919461 10.749419 4.542468 42 H 6.461883 5.754197 8.247112 14.916530 6.338733 43 H 6.035456 5.191755 7.413520 14.629841 6.057322 44 H 3.283754 3.899734 3.763647 10.633785 4.107080 45 H 2.618411 4.195357 2.695676 8.930909 3.814470 46 H 5.622657 7.074700 2.924634 9.531942 6.711131 47 H 6.651964 7.841417 3.442839 10.486320 7.718240 48 H 5.879931 6.795551 4.132811 11.228153 6.761132 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892105 2.503812 1.499648 2.477763 17 C 7.054208 4.644504 4.772235 3.903890 4.682944 18 C 6.703042 4.263521 4.238404 3.656516 4.326018 19 C 10.730362 8.835970 8.881195 8.881431 9.192114 20 C 7.544416 5.242689 5.249834 4.912717 5.438190 21 C 8.531327 6.309974 6.508873 6.131033 6.725138 22 C 9.485427 7.381131 7.567850 7.321310 7.829418 23 C 9.563978 7.548634 7.585053 7.508321 7.869312 24 C 8.698343 6.686797 6.541423 6.558243 6.809037 25 C 7.652548 5.486629 5.287231 5.200078 5.508841 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022642 3.635847 2.525830 3.555054 3.567992 28 C 4.603160 4.771014 3.793503 4.696193 4.572106 29 C 4.614860 5.106159 4.334260 5.072569 5.081135 30 C 3.982043 4.384018 3.832055 4.406791 4.702409 31 C 3.266228 3.081930 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118998 6.635859 7.563651 33 H 1.077243 2.824373 3.702332 4.709073 5.898122 34 H 4.704605 2.636449 1.919521 2.479562 3.009415 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918829 5.584705 5.821980 4.936895 5.688620 37 H 8.707568 6.489475 6.815474 6.306813 7.009142 38 H 10.311743 8.253905 8.534810 8.253650 8.805295 39 H 9.001733 7.131038 6.870041 7.025359 7.144824 40 H 7.110056 4.979918 4.552445 4.566402 4.737548 41 H 4.531177 3.894719 2.722396 3.780376 3.654317 42 H 5.438245 6.153162 5.413612 6.115855 6.037387 43 H 4.437424 5.042187 4.676268 5.095382 5.453638 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183624 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015042 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446543 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835224 6.192007 5.722789 10.258274 6.734839 27 C 4.828127 7.187930 6.530311 10.534412 7.363123 28 C 6.071582 8.466921 7.874918 11.877291 8.739321 29 C 6.522917 8.911641 8.507865 12.898899 9.517923 30 C 5.829157 8.135072 7.910537 12.682328 9.047120 31 C 4.500093 6.782016 6.560216 11.426457 7.714714 32 H 7.059180 8.501272 7.732622 10.104548 8.038562 33 H 5.474155 7.182689 7.017656 11.440441 8.010801 34 H 2.470418 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934294 37 H 4.825383 2.718493 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756309 4.032634 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268740 9.801497 6.920576 42 H 7.580110 9.971403 9.579873 13.921218 10.586378 43 H 6.474587 8.684629 8.601610 13.555103 9.809006 44 H 3.044629 4.662561 4.599616 9.535445 5.744040 45 H 2.631742 3.929821 3.455189 7.854359 4.314531 46 H 2.745161 4.782413 4.140493 8.473127 5.014411 47 H 2.699094 4.526512 4.395803 9.382204 5.560864 48 H 3.427876 5.713621 5.374979 10.150554 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999618 7.885104 6.674501 27 C 8.706677 9.619021 9.369452 8.139127 7.046836 28 C 10.083664 11.000506 10.733001 9.484332 8.412927 29 C 10.820410 11.834005 11.694285 10.505173 9.356473 30 C 10.279626 11.387079 11.407705 10.316564 9.085725 31 C 8.923637 10.050476 10.126520 9.085019 7.826037 32 H 8.965793 9.529474 9.243795 8.345760 7.704945 33 H 8.978229 10.028568 10.214764 9.380421 8.252665 34 H 5.149295 6.027669 5.844189 4.703435 3.517948 35 H 6.802468 8.064202 8.377845 7.511500 6.139668 36 H 2.909847 4.235145 5.267313 5.289039 4.294298 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286463 9.087145 8.705443 7.418699 6.423834 42 H 11.894971 12.899905 12.734420 11.525900 10.396914 43 H 10.990493 12.148157 12.253551 11.212372 9.951697 44 H 6.707970 7.877715 8.206676 7.445556 6.197724 45 H 5.310466 6.355993 6.568147 5.796713 4.630939 46 H 6.362748 7.338476 7.212633 6.061721 4.842015 47 H 6.749225 7.894671 8.044723 7.085107 5.784530 48 H 7.780708 8.868335 8.852754 7.736730 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138761 5.137781 5.713069 6.259851 6.255411 33 H 3.393760 4.307297 4.736925 4.448315 3.557863 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234992 8.256610 9.528868 9.938508 9.113508 37 H 8.326239 9.154258 10.513614 11.135745 10.472763 38 H 10.034510 10.646470 12.028863 12.830302 12.335236 39 H 8.101112 8.172876 9.469768 10.584747 10.536182 40 H 5.845695 6.097746 7.445950 8.444776 8.270238 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360043 3.611742 4.716634 5.485261 5.324350 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717771 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416209 5.388151 5.246156 0.000000 35 H 2.804244 7.004629 4.399276 3.488797 0.000000 36 H 7.763648 9.348681 8.016773 5.250614 5.199770 37 H 9.098686 9.414602 9.050793 5.696843 6.828818 38 H 10.984086 10.350784 10.832948 7.057675 8.936627 39 H 9.377393 8.350045 9.752901 4.963965 8.038072 40 H 7.067306 7.169707 7.724727 2.691091 5.585016 41 H 3.358320 5.064706 5.006571 3.154338 4.414027 42 H 3.376735 6.943452 5.222083 6.904325 5.947149 43 H 2.129379 6.934142 3.784984 6.532446 4.530451 44 H 2.971935 5.153366 2.541342 3.533713 2.451207 45 H 4.131001 4.682230 3.705235 2.395415 3.255550 46 H 4.353276 7.438486 6.391893 2.552958 3.054030 47 H 4.500952 8.579712 6.691629 3.837352 2.508586 48 H 3.199572 7.595339 5.774861 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768733 4.285786 4.942306 2.466018 0.000000 41 H 8.175924 8.844819 10.138292 7.348476 5.422748 42 H 10.993712 12.213750 13.900975 11.566762 9.466295 43 H 9.610305 11.099064 13.062636 11.485744 9.182456 44 H 5.522578 6.719445 8.685143 7.983164 5.777230 45 H 4.826445 5.503081 7.206573 6.318524 4.272279 46 H 5.800032 6.802175 8.358539 6.287309 3.970811 47 H 5.429685 6.936646 8.818345 7.499721 5.133049 48 H 6.718210 8.072417 9.857029 7.990511 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371528 6.436928 6.187929 4.651632 4.331887 47 H 4.720232 6.816442 6.074743 4.766736 4.906386 48 H 3.315817 5.104012 4.705297 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6468000973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069480785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2833 1533. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.45D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000087 0.000005694 0.000002220 2 9 0.000002908 0.000004288 0.000002002 3 9 -0.000002723 -0.000002428 -0.000001279 4 8 -0.000001070 -0.000001356 -0.000000657 5 7 0.000004625 -0.000001396 0.000000124 6 7 0.000004551 -0.000003677 -0.000000851 7 7 0.000007584 -0.000003131 -0.000000253 8 7 -0.000001477 0.000001264 0.000000325 9 7 -0.000003653 -0.000007452 -0.000003334 10 6 0.000006217 -0.000004547 -0.000001151 11 6 0.000006477 -0.000000964 0.000000456 12 6 0.000003129 0.000000594 0.000000598 13 6 0.000000254 0.000000839 0.000000340 14 6 -0.000001128 0.000003165 0.000001062 15 6 -0.000004041 0.000003386 0.000000815 16 6 -0.000000857 0.000003151 0.000001119 17 6 -0.000000233 0.000004016 0.000001531 18 6 -0.000001109 0.000001715 0.000000520 19 6 -0.000003131 -0.000005949 -0.000002595 20 6 -0.000001630 -0.000000239 -0.000000309 21 6 -0.000000866 -0.000000033 -0.000000134 22 6 -0.000001426 -0.000001859 -0.000000880 23 6 -0.000002714 -0.000003968 -0.000001848 24 6 -0.000003439 -0.000004209 -0.000002111 25 6 -0.000002952 -0.000002338 -0.000001281 26 6 0.000000093 0.000000894 0.000000357 27 6 -0.000001272 -0.000000853 -0.000000479 28 6 -0.000001402 -0.000000693 -0.000000475 29 6 -0.000000060 0.000001017 0.000000397 30 6 0.000001388 0.000002715 0.000001244 31 6 0.000001483 0.000002591 0.000001185 32 1 0.000006555 -0.000006708 -0.000001780 33 1 0.000006822 0.000000891 0.000001161 34 1 -0.000001324 -0.000001188 -0.000000612 35 1 -0.000000120 0.000004763 0.000001824 36 1 0.000000129 0.000004858 0.000001877 37 1 0.000000161 0.000001568 0.000000626 38 1 -0.000000785 -0.000001706 -0.000000752 39 1 -0.000004420 -0.000005854 -0.000002801 40 1 -0.000003515 -0.000002528 -0.000001391 41 1 -0.000002281 -0.000002276 -0.000001147 42 1 -0.000000188 0.000001050 0.000000396 43 1 0.000002415 0.000004163 0.000001898 44 1 0.000004111 0.000002334 0.000001402 45 1 0.000003134 0.000000079 0.000000407 46 1 -0.000005061 0.000001772 0.000000064 47 1 -0.000005002 0.000005041 0.000001334 48 1 -0.000004242 0.000003502 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007584 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000022 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= -5.32D-11 DEPred=-4.16D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 9.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-5.00853369D-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= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24372 0.00000 0.00000 0.00000 0.00000 1.24372 D6 -0.85110 -0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93436 0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 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-0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.848718D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103204 6.706969 2 9 0 -1.697978 11.030851 3.033306 3 9 0 2.321149 9.169676 -0.074234 4 8 0 1.177309 8.315317 4.492347 5 7 0 1.079640 11.286674 4.980772 6 7 0 2.365436 11.070332 5.325536 7 7 0 2.158587 13.025054 4.211875 8 7 0 -0.480506 7.326300 6.511774 9 7 0 3.577041 4.014991 12.028584 10 6 0 2.968302 12.140094 4.844139 11 6 0 0.977263 12.448357 4.315554 12 6 0 0.046906 10.313812 5.240853 13 6 0 0.063480 9.133615 4.239506 14 6 0 -1.258129 8.319261 4.395883 15 6 0 -1.262497 7.089584 3.487097 16 6 0 -1.427897 7.895384 5.824326 17 6 0 -2.170519 7.374877 8.072300 18 6 0 -0.877200 7.027849 7.795479 19 6 0 2.820724 4.525139 11.313064 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209357 6.270747 10.078596 22 6 0 0.686376 5.659837 10.934073 23 6 0 1.889805 5.153193 10.432553 24 6 0 2.181354 5.264821 9.070375 25 6 0 1.275694 5.875473 8.223210 26 6 0 0.192753 9.629655 2.811895 27 6 0 1.221335 9.171607 1.995014 28 6 0 1.317705 9.627937 0.693631 29 6 0 0.424062 10.533379 0.153377 30 6 0 -0.604305 11.000347 0.960173 31 6 0 -0.697948 10.542405 2.259035 32 1 0 4.028994 12.289449 4.960326 33 1 0 0.037504 12.824256 3.946765 34 1 0 0.991856 7.854077 5.328295 35 1 0 -2.085136 8.975079 4.125309 36 1 0 -2.727346 7.232252 8.982030 37 1 0 -1.127553 6.672546 10.482521 38 1 0 0.464507 5.577947 11.988014 39 1 0 3.110652 4.872272 8.683967 40 1 0 1.494882 5.956668 7.169166 41 1 0 1.937678 8.464728 2.381708 42 1 0 0.534552 10.864815 -0.868158 43 1 0 -1.328852 11.713560 0.596323 44 1 0 -0.907563 10.831531 5.209434 45 1 0 0.199123 9.921049 6.243298 46 1 0 -0.412073 6.452177 3.721670 47 1 0 -2.178024 6.518114 3.627614 48 1 0 -1.197666 7.387408 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626088 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382593 3.401945 5.619262 3.012815 0.000000 6 N 6.201950 4.665534 5.724681 3.113833 1.348680 7 N 7.487690 4.498773 5.767244 4.819044 2.185702 8 N 2.551101 5.225483 7.390725 2.793670 4.523559 9 N 9.328374 12.568339 13.214623 9.002577 10.430055 10 C 7.364364 5.126763 5.782092 4.237963 2.077026 11 C 6.297014 3.287917 5.641455 4.141653 1.342573 12 C 3.966830 2.903795 5.893333 2.414964 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789333 2.437352 3.822669 15 C 3.752980 3.991134 5.463734 2.909572 5.033114 16 C 1.731166 4.206410 7.104377 2.955945 4.301182 17 C 1.711870 6.243468 9.474302 4.990836 5.951742 18 C 2.538386 6.275029 8.760664 4.097470 5.467119 19 C 8.171588 11.458505 12.308203 7.974236 9.425903 20 C 3.975442 7.546966 9.488461 4.771020 6.242614 21 C 4.688199 8.631957 10.857587 6.108132 7.266969 22 C 6.059624 9.846575 11.669373 6.984871 8.201082 23 C 6.749036 10.107814 11.256588 6.767032 8.246082 24 C 6.283986 9.205570 9.944412 5.592135 7.362156 25 C 4.971895 7.896565 8.988455 4.458908 6.311334 26 C 5.204108 2.363733 3.615437 2.349629 2.869897 27 C 6.352218 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066520 1.344068 4.021558 4.603005 29 C 7.740921 3.611721 2.347430 4.930907 4.929602 30 C 6.833824 2.344127 3.602726 4.781191 4.368394 31 C 5.531204 1.355778 4.055056 3.669359 3.334907 32 H 8.283846 6.172170 6.164131 4.913739 3.115231 33 H 6.208957 2.657556 5.894015 4.682664 2.125882 34 H 4.138772 4.753322 5.717092 0.972596 3.451260 35 H 2.844880 2.359780 6.090105 3.348665 4.011371 36 H 2.442369 7.132760 10.547835 6.047860 6.851390 37 H 4.410475 8.649335 11.383070 6.625199 7.512065 38 H 6.753046 10.705012 12.721850 8.011635 9.059216 39 H 7.106784 9.642664 9.787599 5.758650 7.680053 40 H 4.915171 7.283339 7.966994 3.581821 5.776717 41 H 6.501281 4.497505 2.583729 2.248395 3.931251 42 H 8.764868 4.498131 2.587613 5.970602 5.889403 43 H 7.269888 2.557583 4.499277 5.745250 5.020603 44 H 3.696818 2.323793 6.411200 3.345480 2.051443 45 H 3.624928 3.890334 6.706622 2.569252 2.057721 46 H 4.223804 4.805377 5.409639 2.567367 5.213723 47 H 3.538349 4.576947 6.401330 3.903327 5.931490 48 H 4.648439 3.724846 4.678738 3.271840 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688059 0.000000 9 N 9.806972 12.012252 7.606816 0.000000 10 C 1.318931 1.355931 6.152064 10.862970 0.000000 11 C 2.201372 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587315 3.289168 9.910111 3.468032 13 C 3.198333 4.419675 2.953898 9.960681 4.224037 14 C 4.643584 5.818272 2.463263 10.008184 5.715104 15 C 5.691056 6.889044 3.133084 10.287432 6.726729 16 C 4.971766 6.463464 1.301534 8.865646 6.189094 17 C 6.463435 8.097439 2.300813 7.744383 7.715944 18 C 5.740817 7.617393 1.376349 6.843739 7.045093 19 C 8.882417 11.095668 6.465060 1.159412 9.992812 20 C 6.220450 8.289006 2.455742 5.377784 7.515783 21 C 7.228911 9.254524 3.729602 4.819513 8.482115 22 C 7.971724 10.079770 4.867796 3.501345 9.180861 23 C 7.830733 10.036696 5.070826 2.586423 9.011676 24 C 6.910982 9.155695 4.228669 3.501574 8.108621 25 C 6.047364 8.245411 2.849237 4.820629 7.316318 26 C 3.621394 4.165715 4.409970 11.310404 4.258637 27 C 4.000813 4.543343 5.167451 11.524434 4.470047 28 C 4.963143 4.962412 6.510137 12.848771 5.124658 29 C 5.550539 5.068375 7.178636 13.908674 5.572965 30 C 5.280213 4.722984 6.658395 13.740036 5.398864 31 C 4.366515 4.258746 5.336329 12.503070 4.762012 32 H 2.094528 2.144695 6.882981 10.891795 1.077439 33 H 3.224364 2.146997 6.088934 12.467850 3.140531 34 H 3.497288 5.417255 1.961383 8.143442 4.744542 35 H 5.063420 5.866769 3.314894 10.914416 6.005937 36 H 7.351003 8.954511 3.340553 7.705684 8.581926 37 H 7.624696 9.511785 4.075891 5.620153 8.857847 38 H 8.841292 10.899433 5.825718 3.483152 10.018268 39 H 7.088749 9.347400 4.861799 3.484094 8.221057 40 H 5.505125 7.690784 2.492030 5.632002 6.768418 41 H 3.954525 4.918829 4.919459 10.749413 4.542474 42 H 6.461905 5.754203 8.247111 14.916528 6.338755 43 H 6.035475 5.191768 7.413521 14.629844 6.057343 44 H 3.283752 3.899736 3.763656 10.633800 4.107080 45 H 2.618407 4.195358 2.695681 8.930923 3.814467 46 H 5.622660 7.074695 2.924630 9.531933 6.711131 47 H 6.651967 7.841417 3.442835 10.486310 7.718242 48 H 5.879939 6.795550 4.132808 11.228145 6.761138 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439229 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866798 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892105 2.503812 1.499648 2.477763 17 C 7.054209 4.644502 4.772234 3.903890 4.682945 18 C 6.703045 4.263524 4.238404 3.656515 4.326016 19 C 10.730371 8.835980 8.881197 8.881430 9.192107 20 C 7.544421 5.242695 5.249835 4.912716 5.438186 21 C 8.531329 6.309976 6.508872 6.131032 6.725135 22 C 9.485431 7.381135 7.567850 7.321309 7.829414 23 C 9.563986 7.548643 7.585055 7.508320 7.869306 24 C 8.698353 6.686810 6.541426 6.558242 6.809028 25 C 7.652557 5.486641 5.287235 5.200077 5.508833 26 C 3.289609 2.527682 1.516853 2.516190 3.004267 27 C 4.022632 3.635847 2.525830 3.555054 3.567991 28 C 4.603151 4.771014 3.793503 4.696192 4.572104 29 C 4.614856 5.106160 4.334260 5.072568 5.081132 30 C 3.982044 4.384019 3.832055 4.406791 4.702407 31 C 3.266229 3.081930 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.119001 6.635861 7.563655 33 H 1.077243 2.824373 3.702323 4.709071 5.898115 34 H 4.704600 2.636450 1.919521 2.479561 3.009414 35 H 4.634452 2.753588 2.157481 1.089609 2.153866 36 H 7.918830 5.584701 5.821978 4.936895 5.688622 37 H 8.707566 6.489472 6.815471 6.306812 7.009142 38 H 10.311745 8.253907 8.534809 8.253650 8.805292 39 H 9.001746 7.131054 6.870046 7.025358 7.144813 40 H 7.110067 4.979933 4.552452 4.566401 4.737538 41 H 4.531165 3.894719 2.722396 3.780376 3.654316 42 H 5.438242 6.153163 5.413612 6.115854 6.037384 43 H 4.437429 5.042188 4.676268 5.095382 5.453635 44 H 2.639265 1.086292 2.183255 2.663880 4.134560 45 H 3.272459 1.087350 2.157229 2.846445 4.213095 46 H 6.183618 4.175021 2.772078 2.157864 1.088362 47 H 6.752546 4.686168 3.498514 2.163464 1.088353 48 H 5.818355 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015043 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140542 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192006 5.722788 10.258275 6.734839 27 C 4.828126 7.187928 6.530309 10.534409 7.363120 28 C 6.071581 8.466920 7.874916 11.877288 8.739319 29 C 6.522916 8.911640 8.507864 12.898898 9.517922 30 C 5.829157 8.135072 7.910538 12.682330 9.047121 31 C 4.500094 6.782016 6.560217 11.426460 7.714716 32 H 7.059175 8.501256 7.732610 10.104538 8.038550 33 H 5.474158 7.182696 7.017664 11.440455 8.010812 34 H 2.470416 4.214239 3.203595 7.088304 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876047 4.619403 2.667716 3.397224 40 H 3.756308 4.032633 2.677026 4.580286 2.144395 41 H 4.847975 7.102667 6.268737 9.801492 6.920572 42 H 7.580110 9.971402 9.579872 13.921216 10.586377 43 H 6.474588 8.684630 8.601611 13.555106 9.809007 44 H 3.044634 4.662565 4.599625 9.535460 5.744051 45 H 2.631738 3.929814 3.455190 7.854372 4.314537 46 H 2.745161 4.782414 4.140490 8.473118 5.014406 47 H 2.699094 4.526514 4.395801 9.382194 5.560859 48 H 3.427876 5.713622 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015541 9.053889 8.999619 7.885106 6.674502 27 C 8.706673 9.619017 9.369449 8.139125 7.046835 28 C 10.083660 11.000502 10.732997 9.484330 8.412925 29 C 10.820408 11.834003 11.694284 10.505173 9.356473 30 C 10.279626 11.387079 11.407707 10.316566 9.085727 31 C 8.923637 10.050478 10.126523 9.085022 7.826040 32 H 8.965772 9.529454 9.243784 8.345758 7.704943 33 H 8.978238 10.028579 10.214777 9.380434 8.252677 34 H 5.149292 6.027666 5.844188 4.703437 3.517950 35 H 6.802468 8.064203 8.377845 7.511500 6.139668 36 H 2.909848 4.235146 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087139 8.705438 7.418696 6.423831 42 H 11.894968 12.899903 12.734418 11.525899 10.396913 43 H 10.990494 12.148159 12.253554 11.212375 9.951699 44 H 6.707978 7.877725 8.206690 7.445572 6.197739 45 H 5.310467 6.355998 6.568159 5.796729 4.630955 46 H 6.362745 7.338471 7.212625 6.061710 4.842005 47 H 6.749222 7.894667 8.044715 7.085095 5.784519 48 H 7.780706 8.868332 8.852748 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138774 5.137797 5.713092 6.259878 6.255435 33 H 3.393745 4.307276 4.736903 4.448296 3.557849 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038893 36 H 7.234991 8.256608 9.528867 9.938508 9.113508 37 H 8.326236 9.154253 10.513609 11.135742 10.472762 38 H 10.034508 10.646465 12.028859 12.830299 12.335236 39 H 8.101115 8.172875 9.469766 10.584747 10.536185 40 H 5.845699 6.097747 7.445949 8.444776 8.270241 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197624 5.176189 5.236968 4.263411 45 H 3.443760 4.433340 5.668858 6.124761 5.451770 46 H 3.360041 3.611739 4.716630 5.485258 5.324346 47 H 3.995957 4.611079 5.522624 5.912997 5.448142 48 H 2.664145 3.038888 3.795298 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717789 0.000000 33 H 2.931921 4.152748 0.000000 34 H 4.416209 5.388147 5.246150 0.000000 35 H 2.804244 7.004634 4.399278 3.488797 0.000000 36 H 7.763648 9.348662 8.016782 5.250611 5.199771 37 H 9.098686 9.414574 9.050801 5.696837 6.828818 38 H 10.984087 10.350759 10.832959 7.057671 8.936627 39 H 9.377398 8.350052 9.752916 4.963969 8.038072 40 H 7.067310 7.169715 7.724739 2.691097 5.585016 41 H 3.358320 5.064717 5.006550 3.154337 4.414027 42 H 3.376735 6.943481 5.222063 6.904325 5.947150 43 H 2.129379 6.934168 3.784974 6.532446 4.530451 44 H 2.971932 5.153366 2.541346 3.533716 2.451208 45 H 4.131001 4.682227 3.705239 2.395419 3.255546 46 H 4.353274 7.438487 6.391883 2.552957 3.054030 47 H 4.500951 8.579714 6.691625 3.837350 2.508586 48 H 3.199570 7.595348 5.774850 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304012 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175921 8.844813 10.138286 7.348474 5.422747 42 H 10.993712 12.213747 13.900972 11.566761 9.466294 43 H 9.610306 11.099065 13.062637 11.485747 9.182459 44 H 5.522581 6.719449 8.685152 7.983182 5.777247 45 H 4.826437 5.503076 7.206575 6.318545 4.272300 46 H 5.800034 6.802175 8.358535 6.287296 3.970798 47 H 5.429688 6.936647 8.818342 7.499706 5.133035 48 H 6.718211 8.072417 9.857027 7.990501 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246433 4.715532 0.000000 45 H 4.478317 7.181645 6.118507 1.767090 0.000000 46 H 3.371526 6.436924 6.187926 4.651633 4.331887 47 H 4.720232 6.816440 6.074741 4.766738 4.906383 48 H 3.315818 5.104009 4.705293 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 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 3134.6466458125 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067937978 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 0.000004 -0.000004 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 2939 2487. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3124 456. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000087 0.000005691 0.000002199 2 9 0.000002868 0.000004310 0.000002030 3 9 -0.000002767 -0.000002408 -0.000001251 4 8 -0.000001071 -0.000001314 -0.000000663 5 7 0.000004911 -0.000001128 0.000000058 6 7 0.000004757 -0.000003790 -0.000000907 7 7 0.000007249 -0.000003092 -0.000000239 8 7 -0.000001468 0.000001255 0.000000360 9 7 -0.000003674 -0.000007421 -0.000003345 10 6 0.000006195 -0.000004859 -0.000001000 11 6 0.000006342 -0.000000785 0.000000346 12 6 0.000003079 0.000000514 0.000000605 13 6 0.000000319 0.000000677 0.000000371 14 6 -0.000001153 0.000003181 0.000001099 15 6 -0.000004047 0.000003392 0.000000825 16 6 -0.000000886 0.000003153 0.000001128 17 6 -0.000000263 0.000004011 0.000001494 18 6 -0.000001071 0.000001731 0.000000498 19 6 -0.000003128 -0.000005962 -0.000002594 20 6 -0.000001640 -0.000000238 -0.000000282 21 6 -0.000000882 -0.000000035 -0.000000134 22 6 -0.000001422 -0.000001863 -0.000000896 23 6 -0.000002693 -0.000003963 -0.000001925 24 6 -0.000003436 -0.000004209 -0.000002069 25 6 -0.000002895 -0.000002366 -0.000001250 26 6 0.000000207 0.000000831 0.000000385 27 6 -0.000001192 -0.000000888 -0.000000557 28 6 -0.000001350 -0.000000760 -0.000000407 29 6 -0.000000063 0.000001028 0.000000389 30 6 0.000001402 0.000002757 0.000001141 31 6 0.000001356 0.000002709 0.000001179 32 1 0.000006614 -0.000006694 -0.000001787 33 1 0.000006866 0.000000874 0.000001203 34 1 -0.000001336 -0.000001175 -0.000000611 35 1 -0.000000140 0.000004782 0.000001814 36 1 0.000000120 0.000004859 0.000001892 37 1 0.000000162 0.000001557 0.000000628 38 1 -0.000000790 -0.000001712 -0.000000734 39 1 -0.000004439 -0.000005836 -0.000002789 40 1 -0.000003510 -0.000002522 -0.000001398 41 1 -0.000002321 -0.000002251 -0.000001158 42 1 -0.000000189 0.000001057 0.000000391 43 1 0.000002426 0.000004155 0.000001916 44 1 0.000004024 0.000002356 0.000001383 45 1 0.000003139 0.000000071 0.000000436 46 1 -0.000005049 0.000001766 0.000000070 47 1 -0.000005001 0.000005043 0.000001334 48 1 -0.000004243 0.000003509 0.000000820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000139 RMS 0.000000034 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= 1.00D-11 DEPred=-1.85D-12 R=-5.41D+00 Trust test=-5.41D+00 RLast= 3.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-1.90439858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.009741D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902586 8.103183 6.706958 2 9 0 -1.697964 11.030860 3.033324 3 9 0 2.321140 9.169682 -0.074244 4 8 0 1.177308 8.315295 4.492335 5 7 0 1.079651 11.286661 4.980767 6 7 0 2.365458 11.070308 5.325485 7 7 0 2.158578 13.025057 4.211879 8 7 0 -0.480507 7.326298 6.511773 9 7 0 3.577042 4.015024 12.028605 10 6 0 2.968310 12.140080 4.844096 11 6 0 0.977256 12.448360 4.315581 12 6 0 0.046922 10.313795 5.240857 13 6 0 0.063484 9.133604 4.239504 14 6 0 -1.258130 8.319258 4.395880 15 6 0 -1.262509 7.089584 3.487090 16 6 0 -1.427898 7.895377 5.824322 17 6 0 -2.170528 7.374858 8.072291 18 6 0 -0.877204 7.027841 7.795475 19 6 0 2.820724 4.525165 11.313081 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209371 6.270737 10.078594 22 6 0 0.686364 5.659835 10.934076 23 6 0 1.889804 5.153209 10.432564 24 6 0 2.181362 5.264847 9.070389 25 6 0 1.275702 5.875491 8.223219 26 6 0 0.192756 9.629653 2.811895 27 6 0 1.221332 9.171603 1.995008 28 6 0 1.317702 9.627943 0.693628 29 6 0 0.424064 10.533397 0.153384 30 6 0 -0.604298 11.000366 0.960188 31 6 0 -0.697940 10.542414 2.259046 32 1 0 4.029007 12.289429 4.960253 33 1 0 0.037487 12.824270 3.946829 34 1 0 0.991858 7.854059 5.328285 35 1 0 -2.085133 8.975082 4.125311 36 1 0 -2.727358 7.232228 8.982018 37 1 0 -1.127576 6.672521 10.482513 38 1 0 0.464487 5.577937 11.988014 39 1 0 3.110669 4.872313 8.683987 40 1 0 1.494897 5.956692 7.169178 41 1 0 1.937671 8.464716 2.381694 42 1 0 0.534553 10.864840 -0.868148 43 1 0 -1.328840 11.713587 0.596346 44 1 0 -0.907548 10.831513 5.209453 45 1 0 0.199152 9.921027 6.243299 46 1 0 -0.412089 6.452170 3.721659 47 1 0 -2.178039 6.518121 3.627605 48 1 0 -1.197676 7.387412 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849535 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382609 3.401928 5.619255 3.012825 0.000000 6 N 6.201982 4.665507 5.724633 3.113829 1.348680 7 N 7.487699 4.498748 5.767252 4.819066 2.185702 8 N 2.551101 5.225475 7.390731 2.793671 4.523555 9 N 9.328374 12.568322 13.214641 9.002579 10.430037 10 C 7.364389 5.126732 5.782055 4.237971 2.077026 11 C 6.297017 3.287901 5.641481 4.141677 1.342573 12 C 3.966845 2.903793 5.893331 2.414965 1.442444 13 C 3.993454 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789335 2.437351 3.822668 15 C 3.752971 3.991137 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301185 17 C 1.711870 6.243464 9.474307 4.990842 5.951754 18 C 2.538386 6.275021 8.760671 4.097474 5.467121 19 C 8.171588 11.458489 12.308220 7.974238 9.425887 20 C 3.975442 7.546955 9.488471 4.771024 6.242610 21 C 4.688198 8.631947 10.857600 6.108141 7.266974 22 C 6.059623 9.846563 11.669388 6.984878 8.201081 23 C 6.749036 10.107799 11.256603 6.767035 8.246069 24 C 6.283987 9.205555 9.944425 5.592132 7.362134 25 C 4.971896 7.896552 8.988466 4.458904 6.311315 26 C 5.204111 2.363733 3.615437 2.349629 2.869889 27 C 6.352220 3.613478 2.343370 2.640425 3.661734 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740922 3.611721 2.347430 4.930908 4.929587 30 C 6.833825 2.344127 3.602726 4.781191 4.368376 31 C 5.531206 1.355778 4.055056 3.669359 3.334891 32 H 8.283877 6.172135 6.164073 4.913743 3.115231 33 H 6.208945 2.657555 5.894074 4.682694 2.125883 34 H 4.138780 4.753320 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132757 10.547840 6.047868 6.851405 37 H 4.410473 8.649328 11.383082 6.625212 7.512080 38 H 6.753044 10.705001 12.721866 8.011645 9.059220 39 H 7.106786 9.642647 9.787612 5.758642 7.680021 40 H 4.915173 7.283325 7.967003 3.581809 5.776689 41 H 6.501285 4.497505 2.583729 2.248396 3.931252 42 H 8.764868 4.498131 2.587613 5.970603 5.889386 43 H 7.269889 2.557583 4.499277 5.745250 5.020583 44 H 3.696821 2.323797 6.411205 3.345480 2.051442 45 H 3.624957 3.890336 6.706616 2.569249 2.057723 46 H 4.223794 4.805380 5.409647 2.567365 5.213726 47 H 3.538334 4.576948 6.401334 3.903326 5.931490 48 H 4.648431 3.724852 4.678741 3.271835 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688059 0.000000 9 N 9.806976 12.012241 7.606818 0.000000 10 C 1.318931 1.355931 6.152072 10.862976 0.000000 11 C 2.201372 1.318656 5.760543 11.720528 2.082946 12 C 2.440303 3.587314 3.289156 9.910085 3.468032 13 C 3.198321 4.419682 2.953894 9.960675 4.224032 14 C 4.643579 5.818272 2.463264 10.008187 5.715100 15 C 5.691045 6.889048 3.133093 10.287451 6.726723 16 C 4.971777 6.463466 1.301534 8.865647 6.189103 17 C 6.463470 8.097448 2.300813 7.744383 7.715972 18 C 5.740840 7.617397 1.376349 6.843739 7.045113 19 C 8.882424 11.095659 6.465062 1.159412 9.992821 20 C 6.220470 8.289006 2.455742 5.377784 7.515800 21 C 7.228946 9.254532 3.729602 4.819513 8.482147 22 C 7.971754 10.079773 4.867797 3.501345 9.180888 23 C 7.830744 10.036690 5.070827 2.586423 9.011687 24 C 6.910975 9.155681 4.228670 3.501574 8.108617 25 C 6.047359 8.245400 2.849238 4.820629 7.316316 26 C 3.621361 4.165714 4.409969 11.310402 4.258613 27 C 4.000773 4.543352 5.167454 11.524442 4.470021 28 C 4.963094 4.962413 6.510141 12.848781 5.124619 29 C 5.550488 5.068362 7.178638 13.908678 5.572917 30 C 5.280167 4.722960 6.658393 13.740032 5.398817 31 C 4.366477 4.258728 5.336326 12.503063 4.761975 32 H 2.094528 2.144695 6.882994 10.891816 1.077439 33 H 3.224365 2.146997 6.088921 12.467813 3.140531 34 H 3.497291 5.417270 1.961386 8.143442 4.744553 35 H 5.063413 5.866760 3.314893 10.914416 6.005927 36 H 7.351045 8.954521 3.340553 7.705683 8.581960 37 H 7.624746 9.511801 4.075892 5.620153 8.857891 38 H 8.841330 10.899441 5.825718 3.483151 10.018304 39 H 7.088724 9.347377 4.861800 3.484095 8.221038 40 H 5.505101 7.690765 2.492032 5.632001 6.768399 41 H 3.954493 4.918849 4.919465 10.749427 4.542459 42 H 6.461852 5.754187 8.247113 14.916534 6.338702 43 H 6.035429 5.191736 7.413519 14.629836 6.057292 44 H 3.283755 3.899732 3.763634 10.633763 4.107080 45 H 2.618417 4.195357 2.695669 8.930889 3.814473 46 H 5.622652 7.074707 2.924640 9.531957 6.711131 47 H 6.651960 7.841418 3.442846 10.486337 7.718238 48 H 5.879919 6.795552 4.132815 11.228164 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866806 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644507 4.772237 3.903890 4.682942 18 C 6.703038 4.263517 4.238404 3.656516 4.326021 19 C 10.730349 8.835955 8.881192 8.881433 9.192125 20 C 7.544409 5.242680 5.249832 4.912718 5.438196 21 C 8.531321 6.309968 6.508873 6.131033 6.725142 22 C 9.485419 7.381122 7.567849 7.321311 7.829424 23 C 9.563966 7.548621 7.585050 7.508322 7.869322 24 C 8.698330 6.686780 6.541418 6.558245 6.809049 25 C 7.652537 5.486613 5.287226 5.200080 5.508852 26 C 3.289623 2.527681 1.516853 2.516190 3.004269 27 C 4.022656 3.635846 2.525830 3.555055 3.567994 28 C 4.603172 4.771012 3.793503 4.696193 4.572109 29 C 4.614866 5.106157 4.334260 5.072569 5.081139 30 C 3.982042 4.384016 3.832055 4.406792 4.702413 31 C 3.266228 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702344 4.709076 5.898132 34 H 4.704613 2.636446 1.919520 2.479563 3.009416 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918828 5.584709 5.821982 4.936895 5.688617 37 H 8.707565 6.489474 6.815476 6.306813 7.009143 38 H 10.311735 8.253899 8.534810 8.253651 8.805300 39 H 9.001717 7.131018 6.870034 7.025361 7.144838 40 H 7.110043 4.979899 4.552439 4.566405 4.737563 41 H 4.531195 3.894718 2.722396 3.780377 3.654318 42 H 5.438250 6.153160 5.413612 6.115856 6.037391 43 H 4.437418 5.042185 4.676268 5.095383 5.453641 44 H 2.639258 1.086292 2.183255 2.663875 4.134557 45 H 3.272454 1.087350 2.157229 2.846452 4.213099 46 H 6.183633 4.175021 2.772079 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192008 5.722789 10.258273 6.734839 27 C 4.828129 7.187933 6.530314 10.534416 7.363126 28 C 6.071583 8.466923 7.874920 11.877297 8.739325 29 C 6.522917 8.911641 8.507866 12.898901 9.517925 30 C 5.829157 8.135071 7.910537 12.682326 9.047119 31 C 4.500093 6.782016 6.560214 11.426453 7.714711 32 H 7.059187 8.501295 7.732639 10.104562 8.038579 33 H 5.474150 7.182677 7.017644 11.440420 8.010786 34 H 2.470421 4.214247 3.203600 7.088305 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718492 2.721968 4.570563 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847978 7.102674 6.268744 9.801505 6.920582 42 H 7.580111 9.971403 9.579875 13.921221 10.586380 43 H 6.474587 8.684628 8.601608 13.555099 9.809003 44 H 3.044622 4.662555 4.599604 9.535424 5.744024 45 H 2.631746 3.929830 3.455187 7.854340 4.314521 46 H 2.745161 4.782411 4.140496 8.473141 5.014419 47 H 2.699095 4.526509 4.395808 9.382219 5.560873 48 H 3.427876 5.713619 5.374982 10.150565 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053890 8.999617 7.885102 6.674499 27 C 8.706682 9.619025 9.369456 8.139130 7.046839 28 C 10.083668 11.000511 10.733006 9.484337 8.412931 29 C 10.820411 11.834007 11.694287 10.505175 9.356475 30 C 10.279625 11.387077 11.407703 10.316562 9.085723 31 C 8.923635 10.050473 10.126517 9.085015 7.826033 32 H 8.965820 9.529499 9.243809 8.345764 7.704950 33 H 8.978211 10.028549 10.214745 9.380403 8.252650 34 H 5.149300 6.027672 5.844190 4.703433 3.517946 35 H 6.802466 8.064201 8.377845 7.511500 6.139669 36 H 2.909846 4.235144 5.267313 5.289039 4.294298 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286471 9.087153 8.705451 7.418706 6.423839 42 H 11.894973 12.899908 12.734423 11.525903 10.396917 43 H 10.990490 12.148153 12.253547 11.212368 9.951694 44 H 6.707956 7.877698 8.206656 7.445534 6.197703 45 H 5.310461 6.355983 6.568130 5.796690 4.630919 46 H 6.362754 7.338484 7.212646 6.061736 4.842029 47 H 6.749230 7.894680 8.044737 7.085124 5.784546 48 H 7.780712 8.868341 8.852764 7.736741 6.467197 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138742 5.137758 5.713035 6.259813 6.255375 33 H 3.393782 4.307327 4.736957 4.448344 3.557884 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234994 8.256612 9.528870 9.938509 9.113507 37 H 8.326241 9.154263 10.513618 11.135747 10.472762 38 H 10.034511 10.646475 12.028869 12.830304 12.335234 39 H 8.101109 8.172879 9.469772 10.584749 10.536180 40 H 5.845693 6.097748 7.445953 8.444778 8.270237 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360045 3.611746 4.716639 5.485267 5.324354 47 H 3.995959 4.611082 5.522628 5.913003 5.448146 48 H 2.664147 3.038889 3.795302 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717745 0.000000 33 H 2.931949 4.152748 0.000000 34 H 4.416209 5.388157 5.246165 0.000000 35 H 2.804243 7.004623 4.399275 3.488798 0.000000 36 H 7.763648 9.348708 8.016759 5.250619 5.199769 37 H 9.098685 9.414635 9.050776 5.696850 6.828816 38 H 10.984084 10.350815 10.832928 7.057680 8.936625 39 H 9.377389 8.350039 9.752884 4.963961 8.038072 40 H 7.067303 7.169701 7.724713 2.691084 5.585017 41 H 3.358320 5.064689 5.006601 3.154340 4.414026 42 H 3.376735 6.943409 5.222111 6.904326 5.947149 43 H 2.129379 6.934105 3.784997 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533709 2.451205 45 H 4.131000 4.682235 3.705230 2.395410 3.255556 46 H 4.353280 7.438484 6.391907 2.552960 3.054030 47 H 4.500954 8.579707 6.691635 3.837354 2.508586 48 H 3.199576 7.595327 5.774876 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844827 10.138301 7.348482 5.422751 42 H 10.993713 12.213751 13.900978 11.566765 9.466297 43 H 9.610304 11.099061 13.062632 11.485740 9.182453 44 H 5.522573 6.719434 8.685128 7.983140 5.777209 45 H 4.826456 5.503084 7.206566 6.318497 4.272254 46 H 5.800030 6.802178 8.358547 6.287327 3.970829 47 H 5.429681 6.936647 8.818352 7.499741 5.133069 48 H 6.718207 8.072418 9.857034 7.990525 5.625122 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371531 6.436934 6.187934 4.651629 4.331888 47 H 4.720233 6.816446 6.074746 4.766733 4.906390 48 H 3.315816 5.104016 4.705302 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6470010610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071490372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000018 -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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2001 60. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000151 0.000005684 0.000002216 2 9 0.000002952 0.000004257 0.000001969 3 9 -0.000002698 -0.000002436 -0.000001304 4 8 -0.000001084 -0.000001343 -0.000000630 5 7 0.000004601 -0.000001363 0.000000090 6 7 0.000004295 -0.000003616 -0.000000819 7 7 0.000007544 -0.000003020 -0.000000415 8 7 -0.000001453 0.000001287 0.000000238 9 7 -0.000003660 -0.000007455 -0.000003348 10 6 0.000006320 -0.000004585 -0.000001080 11 6 0.000006499 -0.000001208 0.000000575 12 6 0.000003295 0.000000702 0.000000621 13 6 0.000000146 0.000000891 0.000000240 14 6 -0.000001111 0.000003171 0.000001063 15 6 -0.000004053 0.000003383 0.000000780 16 6 -0.000000918 0.000003205 0.000001083 17 6 -0.000000252 0.000004067 0.000001577 18 6 -0.000001106 0.000001664 0.000000561 19 6 -0.000003048 -0.000005994 -0.000002505 20 6 -0.000001628 -0.000000253 -0.000000279 21 6 -0.000000857 -0.000000012 -0.000000166 22 6 -0.000001511 -0.000001827 -0.000000838 23 6 -0.000002743 -0.000003954 -0.000001895 24 6 -0.000003410 -0.000004212 -0.000002185 25 6 -0.000002999 -0.000002324 -0.000001278 26 6 0.000000104 0.000000876 0.000000268 27 6 -0.000001427 -0.000000795 -0.000000325 28 6 -0.000001308 -0.000000765 -0.000000482 29 6 -0.000000107 0.000001060 0.000000368 30 6 0.000001266 0.000002743 0.000001378 31 6 0.000001585 0.000002476 0.000001217 32 1 0.000006589 -0.000006694 -0.000001762 33 1 0.000006869 0.000000904 0.000001151 34 1 -0.000001321 -0.000001201 -0.000000622 35 1 -0.000000070 0.000004720 0.000001837 36 1 0.000000122 0.000004843 0.000001883 37 1 0.000000178 0.000001569 0.000000619 38 1 -0.000000766 -0.000001711 -0.000000747 39 1 -0.000004420 -0.000005872 -0.000002786 40 1 -0.000003521 -0.000002533 -0.000001403 41 1 -0.000002271 -0.000002271 -0.000001154 42 1 -0.000000171 0.000001057 0.000000349 43 1 0.000002423 0.000004163 0.000001876 44 1 0.000004146 0.000002345 0.000001436 45 1 0.000003117 0.000000073 0.000000367 46 1 -0.000005056 0.000001764 0.000000060 47 1 -0.000004998 0.000005048 0.000001341 48 1 -0.000004237 0.000003493 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007544 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000056 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= 5.18D-11 DEPred=-1.01D-11 R=-5.13D+00 Trust test=-5.13D+00 RLast= 8.82D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-5.39528041D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 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0.00000 0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93274 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 -0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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-0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13393 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000041 0.000004 NO Predicted change in Energy=-2.898095D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103220 6.706976 2 9 0 -1.697987 11.030843 3.033294 3 9 0 2.321158 9.169674 -0.074227 4 8 0 1.177311 8.315332 4.492356 5 7 0 1.079631 11.286683 4.980775 6 7 0 2.365420 11.070351 5.325568 7 7 0 2.158588 13.025055 4.211874 8 7 0 -0.480506 7.326300 6.511774 9 7 0 3.577040 4.014965 12.028569 10 6 0 2.968293 12.140107 4.844168 11 6 0 0.977264 12.448356 4.315539 12 6 0 0.046894 10.313822 5.240850 13 6 0 0.063477 9.133622 4.239508 14 6 0 -1.258128 8.319262 4.395884 15 6 0 -1.262488 7.089582 3.487102 16 6 0 -1.427895 7.895389 5.824328 17 6 0 -2.170512 7.374893 8.072306 18 6 0 -0.877196 7.027855 7.795481 19 6 0 2.820723 4.525120 11.313052 20 6 0 0.069104 6.385313 8.712487 21 6 0 -0.209345 6.270761 10.078598 22 6 0 0.686387 5.659844 10.934071 23 6 0 1.889805 5.153180 10.432545 24 6 0 2.181344 5.264795 9.070364 25 6 0 1.275686 5.875454 8.223202 26 6 0 0.192752 9.629657 2.811894 27 6 0 1.221338 9.171610 1.995019 28 6 0 1.317709 9.627933 0.693634 29 6 0 0.424063 10.533368 0.153372 30 6 0 -0.604309 11.000334 0.960164 31 6 0 -0.697952 10.542399 2.259028 32 1 0 4.028982 12.289466 4.960374 33 1 0 0.037511 12.824247 3.946725 34 1 0 0.991856 7.854089 5.328302 35 1 0 -2.085138 8.975075 4.125307 36 1 0 -2.727337 7.232273 8.982039 37 1 0 -1.127532 6.672575 10.482527 38 1 0 0.464526 5.577964 11.988015 39 1 0 3.110634 4.872232 8.683951 40 1 0 1.494865 5.956639 7.169156 41 1 0 1.937684 8.464737 2.381719 42 1 0 0.534554 10.864799 -0.868164 43 1 0 -1.328859 11.713542 0.596308 44 1 0 -0.907575 10.831541 5.209421 45 1 0 0.199103 9.921063 6.243298 46 1 0 -0.412061 6.452180 3.721678 47 1 0 -2.178012 6.518107 3.627620 48 1 0 -1.197657 7.387403 2.442128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626087 5.410559 0.000000 4 O 4.647040 4.215471 4.784554 0.000000 5 N 5.382578 3.401955 5.619267 3.012810 0.000000 6 N 6.201927 4.665550 5.724711 3.113836 1.348680 7 N 7.487679 4.498789 5.767239 4.819031 2.185702 8 N 2.551101 5.225488 7.390721 2.793670 4.523562 9 N 9.328374 12.568350 13.214610 9.002576 10.430069 10 C 7.364344 5.126782 5.782116 4.237958 2.077026 11 C 6.297008 3.287927 5.641440 4.141639 1.342573 12 C 3.966817 2.903796 5.893334 2.414964 1.442443 13 C 3.993442 2.856073 4.868955 1.405047 2.493535 14 C 2.844647 3.066398 5.789333 2.437352 3.822670 15 C 3.752989 3.991133 5.463732 2.909573 5.033114 16 C 1.731165 4.206411 7.104375 2.955943 4.301180 17 C 1.711870 6.243468 9.474298 4.990830 5.951730 18 C 2.538386 6.275033 8.760659 4.097466 5.467116 19 C 8.171588 11.458516 12.308191 7.974235 9.425916 20 C 3.975442 7.546973 9.488454 4.771017 6.242617 21 C 4.688200 8.631961 10.857577 6.108124 7.266962 22 C 6.059625 9.846581 11.669362 6.984864 8.201079 23 C 6.749036 10.107823 11.256577 6.767030 8.246092 24 C 6.283985 9.205582 9.944403 5.592139 7.362177 25 C 4.971894 7.896576 8.988449 4.458912 6.311353 26 C 5.204104 2.363733 3.615437 2.349629 2.869902 27 C 6.352215 3.613478 2.343370 2.640425 3.661743 28 C 7.503054 4.066520 1.344068 4.021557 4.603011 29 C 7.740920 3.611720 2.347430 4.930907 4.929612 30 C 6.833823 2.344126 3.602726 4.781191 4.368405 31 C 5.531201 1.355778 4.055055 3.669358 3.334917 32 H 8.283823 6.172192 6.164168 4.913737 3.115231 33 H 6.208959 2.657557 5.893979 4.682645 2.125882 34 H 4.138765 4.753323 5.717090 0.972596 3.451258 35 H 2.844880 2.359780 6.090106 3.348665 4.011374 36 H 2.442370 7.132760 10.547832 6.047854 6.851376 37 H 4.410476 8.649335 11.383058 6.625187 7.512046 38 H 6.753047 10.705017 12.721837 8.011626 9.059207 39 H 7.106783 9.642679 9.787592 5.758659 7.680083 40 H 4.915168 7.283351 7.966991 3.581834 5.776747 41 H 6.501279 4.497505 2.583729 2.248394 3.931251 42 H 8.764867 4.498131 2.587613 5.970602 5.889413 43 H 7.269887 2.557583 4.499278 5.745250 5.020615 44 H 3.696812 2.323791 6.411197 3.345480 2.051443 45 H 3.624905 3.890333 6.706625 2.569253 2.057720 46 H 4.223812 4.805375 5.409634 2.567368 5.213721 47 H 3.538362 4.576946 6.401328 3.903329 5.931491 48 H 4.648447 3.724843 4.678737 3.271843 5.180265 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850185 6.688061 0.000000 9 N 9.806972 12.012262 7.606816 0.000000 10 C 1.318931 1.355931 6.152061 10.862970 0.000000 11 C 2.201372 1.318656 5.760556 11.720570 2.082946 12 C 2.440303 3.587314 3.289177 9.910130 3.468032 13 C 3.198341 4.419672 2.953900 9.960685 4.224040 14 C 4.643587 5.818272 2.463262 10.008182 5.715107 15 C 5.691063 6.889042 3.133077 10.287417 6.726733 16 C 4.971759 6.463462 1.301534 8.865646 6.189088 17 C 6.463409 8.097430 2.300813 7.744384 7.715922 18 C 5.740801 7.617390 1.376349 6.843739 7.045080 19 C 8.882416 11.095677 6.465060 1.159412 9.992811 20 C 6.220439 8.289006 2.455742 5.377784 7.515772 21 C 7.228884 9.254514 3.729601 4.819514 8.482090 22 C 7.971702 10.079764 4.867795 3.501346 9.180840 23 C 7.830729 10.036702 5.070825 2.586424 9.011672 24 C 6.910995 9.155712 4.228668 3.501574 8.108633 25 C 6.047376 8.245426 2.849237 4.820629 7.316328 26 C 3.621415 4.165715 4.409970 11.310405 4.258653 27 C 4.000838 4.543338 5.167448 11.524428 4.470065 28 C 4.963173 4.962411 6.510134 12.848764 5.124683 29 C 5.550570 5.068384 7.178635 13.908672 5.572996 30 C 5.280241 4.722998 6.658395 13.740038 5.398894 31 C 4.366538 4.258757 5.336330 12.503075 4.762035 32 H 2.094528 2.144695 6.882974 10.891786 1.077439 33 H 3.224364 2.146997 6.088944 12.467875 3.140531 34 H 3.497288 5.417246 1.961381 8.143441 4.744537 35 H 5.063425 5.866775 3.314895 10.914417 6.005943 36 H 7.350972 8.954499 3.340553 7.705684 8.581900 37 H 7.624655 9.511765 4.075890 5.620154 8.857809 38 H 8.841261 10.899421 5.825717 3.483152 10.018239 39 H 7.088777 9.347427 4.861799 3.484094 8.221083 40 H 5.505155 7.690809 2.492030 5.632002 6.768444 41 H 3.954546 4.918818 4.919455 10.749404 4.542484 42 H 6.461938 5.754214 8.247109 14.916524 6.338788 43 H 6.035503 5.191789 7.413523 14.629850 6.057374 44 H 3.283750 3.899738 3.763671 10.633826 4.107080 45 H 2.618400 4.195358 2.695690 8.930947 3.814464 46 H 5.622665 7.074688 2.924621 9.531914 6.711131 47 H 6.651971 7.841417 3.442826 10.486291 7.718246 48 H 5.879953 6.795549 4.132803 11.228131 6.761148 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439222 1.547848 0.000000 14 C 4.696046 2.528897 1.560217 0.000000 15 C 5.866793 3.896901 2.549980 1.529058 0.000000 16 C 5.365701 2.892105 2.503811 1.499647 2.477763 17 C 7.054206 4.644496 4.772230 3.903890 4.682948 18 C 6.703048 4.263527 4.238404 3.656515 4.326013 19 C 10.730388 8.835998 8.881201 8.881428 9.192093 20 C 7.544429 5.242704 5.249836 4.912715 5.438178 21 C 8.531329 6.309977 6.508869 6.131031 6.725131 22 C 9.485435 7.381141 7.567849 7.321307 7.829407 23 C 9.564000 7.548659 7.585058 7.508318 7.869293 24 C 8.698375 6.686833 6.541434 6.558240 6.809012 25 C 7.652577 5.486663 5.287242 5.200075 5.508818 26 C 3.289601 2.527683 1.516853 2.516190 3.004265 27 C 4.022618 3.635848 2.525830 3.555053 3.567989 28 C 4.603139 4.771016 3.793503 4.696192 4.572102 29 C 4.614850 5.106161 4.334260 5.072567 5.081129 30 C 3.982045 4.384020 3.832055 4.406790 4.702404 31 C 3.266230 3.081932 2.546905 3.134053 3.707939 32 H 3.123147 4.454084 5.119007 6.635865 7.563662 33 H 1.077243 2.824372 3.702311 4.709067 5.898104 34 H 4.704592 2.636453 1.919522 2.479560 3.009411 35 H 4.634456 2.753587 2.157481 1.089609 2.153866 36 H 7.918827 5.584693 5.821973 4.936896 5.688627 37 H 8.707558 6.489464 6.815464 6.306811 7.009143 38 H 10.311745 8.253909 8.534806 8.253648 8.805287 39 H 9.001775 7.131084 6.870057 7.025355 7.144793 40 H 7.110094 4.979963 4.552465 4.566399 4.737518 41 H 4.531147 3.894719 2.722396 3.780375 3.654316 42 H 5.438236 6.153165 5.413612 6.115854 6.037381 43 H 4.437435 5.042189 4.676268 5.095381 5.453632 44 H 2.639268 1.086292 2.183255 2.663884 4.134562 45 H 3.272461 1.087350 2.157228 2.846441 4.213093 46 H 6.183609 4.175021 2.772078 2.157864 1.088362 47 H 6.752544 4.686168 3.498514 2.163464 1.088353 48 H 5.818349 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015044 2.496365 3.708430 1.398897 22 C 5.964673 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521176 4.938348 3.753449 2.446544 2.417684 25 C 4.140542 3.761298 2.479087 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258276 6.734839 27 C 4.828125 7.187925 6.530306 10.534403 7.363116 28 C 6.071580 8.466917 7.874913 11.877281 8.739314 29 C 6.522915 8.911638 8.507862 12.898895 9.517920 30 C 5.829157 8.135071 7.910538 12.682332 9.047122 31 C 4.500094 6.782015 6.560218 11.426464 7.714718 32 H 7.059167 8.501228 7.732591 10.104528 8.038533 33 H 5.474162 7.182705 7.017676 11.440479 8.010827 34 H 2.470413 4.214233 3.203590 7.088303 3.802826 35 H 2.117631 4.259891 4.326773 9.774112 5.691208 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825382 2.718496 2.721968 4.570564 2.155806 38 H 6.851478 5.050263 4.634625 2.667530 3.396653 39 H 6.157529 5.876046 4.619402 2.667716 3.397224 40 H 3.756307 4.032631 2.677025 4.580287 2.144395 41 H 4.847973 7.102663 6.268732 9.801483 6.920565 42 H 7.580109 9.971401 9.579870 13.921212 10.586374 43 H 6.474588 8.684630 8.601613 13.555111 9.809010 44 H 3.044640 4.662567 4.599636 9.535485 5.744068 45 H 2.631732 3.929800 3.455191 7.854394 4.314548 46 H 2.745161 4.782418 4.140486 8.473100 5.014397 47 H 2.699094 4.526519 4.395797 9.382176 5.560849 48 H 3.427876 5.713625 5.374975 10.150534 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053886 8.999619 7.885110 6.674507 27 C 8.706666 9.619009 9.369443 8.139123 7.046834 28 C 10.083652 11.000494 10.732991 9.484326 8.412923 29 C 10.820403 11.833999 11.694281 10.505172 9.356473 30 C 10.279625 11.387079 11.407709 10.316570 9.085731 31 C 8.923637 10.050478 10.126527 9.085029 7.826046 32 H 8.965737 9.529422 9.243771 8.345764 7.704949 33 H 8.978250 10.028595 10.214799 9.380459 8.252700 34 H 5.149284 6.027659 5.844187 4.703441 3.517955 35 H 6.802469 8.064204 8.377846 7.511500 6.139669 36 H 2.909850 4.235147 5.267313 5.289038 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286447 9.087128 8.705429 7.418690 6.423827 42 H 11.894964 12.899898 12.734415 11.525897 10.396912 43 H 10.990495 12.148161 12.253558 11.212380 9.951705 44 H 6.707989 7.877740 8.206713 7.445600 6.197766 45 H 5.310467 6.356004 6.568179 5.796759 4.630983 46 H 6.362738 7.338461 7.212609 6.061689 4.841986 47 H 6.749218 7.894659 8.044698 7.085072 5.784497 48 H 7.780702 8.868325 8.852736 7.736706 6.467166 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398450 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138795 5.137823 5.713128 6.259919 6.255472 33 H 3.393721 4.307245 4.736869 4.448266 3.557827 34 H 3.181747 3.591559 4.973213 5.854982 5.614911 35 H 2.709670 3.938215 4.876677 4.949811 4.038893 36 H 7.234988 8.256604 9.528864 9.938506 9.113507 37 H 8.326229 9.154243 10.513600 11.135736 10.472758 38 H 10.034504 10.646456 12.028849 12.830294 12.335234 39 H 8.101122 8.172876 9.469765 10.584748 10.536191 40 H 5.845707 6.097750 7.445950 8.444779 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898858 4.197622 5.176186 5.236965 4.263408 45 H 3.443761 4.433343 5.668861 6.124763 5.451771 46 H 3.360039 3.611736 4.716626 5.485253 5.324342 47 H 3.995956 4.611078 5.522622 5.912995 5.448139 48 H 2.664144 3.038887 3.795296 4.214911 3.949880 31 32 33 34 35 31 C 0.000000 32 H 5.717817 0.000000 33 H 2.931903 4.152748 0.000000 34 H 4.416209 5.388142 5.246141 0.000000 35 H 2.804244 7.004641 4.399279 3.488795 0.000000 36 H 7.763647 9.348628 8.016792 5.250604 5.199772 37 H 9.098682 9.414525 9.050807 5.696826 6.828819 38 H 10.984087 10.350717 10.832973 7.057663 8.936628 39 H 9.377407 8.350075 9.752945 4.963978 8.038072 40 H 7.067319 7.169740 7.724764 2.691112 5.585015 41 H 3.358320 5.064736 5.006519 3.154335 4.414027 42 H 3.376735 6.943527 5.222034 6.904324 5.947150 43 H 2.129379 6.934207 3.784960 6.532446 4.530451 44 H 2.971930 5.153365 2.541351 3.533721 2.451209 45 H 4.131002 4.682222 3.705244 2.395424 3.255540 46 H 4.353271 7.438490 6.391869 2.552953 3.054030 47 H 4.500949 8.579720 6.691619 3.837346 2.508587 48 H 3.199567 7.595363 5.774835 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263648 0.000000 38 H 4.686216 2.449350 0.000000 39 H 6.304010 4.943497 4.291478 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175916 8.844800 10.138273 7.348471 5.422748 42 H 10.993711 12.213741 13.900966 11.566761 9.466295 43 H 9.610307 11.099063 13.062638 11.485755 9.182465 44 H 5.522582 6.719451 8.685164 7.983215 5.777279 45 H 4.826421 5.503063 7.206576 6.318584 4.272338 46 H 5.800039 6.802173 8.358528 6.287270 3.970772 47 H 5.429696 6.936651 8.818338 7.499677 5.133006 48 H 6.718216 8.072417 9.857022 7.990482 5.625082 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657592 6.246430 4.715529 0.000000 45 H 4.478320 7.181647 6.118508 1.767090 0.000000 46 H 3.371523 6.436919 6.187922 4.651636 4.331886 47 H 4.720231 6.816437 6.074738 4.766741 4.906379 48 H 3.315819 5.104005 4.705288 4.427656 4.776951 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389094 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6464449230 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6065929136 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000027 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2169. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3327 2859. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 2169. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 2681 2541. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000040 0.000005702 0.000002185 2 9 0.000002823 0.000004338 0.000002053 3 9 -0.000002796 -0.000002396 -0.000001231 4 8 -0.000001059 -0.000001317 -0.000000659 5 7 0.000005016 -0.000001107 0.000000096 6 7 0.000004953 -0.000003841 -0.000000981 7 7 0.000007194 -0.000003082 -0.000000117 8 7 -0.000001509 0.000001235 0.000000430 9 7 -0.000003689 -0.000007399 -0.000003350 10 6 0.000006144 -0.000004962 -0.000000983 11 6 0.000006303 -0.000000637 0.000000222 12 6 0.000002964 0.000000422 0.000000602 13 6 0.000000408 0.000000598 0.000000421 14 6 -0.000001168 0.000003211 0.000001131 15 6 -0.000004050 0.000003395 0.000000859 16 6 -0.000000849 0.000003093 0.000001159 17 6 -0.000000258 0.000003963 0.000001441 18 6 -0.000001043 0.000001775 0.000000480 19 6 -0.000003146 -0.000005964 -0.000002617 20 6 -0.000001627 -0.000000228 -0.000000297 21 6 -0.000000881 -0.000000054 -0.000000138 22 6 -0.000001379 -0.000001877 -0.000000916 23 6 -0.000002703 -0.000003952 -0.000001940 24 6 -0.000003450 -0.000004204 -0.000002026 25 6 -0.000002874 -0.000002365 -0.000001239 26 6 0.000000230 0.000000843 0.000000455 27 6 -0.000001070 -0.000000931 -0.000000682 28 6 -0.000001414 -0.000000716 -0.000000381 29 6 -0.000000016 0.000000994 0.000000391 30 6 0.000001492 0.000002745 0.000001029 31 6 0.000001264 0.000002816 0.000001171 32 1 0.000006588 -0.000006691 -0.000001812 33 1 0.000006842 0.000000873 0.000001208 34 1 -0.000001329 -0.000001160 -0.000000610 35 1 -0.000000185 0.000004812 0.000001805 36 1 0.000000124 0.000004874 0.000001891 37 1 0.000000148 0.000001552 0.000000640 38 1 -0.000000797 -0.000001718 -0.000000731 39 1 -0.000004435 -0.000005825 -0.000002790 40 1 -0.000003501 -0.000002521 -0.000001382 41 1 -0.000002334 -0.000002249 -0.000001162 42 1 -0.000000202 0.000001050 0.000000430 43 1 0.000002421 0.000004156 0.000001928 44 1 0.000003956 0.000002349 0.000001352 45 1 0.000003150 0.000000080 0.000000461 46 1 -0.000005049 0.000001770 0.000000074 47 1 -0.000005000 0.000005036 0.000001327 48 1 -0.000004248 0.000003515 0.000000802 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007399 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000071 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= -1.18D-11 DEPred=-2.90D-11 R= 4.08D-01 Trust test= 4.08D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-9.35741870D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42977 0.57023 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 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 0.00000 2.05479 R21 2.94838 0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 -0.00000 0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93274 0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 -0.00000 0.00000 1.91361 A22 1.92781 0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 0.00000 1.90082 A25 1.93953 0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 0.00000 1.89859 A37 1.89717 0.00000 -0.00000 0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 -0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 0.00000 2.24840 A45 1.98930 -0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09200 0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 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0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 -0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-3.433838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103199 6.706966 2 9 0 -1.697974 11.030852 3.033311 3 9 0 2.321147 9.169679 -0.074236 4 8 0 1.177309 8.315311 4.492344 5 7 0 1.079642 11.286670 4.980771 6 7 0 2.365441 11.070326 5.325521 7 7 0 2.158582 13.025056 4.211878 8 7 0 -0.480507 7.326299 6.511774 9 7 0 3.577041 4.015000 12.028590 10 6 0 2.968303 12.140091 4.844128 11 6 0 0.977259 12.448358 4.315563 12 6 0 0.046910 10.313806 5.240854 13 6 0 0.063481 9.133611 4.239505 14 6 0 -1.258129 8.319260 4.395882 15 6 0 -1.262500 7.089583 3.487095 16 6 0 -1.427897 7.895382 5.824325 17 6 0 -2.170521 7.374873 8.072297 18 6 0 -0.877201 7.027847 7.795477 19 6 0 2.820724 4.525146 11.313069 20 6 0 0.069101 6.385313 8.712488 21 6 0 -0.209359 6.270748 10.078595 22 6 0 0.686374 5.659840 10.934074 23 6 0 1.889805 5.153197 10.432556 24 6 0 2.181354 5.264824 9.070378 25 6 0 1.275695 5.875474 8.223212 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221335 9.171606 1.995012 28 6 0 1.317705 9.627939 0.693631 29 6 0 0.424064 10.533385 0.153379 30 6 0 -0.604303 11.000352 0.960177 31 6 0 -0.697945 10.542408 2.259038 32 1 0 4.028996 12.289445 4.960306 33 1 0 0.037497 12.824260 3.946784 34 1 0 0.991857 7.854072 5.328292 35 1 0 -2.085135 8.975079 4.125309 36 1 0 -2.727349 7.232247 8.982027 37 1 0 -1.127556 6.672546 10.482519 38 1 0 0.464505 5.577950 11.988015 39 1 0 3.110653 4.872277 8.683971 40 1 0 1.494883 5.956668 7.169168 41 1 0 1.937677 8.464725 2.381705 42 1 0 0.534553 10.864823 -0.868155 43 1 0 -1.328848 11.713568 0.596330 44 1 0 -0.907559 10.831525 5.209439 45 1 0 0.199130 9.921042 6.243299 46 1 0 -0.412077 6.452174 3.721666 47 1 0 -2.178028 6.518115 3.627611 48 1 0 -1.197668 7.387408 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849533 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382596 3.401940 5.619260 3.012818 0.000000 6 N 6.201958 4.665526 5.724666 3.113832 1.348680 7 N 7.487690 4.498766 5.767247 4.819051 2.185702 8 N 2.551101 5.225480 7.390727 2.793671 4.523558 9 N 9.328374 12.568334 13.214628 9.002577 10.430050 10 C 7.364369 5.126754 5.782081 4.237966 2.077026 11 C 6.297013 3.287912 5.641464 4.141660 1.342573 12 C 3.966833 2.903794 5.893332 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752978 3.991135 5.463736 2.909571 5.033114 16 C 1.731166 4.206409 7.104378 2.955945 4.301183 17 C 1.711870 6.243466 9.474303 4.990837 5.951744 18 C 2.538386 6.275026 8.760666 4.097471 5.467119 19 C 8.171589 11.458501 12.308208 7.974237 9.425899 20 C 3.975442 7.546963 9.488464 4.771021 6.242613 21 C 4.688198 8.631952 10.857590 6.108133 7.266968 22 C 6.059624 9.846570 11.669377 6.984872 8.201079 23 C 6.749036 10.107809 11.256592 6.767033 8.246079 24 C 6.283986 9.205566 9.944416 5.592135 7.362153 25 C 4.971895 7.896562 8.988459 4.458908 6.311331 26 C 5.204108 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740921 3.611721 2.347430 4.930907 4.929598 30 C 6.833824 2.344127 3.602726 4.781191 4.368389 31 C 5.531204 1.355778 4.055056 3.669359 3.334902 32 H 8.283854 6.172160 6.164114 4.913741 3.115231 33 H 6.208951 2.657556 5.894033 4.682673 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451262 35 H 2.844880 2.359779 6.090105 3.348664 4.011370 36 H 2.442369 7.132758 10.547837 6.047862 6.851392 37 H 4.410474 8.649330 11.383072 6.625201 7.512064 38 H 6.753045 10.705007 12.721853 8.011636 9.059214 39 H 7.106785 9.642661 9.787604 5.758650 7.680048 40 H 4.915171 7.283337 7.966998 3.581820 5.776714 41 H 6.501282 4.497505 2.583729 2.248395 3.931251 42 H 8.764868 4.498131 2.587613 5.970603 5.889398 43 H 7.269888 2.557583 4.499277 5.745250 5.020597 44 H 3.696817 2.323794 6.411201 3.345480 2.051443 45 H 3.624935 3.890335 6.706620 2.569251 2.057721 46 H 4.223802 4.805378 5.409642 2.567366 5.213724 47 H 3.538346 4.576947 6.401331 3.903327 5.931490 48 H 4.648438 3.724848 4.678740 3.271839 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688060 0.000000 9 N 9.806974 12.012249 7.606817 0.000000 10 C 1.318931 1.355931 6.152067 10.862973 0.000000 11 C 2.201372 1.318656 5.760548 11.720546 2.082946 12 C 2.440303 3.587314 3.289165 9.910104 3.468032 13 C 3.198330 4.419678 2.953897 9.960680 4.224036 14 C 4.643582 5.818272 2.463264 10.008185 5.715103 15 C 5.691053 6.889046 3.133086 10.287437 6.726727 16 C 4.971769 6.463464 1.301534 8.865646 6.189096 17 C 6.463443 8.097440 2.300813 7.744383 7.715950 18 C 5.740823 7.617393 1.376349 6.843739 7.045098 19 C 8.882420 11.095666 6.465061 1.159412 9.992816 20 C 6.220456 8.289006 2.455742 5.377784 7.515787 21 C 7.228918 9.254523 3.729601 4.819513 8.482121 22 C 7.971731 10.079768 4.867796 3.501346 9.180866 23 C 7.830737 10.036694 5.070826 2.586424 9.011680 24 C 6.910983 9.155694 4.228669 3.501574 8.108624 25 C 6.047366 8.245411 2.849238 4.820629 7.316321 26 C 3.621384 4.165715 4.409970 11.310403 4.258630 27 C 4.000801 4.543347 5.167452 11.524436 4.470040 28 C 4.963128 4.962413 6.510138 12.848774 5.124647 29 C 5.550523 5.068372 7.178637 13.908676 5.572951 30 C 5.280199 4.722977 6.658394 13.740035 5.398850 31 C 4.366503 4.258741 5.336328 12.503068 4.762001 32 H 2.094528 2.144695 6.882985 10.891802 1.077439 33 H 3.224364 2.146997 6.088930 12.467840 3.140531 34 H 3.497289 5.417260 1.961384 8.143442 4.744546 35 H 5.063418 5.866766 3.314894 10.914416 6.005934 36 H 7.351013 8.954511 3.340553 7.705684 8.581934 37 H 7.624705 9.511784 4.075891 5.620154 8.857854 38 H 8.841299 10.899431 5.825718 3.483152 10.018275 39 H 7.088747 9.347399 4.861800 3.484095 8.221057 40 H 5.505125 7.690784 2.492031 5.632002 6.768419 41 H 3.954515 4.918836 4.919461 10.749417 4.542470 42 H 6.461889 5.754199 8.247111 14.916529 6.338739 43 H 6.035461 5.191759 7.413521 14.629842 6.057328 44 H 3.283753 3.899735 3.763650 10.633790 4.107080 45 H 2.618410 4.195357 2.695678 8.930914 3.814469 46 H 5.622658 7.074699 2.924632 9.531939 6.711131 47 H 6.651965 7.841418 3.442838 10.486317 7.718241 48 H 5.879933 6.795551 4.132810 11.228150 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054206 4.644502 4.772234 3.903890 4.682945 18 C 6.703042 4.263521 4.238404 3.656516 4.326017 19 C 10.730365 8.835973 8.881196 8.881431 9.192112 20 C 7.544417 5.242690 5.249834 4.912717 5.438188 21 C 8.531323 6.309971 6.508871 6.131032 6.725137 22 C 9.485425 7.381130 7.567849 7.321309 7.829417 23 C 9.563980 7.548637 7.585053 7.508320 7.869310 24 C 8.698349 6.686803 6.541425 6.558243 6.809033 25 C 7.652554 5.486635 5.287233 5.200078 5.508838 26 C 3.289613 2.527682 1.516853 2.516190 3.004268 27 C 4.022640 3.635847 2.525830 3.555054 3.567992 28 C 4.603158 4.771014 3.793503 4.696193 4.572106 29 C 4.614859 5.106159 4.334260 5.072569 5.081135 30 C 3.982044 4.384018 3.832055 4.406791 4.702409 31 C 3.266229 3.081930 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118999 6.635860 7.563653 33 H 1.077243 2.824373 3.702330 4.709072 5.898120 34 H 4.704604 2.636449 1.919521 2.479562 3.009414 35 H 4.634450 2.753588 2.157482 1.089609 2.153866 36 H 7.918827 5.584702 5.821978 4.936895 5.688621 37 H 8.707560 6.489469 6.815471 6.306812 7.009143 38 H 10.311738 8.253902 8.534808 8.253650 8.805295 39 H 9.001743 7.131046 6.870044 7.025359 7.144819 40 H 7.110066 4.979927 4.552450 4.566403 4.737543 41 H 4.531174 3.894719 2.722396 3.780376 3.654317 42 H 5.438244 6.153162 5.413612 6.115855 6.037387 43 H 4.437426 5.042187 4.676268 5.095382 5.453637 44 H 2.639262 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846447 4.213096 46 H 6.183623 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257325 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734839 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071582 8.466921 7.874917 11.877291 8.739320 29 C 6.522917 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682329 9.047120 31 C 4.500093 6.782015 6.560216 11.426458 7.714714 32 H 7.059179 8.501266 7.732618 10.104546 8.038558 33 H 5.474155 7.182689 7.017657 11.440445 8.010803 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847976 7.102669 6.268739 9.801496 6.920575 42 H 7.580110 9.971402 9.579873 13.921217 10.586377 43 H 6.474588 8.684629 8.601610 13.555104 9.809006 44 H 3.044630 4.662560 4.599618 9.535450 5.744042 45 H 2.631740 3.929817 3.455189 7.854363 4.314532 46 H 2.745161 4.782414 4.140492 8.473124 5.014410 47 H 2.699094 4.526513 4.395803 9.382201 5.560863 48 H 3.427876 5.713622 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015541 9.053888 8.999618 7.885106 6.674502 27 C 8.706675 9.619018 9.369451 8.139127 7.046837 28 C 10.083661 11.000503 10.733000 9.484333 8.412927 29 C 10.820408 11.834003 11.694285 10.505174 9.356474 30 C 10.279625 11.387077 11.407706 10.316566 9.085727 31 C 8.923635 10.050475 10.126521 9.085021 7.826039 32 H 8.965783 9.529464 9.243792 8.345764 7.704949 33 H 8.978227 10.028568 10.214767 9.380427 8.252671 34 H 5.149293 6.027667 5.844189 4.703437 3.517950 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705442 7.418699 6.423834 42 H 11.894969 12.899903 12.734420 11.525901 10.396915 43 H 10.990492 12.148156 12.253552 11.212373 9.951699 44 H 6.707970 7.877715 8.206680 7.445562 6.197730 45 H 5.310463 6.355991 6.568151 5.796720 4.630946 46 H 6.362747 7.338475 7.212630 6.061716 4.842011 47 H 6.749225 7.894671 8.044721 7.085101 5.784525 48 H 7.780708 8.868334 8.852752 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138765 5.137786 5.713075 6.259859 6.255417 33 H 3.393756 4.307292 4.736919 4.448310 3.557860 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938215 4.876676 4.949811 4.038893 36 H 7.234991 8.256609 9.528867 9.938508 9.113507 37 H 8.326235 9.154254 10.513610 11.135742 10.472760 38 H 10.034507 10.646467 12.028860 12.830299 12.335234 39 H 8.101115 8.172878 9.469770 10.584749 10.536185 40 H 5.845699 6.097749 7.445952 8.444779 8.270241 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236970 4.263413 45 H 3.443760 4.433339 5.668856 6.124760 5.451769 46 H 3.360043 3.611742 4.716633 5.485261 5.324349 47 H 3.995958 4.611080 5.522626 5.913000 5.448143 48 H 2.664146 3.038888 3.795300 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717776 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388150 5.246154 0.000000 35 H 2.804244 7.004631 4.399277 3.488797 0.000000 36 H 7.763647 9.348673 8.016773 5.250613 5.199770 37 H 9.098683 9.414586 9.050788 5.696839 6.828817 38 H 10.984085 10.350771 10.832946 7.057672 8.936626 39 H 9.377397 8.350055 9.752910 4.963968 8.038072 40 H 7.067310 7.169718 7.724736 2.691096 5.585016 41 H 3.358320 5.064710 5.006565 3.154338 4.414027 42 H 3.376735 6.943460 5.222078 6.904325 5.947149 43 H 2.129379 6.934149 3.784981 6.532446 4.530451 44 H 2.971934 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255549 46 H 4.353276 7.438487 6.391891 2.552957 3.054030 47 H 4.500952 8.579713 6.691628 3.837351 2.508586 48 H 3.199572 7.595342 5.774859 3.652639 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304012 4.943497 4.291478 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844815 10.138289 7.348478 5.422750 42 H 10.993712 12.213747 13.900972 11.566764 9.466297 43 H 9.610305 11.099062 13.062634 11.485747 9.182459 44 H 5.522577 6.719441 8.685142 7.983173 5.777239 45 H 4.826441 5.503074 7.206569 6.318535 4.272291 46 H 5.800034 6.802176 8.358539 6.287303 3.970804 47 H 5.429688 6.936649 8.818346 7.499714 5.133042 48 H 6.718211 8.072418 9.857029 7.990507 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371528 6.436928 6.187928 4.651632 4.331887 47 H 4.720233 6.816442 6.074743 4.766736 4.906385 48 H 3.315817 5.104012 4.705296 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704136 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 3134.6467550608 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069030436 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000016 -0.000009 0.000009 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2917. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2004 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000100 0.000005689 0.000002218 2 9 0.000002898 0.000004291 0.000002009 3 9 -0.000002733 -0.000002424 -0.000001271 4 8 -0.000001061 -0.000001353 -0.000000658 5 7 0.000004658 -0.000001363 0.000000116 6 7 0.000004594 -0.000003700 -0.000000850 7 7 0.000007535 -0.000003142 -0.000000244 8 7 -0.000001469 0.000001260 0.000000314 9 7 -0.000003621 -0.000007473 -0.000003302 10 6 0.000006210 -0.000004582 -0.000001139 11 6 0.000006452 -0.000000923 0.000000430 12 6 0.000003126 0.000000587 0.000000597 13 6 0.000000249 0.000000826 0.000000348 14 6 -0.000001127 0.000003164 0.000001071 15 6 -0.000004040 0.000003382 0.000000812 16 6 -0.000000877 0.000003167 0.000001111 17 6 -0.000000238 0.000004023 0.000001528 18 6 -0.000001121 0.000001720 0.000000527 19 6 -0.000003278 -0.000005848 -0.000002734 20 6 -0.000001627 -0.000000240 -0.000000304 21 6 -0.000000845 -0.000000046 -0.000000109 22 6 -0.000001345 -0.000001896 -0.000000897 23 6 -0.000002685 -0.000003986 -0.000001833 24 6 -0.000003442 -0.000004225 -0.000002016 25 6 -0.000002923 -0.000002358 -0.000001258 26 6 0.000000112 0.000000881 0.000000361 27 6 -0.000001264 -0.000000857 -0.000000488 28 6 -0.000001394 -0.000000698 -0.000000480 29 6 -0.000000062 0.000001014 0.000000404 30 6 0.000001388 0.000002720 0.000001234 31 6 0.000001473 0.000002609 0.000001173 32 1 0.000006559 -0.000006712 -0.000001779 33 1 0.000006825 0.000000893 0.000001166 34 1 -0.000001328 -0.000001185 -0.000000612 35 1 -0.000000121 0.000004763 0.000001824 36 1 0.000000126 0.000004856 0.000001878 37 1 0.000000153 0.000001572 0.000000627 38 1 -0.000000785 -0.000001703 -0.000000774 39 1 -0.000004442 -0.000005845 -0.000002796 40 1 -0.000003515 -0.000002526 -0.000001405 41 1 -0.000002284 -0.000002275 -0.000001146 42 1 -0.000000186 0.000001050 0.000000397 43 1 0.000002418 0.000004162 0.000001899 44 1 0.000004104 0.000002337 0.000001403 45 1 0.000003135 0.000000076 0.000000409 46 1 -0.000005061 0.000001772 0.000000064 47 1 -0.000005001 0.000005043 0.000001336 48 1 -0.000004241 0.000003503 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007535 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000016 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= 4.55D-13 DEPred=-3.43D-11 R=-1.32D-02 Trust test=-1.32D-02 RLast= 8.46D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-2.36262816D-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= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000706 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.983372D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103205 6.706968 2 9 0 -1.697978 11.030849 3.033306 3 9 0 2.321151 9.169679 -0.074233 4 8 0 1.177310 8.315316 4.492347 5 7 0 1.079638 11.286674 4.980772 6 7 0 2.365435 11.070333 5.325532 7 7 0 2.158581 13.025057 4.211877 8 7 0 -0.480506 7.326298 6.511773 9 7 0 3.577040 4.014989 12.028584 10 6 0 2.968299 12.140096 4.844137 11 6 0 0.977259 12.448358 4.315557 12 6 0 0.046905 10.313810 5.240853 13 6 0 0.063480 9.133614 4.239506 14 6 0 -1.258129 8.319260 4.395882 15 6 0 -1.262496 7.089582 3.487097 16 6 0 -1.427896 7.895383 5.824325 17 6 0 -2.170518 7.374879 8.072300 18 6 0 -0.877199 7.027849 7.795478 19 6 0 2.820723 4.525138 11.313064 20 6 0 0.069102 6.385313 8.712488 21 6 0 -0.209354 6.270754 10.078597 22 6 0 0.686379 5.659844 10.934074 23 6 0 1.889804 5.153192 10.432553 24 6 0 2.181350 5.264813 9.070374 25 6 0 1.275691 5.875466 8.223209 26 6 0 0.192754 9.629655 2.811895 27 6 0 1.221337 9.171608 1.995014 28 6 0 1.317707 9.627938 0.693632 29 6 0 0.424064 10.533381 0.153378 30 6 0 -0.604304 11.000348 0.960174 31 6 0 -0.697947 10.542405 2.259036 32 1 0 4.028991 12.289452 4.960322 33 1 0 0.037498 12.824257 3.946770 34 1 0 0.991857 7.854076 5.328295 35 1 0 -2.085136 8.975077 4.125308 36 1 0 -2.727345 7.232255 8.982031 37 1 0 -1.127547 6.672559 10.482522 38 1 0 0.464513 5.577959 11.988016 39 1 0 3.110645 4.872259 8.683965 40 1 0 1.494875 5.956655 7.169164 41 1 0 1.937679 8.464729 2.381709 42 1 0 0.534554 10.864818 -0.868157 43 1 0 -1.328851 11.713561 0.596324 44 1 0 -0.907564 10.831528 5.209435 45 1 0 0.199123 9.921047 6.243299 46 1 0 -0.412072 6.452175 3.721670 47 1 0 -2.178022 6.518112 3.627613 48 1 0 -1.197663 7.387406 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849531 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382590 3.401943 5.619261 3.012817 0.000000 6 N 6.201949 4.665531 5.724676 3.113833 1.348680 7 N 7.487685 4.498771 5.767245 4.819047 2.185702 8 N 2.551101 5.225482 7.390725 2.793670 4.523559 9 N 9.328374 12.568338 13.214624 9.002577 10.430056 10 C 7.364361 5.126760 5.782089 4.237964 2.077026 11 C 6.297010 3.287915 5.641458 4.141656 1.342573 12 C 3.966827 2.903795 5.893333 2.414964 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493535 14 C 2.844646 3.066398 5.789334 2.437352 3.822669 15 C 3.752982 3.991135 5.463735 2.909571 5.033114 16 C 1.731166 4.206409 7.104377 2.955945 4.301182 17 C 1.711870 6.243466 9.474302 4.990835 5.951739 18 C 2.538386 6.275027 8.760664 4.097469 5.467118 19 C 8.171588 11.458504 12.308204 7.974236 9.425904 20 C 3.975442 7.546965 9.488461 4.771020 6.242614 21 C 4.688199 8.631953 10.857586 6.108130 7.266964 22 C 6.059624 9.846572 11.669372 6.984869 8.201078 23 C 6.749036 10.107813 11.256588 6.767032 8.246083 24 C 6.283986 9.205571 9.944414 5.592137 7.362162 25 C 4.971895 7.896567 8.988458 4.458910 6.311339 26 C 5.204107 2.363733 3.615437 2.349629 2.869896 27 C 6.352217 3.613478 2.343370 2.640425 3.661739 28 C 7.503055 4.066520 1.344068 4.021558 4.603004 29 C 7.740921 3.611721 2.347430 4.930907 4.929601 30 C 6.833823 2.344127 3.602726 4.781191 4.368392 31 C 5.531202 1.355778 4.055056 3.669359 3.334905 32 H 8.283845 6.172167 6.164126 4.913740 3.115231 33 H 6.208951 2.657556 5.894021 4.682667 2.125882 34 H 4.138771 4.753322 5.717092 0.972596 3.451261 35 H 2.844880 2.359780 6.090105 3.348665 4.011371 36 H 2.442369 7.132758 10.547836 6.047860 6.851387 37 H 4.410475 8.649329 11.383067 6.625196 7.512055 38 H 6.753046 10.705008 12.721848 8.011632 9.059209 39 H 7.106784 9.642667 9.787602 5.758654 7.680062 40 H 4.915170 7.283342 7.966998 3.581826 5.776728 41 H 6.501281 4.497505 2.583729 2.248395 3.931251 42 H 8.764868 4.498131 2.587613 5.970602 5.889401 43 H 7.269887 2.557583 4.499277 5.745250 5.020601 44 H 3.696814 2.323794 6.411201 3.345480 2.051443 45 H 3.624926 3.890334 6.706621 2.569251 2.057721 46 H 4.223805 4.805377 5.409641 2.567367 5.213723 47 H 3.538352 4.576947 6.401331 3.903327 5.931490 48 H 4.648441 3.724847 4.678739 3.271839 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688061 0.000000 9 N 9.806975 12.012254 7.606816 0.000000 10 C 1.318931 1.355931 6.152066 10.862974 0.000000 11 C 2.201372 1.318656 5.760550 11.720553 2.082946 12 C 2.440303 3.587315 3.289168 9.910111 3.468032 13 C 3.198332 4.419676 2.953898 9.960681 4.224037 14 C 4.643584 5.818272 2.463263 10.008184 5.715104 15 C 5.691055 6.889045 3.133083 10.287431 6.726729 16 C 4.971767 6.463464 1.301534 8.865646 6.189094 17 C 6.463434 8.097436 2.300813 7.744383 7.715942 18 C 5.740818 7.617392 1.376349 6.843739 7.045093 19 C 8.882421 11.095670 6.465061 1.159412 9.992816 20 C 6.220452 8.289006 2.455742 5.377784 7.515784 21 C 7.228908 9.254518 3.729601 4.819513 8.482111 22 C 7.971722 10.079765 4.867796 3.501346 9.180858 23 C 7.830736 10.036697 5.070826 2.586424 9.011679 24 C 6.910990 9.155703 4.228669 3.501574 8.108631 25 C 6.047373 8.245418 2.849237 4.820629 7.316327 26 C 3.621391 4.165715 4.409970 11.310404 4.258635 27 C 4.000809 4.543345 5.167451 11.524434 4.470045 28 C 4.963138 4.962412 6.510138 12.848772 5.124655 29 C 5.550534 5.068374 7.178637 13.908675 5.572961 30 C 5.280209 4.722982 6.658395 13.740036 5.398860 31 C 4.366511 4.258744 5.336329 12.503070 4.762008 32 H 2.094528 2.144695 6.882984 10.891801 1.077439 33 H 3.224364 2.146997 6.088934 12.467849 3.140531 34 H 3.497289 5.417257 1.961383 8.143442 4.744544 35 H 5.063420 5.866768 3.314894 10.914416 6.005936 36 H 7.351002 8.954506 3.340553 7.705684 8.581924 37 H 7.624689 9.511774 4.075890 5.620154 8.857838 38 H 8.841287 10.899425 5.825717 3.483152 10.018263 39 H 7.088761 9.347412 4.861800 3.484094 8.221071 40 H 5.505139 7.690797 2.492031 5.632002 6.768432 41 H 3.954522 4.918832 4.919459 10.749414 4.542473 42 H 6.461900 5.754202 8.247111 14.916528 6.338750 43 H 6.035470 5.191765 7.413521 14.629844 6.057338 44 H 3.283753 3.899736 3.763655 10.633799 4.107080 45 H 2.618408 4.195357 2.695681 8.930923 3.814468 46 H 5.622659 7.074697 2.924629 9.531932 6.711131 47 H 6.651966 7.841418 3.442834 10.486310 7.718242 48 H 5.879938 6.795551 4.132808 11.228144 6.761137 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439230 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529058 0.000000 16 C 5.365700 2.892104 2.503812 1.499648 2.477763 17 C 7.054204 4.644499 4.772233 3.903890 4.682946 18 C 6.703043 4.263522 4.238403 3.656515 4.326016 19 C 10.730372 8.835980 8.881197 8.881430 9.192106 20 C 7.544420 5.242693 5.249834 4.912716 5.438186 21 C 8.531322 6.309971 6.508870 6.131032 6.725136 22 C 9.485426 7.381131 7.567848 7.321309 7.829415 23 C 9.563986 7.548642 7.585054 7.508320 7.869305 24 C 8.698359 6.686812 6.541428 6.558242 6.809026 25 C 7.652563 5.486644 5.287237 5.200077 5.508832 26 C 3.289610 2.527682 1.516853 2.516190 3.004267 27 C 4.022635 3.635847 2.525830 3.555054 3.567992 28 C 4.603153 4.771014 3.793503 4.696193 4.572105 29 C 4.614857 5.106160 4.334260 5.072568 5.081134 30 C 3.982044 4.384018 3.832055 4.406791 4.702408 31 C 3.266229 3.081930 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.119000 6.635861 7.563655 33 H 1.077243 2.824373 3.702325 4.709071 5.898117 34 H 4.704602 2.636450 1.919521 2.479561 3.009413 35 H 4.634451 2.753588 2.157482 1.089609 2.153866 36 H 7.918825 5.584698 5.821976 4.936895 5.688623 37 H 8.707555 6.489464 6.815467 6.306811 7.009144 38 H 10.311737 8.253901 8.534806 8.253649 8.805293 39 H 9.001756 7.131059 6.870050 7.025358 7.144811 40 H 7.110078 4.979940 4.552456 4.566402 4.737535 41 H 4.531168 3.894719 2.722396 3.780376 3.654317 42 H 5.438242 6.153163 5.413612 6.115855 6.037386 43 H 4.437428 5.042187 4.676268 5.095382 5.453636 44 H 2.639264 1.086292 2.183255 2.663880 4.134560 45 H 3.272458 1.087350 2.157229 2.846446 4.213096 46 H 6.183620 4.175021 2.772078 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818357 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140542 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734838 27 C 4.828127 7.187928 6.530309 10.534409 7.363120 28 C 6.071581 8.466920 7.874916 11.877288 8.739319 29 C 6.522916 8.911640 8.507864 12.898898 9.517922 30 C 5.829157 8.135071 7.910537 12.682330 9.047121 31 C 4.500093 6.782015 6.560216 11.426459 7.714715 32 H 7.059176 8.501255 7.732611 10.104544 8.038553 33 H 5.474156 7.182691 7.017661 11.440454 8.010809 34 H 2.470417 4.214239 3.203594 7.088304 3.802829 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825382 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050262 4.634624 2.667530 3.396653 39 H 6.157530 5.876047 4.619403 2.667716 3.397224 40 H 3.756308 4.032632 2.677025 4.580286 2.144395 41 H 4.847975 7.102667 6.268737 9.801492 6.920572 42 H 7.580110 9.971402 9.579872 13.921216 10.586376 43 H 6.474588 8.684628 8.601610 13.555106 9.809007 44 H 3.044632 4.662560 4.599621 9.535459 5.744048 45 H 2.631738 3.929811 3.455189 7.854371 4.314536 46 H 2.745161 4.782415 4.140490 8.473117 5.014406 47 H 2.699094 4.526516 4.395802 9.382194 5.560860 48 H 3.427876 5.713623 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999618 7.885108 6.674504 27 C 8.706671 9.619015 9.369449 8.139127 7.046837 28 C 10.083658 11.000500 10.732997 9.484332 8.412927 29 C 10.820406 11.834001 11.694284 10.505174 9.356475 30 C 10.279624 11.387077 11.407706 10.316568 9.085729 31 C 8.923635 10.050475 10.126522 9.085024 7.826042 32 H 8.965769 9.529453 9.243789 8.345769 7.704954 33 H 8.978230 10.028573 10.214776 9.380437 8.252681 34 H 5.149290 6.027664 5.844188 4.703439 3.517952 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909849 4.235146 5.267313 5.289038 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286456 9.087138 8.705438 7.418698 6.423833 42 H 11.894966 12.899901 12.734418 11.525901 10.396915 43 H 10.990491 12.148157 12.253553 11.212376 9.951701 44 H 6.707972 7.877720 8.206688 7.445573 6.197741 45 H 5.310462 6.355993 6.568158 5.796732 4.630958 46 H 6.362745 7.338471 7.212624 6.061708 4.842003 47 H 6.749225 7.894669 8.044714 7.085092 5.784516 48 H 7.780706 8.868332 8.852747 7.736720 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783549 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138772 5.137794 5.713087 6.259872 6.255429 33 H 3.393748 4.307281 4.736908 4.448300 3.557852 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709670 3.938215 4.876676 4.949811 4.038893 36 H 7.234990 8.256608 9.528866 9.938507 9.113507 37 H 8.326232 9.154250 10.513606 11.135739 10.472758 38 H 10.034505 10.646463 12.028856 12.830296 12.335232 39 H 8.101119 8.172879 9.469770 10.584751 10.536189 40 H 5.845703 6.097751 7.445954 8.444780 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898861 4.197625 5.176189 5.236968 4.263412 45 H 3.443760 4.433340 5.668857 6.124760 5.451769 46 H 3.360042 3.611741 4.716632 5.485260 5.324348 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038888 3.795299 4.214916 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717785 0.000000 33 H 2.931923 4.152748 0.000000 34 H 4.416209 5.388149 5.246152 0.000000 35 H 2.804244 7.004633 4.399277 3.488797 0.000000 36 H 7.763647 9.348660 8.016775 5.250610 5.199771 37 H 9.098681 9.414566 9.050788 5.696834 6.828817 38 H 10.984084 10.350754 10.832950 7.057669 8.936626 39 H 9.377401 8.350068 9.752924 4.963973 8.038073 40 H 7.067315 7.169731 7.724748 2.691103 5.585017 41 H 3.358320 5.064715 5.006555 3.154338 4.414027 42 H 3.376735 6.943474 5.222068 6.904325 5.947150 43 H 2.129379 6.934162 3.784976 6.532446 4.530451 44 H 2.971933 5.153366 2.541345 3.533716 2.451207 45 H 4.131001 4.682228 3.705238 2.395418 3.255547 46 H 4.353275 7.438488 6.391886 2.552956 3.054030 47 H 4.500951 8.579714 6.691626 3.837350 2.508586 48 H 3.199571 7.595347 5.774853 3.652638 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175921 8.844810 10.138284 7.348478 5.422752 42 H 10.993711 12.213743 13.900969 11.566764 9.466298 43 H 9.610305 11.099060 13.062634 11.485751 9.182462 44 H 5.522576 6.719439 8.685145 7.983186 5.777252 45 H 4.826434 5.503067 7.206568 6.318550 4.272307 46 H 5.800035 6.802176 8.358536 6.287292 3.970794 47 H 5.429691 6.936652 8.818346 7.499702 5.133030 48 H 6.718213 8.072418 9.857027 7.990499 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657594 6.246433 4.715533 0.000000 45 H 4.478316 7.181644 6.118507 1.767090 0.000000 46 H 3.371527 6.436926 6.187927 4.651633 4.331887 47 H 4.720232 6.816441 6.074742 4.766737 4.906384 48 H 3.315818 5.104011 4.705295 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467139598 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068619437 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 0.000003 -0.000003 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 758. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2401 53. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3095 1485. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000100 0.000005682 0.000002203 2 9 0.000002880 0.000004302 0.000002026 3 9 -0.000002761 -0.000002415 -0.000001254 4 8 -0.000001065 -0.000001335 -0.000000659 5 7 0.000004817 -0.000001210 0.000000105 6 7 0.000004696 -0.000003768 -0.000000927 7 7 0.000007370 -0.000003093 -0.000000233 8 7 -0.000001454 0.000001276 0.000000318 9 7 -0.000003610 -0.000007465 -0.000003286 10 6 0.000006194 -0.000004760 -0.000001047 11 6 0.000006368 -0.000000849 0.000000377 12 6 0.000003104 0.000000551 0.000000604 13 6 0.000000278 0.000000734 0.000000363 14 6 -0.000001138 0.000003176 0.000001090 15 6 -0.000004045 0.000003385 0.000000819 16 6 -0.000000893 0.000003164 0.000001118 17 6 -0.000000269 0.000004018 0.000001504 18 6 -0.000001100 0.000001721 0.000000525 19 6 -0.000003353 -0.000005809 -0.000002808 20 6 -0.000001629 -0.000000240 -0.000000304 21 6 -0.000000873 -0.000000052 -0.000000081 22 6 -0.000001297 -0.000001928 -0.000000926 23 6 -0.000002621 -0.000004016 -0.000001827 24 6 -0.000003450 -0.000004219 -0.000001937 25 6 -0.000002873 -0.000002372 -0.000001258 26 6 0.000000178 0.000000843 0.000000376 27 6 -0.000001225 -0.000000877 -0.000000532 28 6 -0.000001364 -0.000000735 -0.000000444 29 6 -0.000000054 0.000001015 0.000000398 30 6 0.000001393 0.000002750 0.000001175 31 6 0.000001400 0.000002670 0.000001179 32 1 0.000006596 -0.000006704 -0.000001787 33 1 0.000006852 0.000000889 0.000001198 34 1 -0.000001330 -0.000001177 -0.000000613 35 1 -0.000000129 0.000004773 0.000001818 36 1 0.000000119 0.000004854 0.000001891 37 1 0.000000143 0.000001559 0.000000621 38 1 -0.000000805 -0.000001707 -0.000000769 39 1 -0.000004454 -0.000005819 -0.000002800 40 1 -0.000003514 -0.000002512 -0.000001409 41 1 -0.000002310 -0.000002262 -0.000001154 42 1 -0.000000188 0.000001056 0.000000393 43 1 0.000002424 0.000004162 0.000001909 44 1 0.000004058 0.000002349 0.000001393 45 1 0.000003135 0.000000073 0.000000423 46 1 -0.000005054 0.000001769 0.000000067 47 1 -0.000005002 0.000005044 0.000001336 48 1 -0.000004243 0.000003509 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002795 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 0.000000031 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 Trust test= 0.00D+00 RLast= 2.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-2.27488930D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002947 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 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-0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000029 0.000004 NO Predicted change in Energy=-1.290391D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103177 6.706956 2 9 0 -1.697963 11.030862 3.033326 3 9 0 2.321135 9.169679 -0.074246 4 8 0 1.177307 8.315293 4.492334 5 7 0 1.079655 11.286658 4.980767 6 7 0 2.365461 11.070303 5.325484 7 7 0 2.158584 13.025053 4.211879 8 7 0 -0.480507 7.326300 6.511774 9 7 0 3.577045 4.015033 12.028608 10 6 0 2.968316 12.140074 4.844095 11 6 0 0.977261 12.448358 4.315581 12 6 0 0.046924 10.313794 5.240857 13 6 0 0.063484 9.133603 4.239503 14 6 0 -1.258131 8.319260 4.395881 15 6 0 -1.262512 7.089586 3.487089 16 6 0 -1.427899 7.895377 5.824322 17 6 0 -2.170530 7.374852 8.072289 18 6 0 -0.877205 7.027839 7.795475 19 6 0 2.820726 4.525172 11.313083 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209376 6.270728 10.078592 22 6 0 0.686359 5.659828 10.934075 23 6 0 1.889805 5.153214 10.432566 24 6 0 2.181368 5.264859 9.070393 25 6 0 1.275706 5.875501 8.223222 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221330 9.171602 1.995006 28 6 0 1.317699 9.627942 0.693627 29 6 0 0.424062 10.533397 0.153384 30 6 0 -0.604299 11.000367 0.960189 31 6 0 -0.697940 10.542416 2.259047 32 1 0 4.029012 12.289421 4.960251 33 1 0 0.037493 12.824270 3.946830 34 1 0 0.991857 7.854058 5.328284 35 1 0 -2.085134 8.975085 4.125313 36 1 0 -2.727361 7.232220 8.982016 37 1 0 -1.127585 6.672504 10.482510 38 1 0 0.464479 5.577924 11.988012 39 1 0 3.110679 4.872334 8.683992 40 1 0 1.494906 5.956709 7.169181 41 1 0 1.937668 8.464714 2.381692 42 1 0 0.534550 10.864841 -0.868148 43 1 0 -1.328840 11.713590 0.596348 44 1 0 -0.907544 10.831514 5.209453 45 1 0 0.199154 9.921026 6.243299 46 1 0 -0.412093 6.452171 3.721656 47 1 0 -2.178043 6.518123 3.627606 48 1 0 -1.197681 7.387415 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849538 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382615 3.401929 5.619255 3.012825 0.000000 6 N 6.201988 4.665507 5.724633 3.113828 1.348680 7 N 7.487706 4.498749 5.767252 4.819066 2.185702 8 N 2.551101 5.225474 7.390731 2.793671 4.523553 9 N 9.328374 12.568320 13.214642 9.002578 10.430032 10 C 7.364395 5.126733 5.782056 4.237971 2.077026 11 C 6.297024 3.287902 5.641481 4.141676 1.342573 12 C 3.966851 2.903793 5.893331 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752967 3.991137 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301186 17 C 1.711870 6.243466 9.474307 4.990844 5.951759 18 C 2.538386 6.275021 8.760672 4.097475 5.467122 19 C 8.171588 11.458487 12.308221 7.974238 9.425882 20 C 3.975443 7.546955 9.488472 4.771024 6.242609 21 C 4.688197 8.631949 10.857602 6.108144 7.266979 22 C 6.059623 9.846564 11.669391 6.984881 8.201083 23 C 6.749036 10.107798 11.256604 6.767035 8.246065 24 C 6.283988 9.205551 9.944424 5.592129 7.362124 25 C 4.971897 7.896548 8.988465 4.458901 6.311305 26 C 5.204113 2.363733 3.615437 2.349629 2.869889 27 C 6.352221 3.613478 2.343370 2.640425 3.661734 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740923 3.611721 2.347430 4.930907 4.929587 30 C 6.833827 2.344127 3.602726 4.781191 4.368376 31 C 5.531208 1.355778 4.055056 3.669359 3.334891 32 H 8.283883 6.172136 6.164073 4.913742 3.115231 33 H 6.208953 2.657557 5.894074 4.682694 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132759 10.547841 6.047870 6.851411 37 H 4.410473 8.649333 11.383086 6.625217 7.512091 38 H 6.753044 10.705003 12.721869 8.011649 9.059226 39 H 7.106786 9.642642 9.787610 5.758637 7.680006 40 H 4.915174 7.283319 7.966999 3.581802 5.776673 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970603 5.889387 43 H 7.269890 2.557584 4.499277 5.745250 5.020583 44 H 3.696829 2.323797 6.411205 3.345480 2.051442 45 H 3.624963 3.890336 6.706616 2.569249 2.057723 46 H 4.223791 4.805379 5.409645 2.567364 5.213726 47 H 3.538328 4.576948 6.401333 3.903326 5.931490 48 H 4.648428 3.724851 4.678741 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688057 0.000000 9 N 9.806969 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152069 10.862968 0.000000 11 C 2.201372 1.318656 5.760541 11.720522 2.082946 12 C 2.440303 3.587315 3.289154 9.910081 3.468032 13 C 3.198321 4.419682 2.953894 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715100 15 C 5.691045 6.889048 3.133095 10.287455 6.726723 16 C 4.971778 6.463467 1.301534 8.865647 6.189103 17 C 6.463475 8.097454 2.300813 7.744383 7.715977 18 C 5.740841 7.617398 1.376349 6.843739 7.045113 19 C 8.882418 11.095652 6.465062 1.159412 9.992814 20 C 6.220468 8.289005 2.455742 5.377784 7.515798 21 C 7.228951 9.254537 3.729603 4.819513 8.482152 22 C 7.971757 10.079776 4.867797 3.501345 9.180891 23 C 7.830739 10.036684 5.070827 2.586423 9.011682 24 C 6.910963 9.155669 4.228670 3.501574 8.108604 25 C 6.047348 8.245388 2.849238 4.820629 7.316303 26 C 3.621361 4.165715 4.409969 11.310401 4.258614 27 C 4.000773 4.543353 5.167454 11.524442 4.470021 28 C 4.963095 4.962413 6.510141 12.848782 5.124620 29 C 5.550488 5.068363 7.178638 13.908678 5.572918 30 C 5.280167 4.722961 6.658393 13.740031 5.398818 31 C 4.366478 4.258729 5.336325 12.503061 4.761976 32 H 2.094528 2.144695 6.882991 10.891807 1.077439 33 H 3.224364 2.146997 6.088919 12.467808 3.140531 34 H 3.497289 5.417269 1.961386 8.143442 4.744551 35 H 5.063413 5.866761 3.314893 10.914415 6.005927 36 H 7.351050 8.954528 3.340553 7.705683 8.581967 37 H 7.624757 9.511813 4.075893 5.620153 8.857903 38 H 8.841337 10.899448 5.825719 3.483151 10.018311 39 H 7.088706 9.347358 4.861800 3.484095 8.221017 40 H 5.505082 7.690747 2.492031 5.632001 6.768380 41 H 3.954492 4.918849 4.919465 10.749428 4.542459 42 H 6.461852 5.754188 8.247113 14.916534 6.338703 43 H 6.035430 5.191737 7.413518 14.629835 6.057293 44 H 3.283755 3.899732 3.763633 10.633759 4.107080 45 H 2.618417 4.195357 2.695667 8.930885 3.814473 46 H 5.622651 7.074706 2.924643 9.531963 6.711130 47 H 6.651959 7.841418 3.442848 10.486341 7.718237 48 H 5.879919 6.795552 4.132817 11.228169 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365699 2.892106 2.503813 1.499648 2.477763 17 C 7.054212 4.644512 4.772239 3.903889 4.682940 18 C 6.703039 4.263518 4.238404 3.656516 4.326021 19 C 10.730344 8.835952 8.881191 8.881434 9.192129 20 C 7.544408 5.242680 5.249832 4.912718 5.438198 21 C 8.531326 6.309972 6.508876 6.131034 6.725142 22 C 9.485421 7.381125 7.567851 7.321312 7.829425 23 C 9.563962 7.548618 7.585049 7.508323 7.869325 24 C 8.698319 6.686773 6.541415 6.558245 6.809054 25 C 7.652527 5.486606 5.287223 5.200080 5.508857 26 C 3.289623 2.527681 1.516853 2.516190 3.004269 27 C 4.022656 3.635846 2.525830 3.555054 3.567993 28 C 4.603172 4.771012 3.793503 4.696193 4.572108 29 C 4.614866 5.106157 4.334260 5.072569 5.081138 30 C 3.982043 4.384016 3.832055 4.406792 4.702412 31 C 3.266228 3.081928 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118992 6.635856 7.563645 33 H 1.077243 2.824373 3.702344 4.709077 5.898133 34 H 4.704612 2.636445 1.919520 2.479564 3.009418 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918834 5.584714 5.821984 4.936894 5.688615 37 H 8.707576 6.489483 6.815481 6.306814 7.009142 38 H 10.311741 8.253903 8.534814 8.253652 8.805300 39 H 9.001702 7.131007 6.870029 7.025361 7.144845 40 H 7.110028 4.979887 4.552432 4.566405 4.737570 41 H 4.531195 3.894719 2.722396 3.780376 3.654317 42 H 5.438250 6.153160 5.413612 6.115856 6.037390 43 H 4.437419 5.042185 4.676268 5.095383 5.453641 44 H 2.639258 1.086292 2.183255 2.663876 4.134557 45 H 3.272454 1.087350 2.157229 2.846452 4.213100 46 H 6.183632 4.175021 2.772078 2.157864 1.088362 47 H 6.752551 4.686169 3.498514 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722789 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071583 8.466924 7.874921 11.877298 8.739325 29 C 6.522917 8.911642 8.507866 12.898901 9.517925 30 C 5.829157 8.135073 7.910537 12.682325 9.047119 31 C 4.500093 6.782017 6.560214 11.426452 7.714711 32 H 7.059187 8.501299 7.732639 10.104553 8.038577 33 H 5.474151 7.182682 7.017646 11.440415 8.010785 34 H 2.470421 4.214249 3.203601 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847978 7.102674 6.268745 9.801506 6.920582 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474587 8.684629 8.601608 13.555098 9.809002 44 H 3.044624 4.662560 4.599606 9.535421 5.744023 45 H 2.631747 3.929835 3.455188 7.854336 4.314520 46 H 2.745161 4.782410 4.140498 8.473146 5.014422 47 H 2.699094 4.526505 4.395807 9.382223 5.560874 48 H 3.427876 5.713617 5.374982 10.150569 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015546 9.053892 8.999617 7.885100 6.674496 27 C 8.706684 9.619028 9.369456 8.139128 7.046837 28 C 10.083671 11.000513 10.733006 9.484335 8.412929 29 C 10.820414 11.834009 11.694287 10.505173 9.356473 30 C 10.279627 11.387079 11.407703 10.316559 9.085721 31 C 8.923637 10.050475 10.126516 9.085012 7.826030 32 H 8.965825 9.529501 9.243803 8.345749 7.704936 33 H 8.978216 10.028551 10.214741 9.380394 8.252641 34 H 5.149303 6.027675 5.844190 4.703431 3.517943 35 H 6.802466 8.064201 8.377844 7.511500 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087156 8.705452 7.418704 6.423837 42 H 11.894975 12.899910 12.734423 11.525901 10.396915 43 H 10.990492 12.148155 12.253546 11.212365 9.951691 44 H 6.707960 7.877700 8.206654 7.445528 6.197697 45 H 5.310465 6.355985 6.568127 5.796682 4.630910 46 H 6.362755 7.338487 7.212651 6.061743 4.842035 47 H 6.749228 7.894679 8.044740 7.085130 5.784552 48 H 7.780712 8.868343 8.852767 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138743 5.137758 5.713036 6.259814 6.255376 33 H 3.393783 4.307327 4.736957 4.448344 3.557885 34 H 3.181748 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234995 8.256613 9.528871 9.938510 9.113509 37 H 8.326245 9.154267 10.513622 11.135751 10.472766 38 H 10.034514 10.646479 12.028872 12.830307 12.335237 39 H 8.101105 8.172875 9.469769 10.584745 10.536176 40 H 5.845687 6.097743 7.445949 8.444773 8.270232 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400984 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360044 3.611744 4.716636 5.485265 5.324353 47 H 3.995959 4.611081 5.522627 5.913002 5.448146 48 H 2.664147 3.038889 3.795301 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717745 0.000000 33 H 2.931950 4.152748 0.000000 34 H 4.416209 5.388155 5.246164 0.000000 35 H 2.804243 7.004623 4.399276 3.488799 0.000000 36 H 7.763649 9.348714 8.016766 5.250621 5.199769 37 H 9.098689 9.414648 9.050787 5.696854 6.828816 38 H 10.984087 10.350822 10.832934 7.057683 8.936625 39 H 9.377384 8.350016 9.752870 4.963956 8.038072 40 H 7.067297 7.169680 7.724700 2.691076 5.585017 41 H 3.358320 5.064689 5.006601 3.154340 4.414026 42 H 3.376735 6.943410 5.222111 6.904326 5.947149 43 H 2.129379 6.934106 3.784998 6.532446 4.530451 44 H 2.971937 5.153367 2.541336 3.533708 2.451206 45 H 4.131000 4.682235 3.705230 2.395410 3.255555 46 H 4.353278 7.438483 6.391907 2.552962 3.054030 47 H 4.500954 8.579707 6.691636 3.837355 2.508586 48 H 3.199575 7.595327 5.774877 3.652642 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844831 10.138305 7.348479 5.422746 42 H 10.993713 12.213756 13.900981 11.566762 9.466293 43 H 9.610305 11.099066 13.062634 11.485735 9.182449 44 H 5.522579 6.719443 8.685132 7.983131 5.777199 45 H 4.826462 5.503094 7.206571 6.318485 4.272240 46 H 5.800028 6.802178 8.358548 6.287335 3.970838 47 H 5.429677 6.936642 8.818350 7.499750 5.133079 48 H 6.718205 8.072418 9.857035 7.990532 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371529 6.436932 6.187932 4.651630 4.331888 47 H 4.720232 6.816445 6.074746 4.766734 4.906390 48 H 3.315816 5.104015 4.705301 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 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 3134.6469706102 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071185881 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000012 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1829. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.48D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000150 0.000005680 0.000002223 2 9 0.000002902 0.000004292 0.000002009 3 9 -0.000002769 -0.000002406 -0.000001251 4 8 -0.000001076 -0.000001343 -0.000000618 5 7 0.000004704 -0.000001274 0.000000027 6 7 0.000004585 -0.000003671 -0.000000757 7 7 0.000007360 -0.000003095 -0.000000390 8 7 -0.000001393 0.000001262 0.000000283 9 7 -0.000003630 -0.000007474 -0.000003314 10 6 0.000006222 -0.000004739 -0.000001063 11 6 0.000006481 -0.000000887 0.000000484 12 6 0.000003173 0.000000592 0.000000609 13 6 0.000000216 0.000000797 0.000000327 14 6 -0.000001126 0.000003138 0.000001075 15 6 -0.000004036 0.000003391 0.000000800 16 6 -0.000000968 0.000003215 0.000001092 17 6 -0.000000266 0.000004083 0.000001561 18 6 -0.000001122 0.000001663 0.000000527 19 6 -0.000003203 -0.000005892 -0.000002656 20 6 -0.000001632 -0.000000249 -0.000000273 21 6 -0.000000885 -0.000000010 -0.000000133 22 6 -0.000001417 -0.000001864 -0.000000878 23 6 -0.000002649 -0.000004004 -0.000001851 24 6 -0.000003445 -0.000004217 -0.000002086 25 6 -0.000002927 -0.000002360 -0.000001269 26 6 0.000000191 0.000000811 0.000000313 27 6 -0.000001303 -0.000000842 -0.000000467 28 6 -0.000001297 -0.000000781 -0.000000480 29 6 -0.000000086 0.000001035 0.000000403 30 6 0.000001320 0.000002762 0.000001244 31 6 0.000001446 0.000002607 0.000001175 32 1 0.000006596 -0.000006701 -0.000001769 33 1 0.000006874 0.000000877 0.000001179 34 1 -0.000001343 -0.000001172 -0.000000641 35 1 -0.000000090 0.000004751 0.000001821 36 1 0.000000126 0.000004836 0.000001888 37 1 0.000000173 0.000001576 0.000000613 38 1 -0.000000785 -0.000001704 -0.000000749 39 1 -0.000004444 -0.000005852 -0.000002793 40 1 -0.000003530 -0.000002526 -0.000001411 41 1 -0.000002300 -0.000002256 -0.000001145 42 1 -0.000000176 0.000001057 0.000000367 43 1 0.000002425 0.000004159 0.000001897 44 1 0.000004108 0.000002357 0.000001426 45 1 0.000003137 0.000000057 0.000000409 46 1 -0.000005056 0.000001765 0.000000062 47 1 -0.000005004 0.000005054 0.000001343 48 1 -0.000004234 0.000003502 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000024 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= 2.18D-11 DEPred=-1.29D-11 R=-1.69D+00 Trust test=-1.69D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-1.54028840D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00002 -0.00002 -1.34748 D15 2.79714 -0.00000 0.00000 -0.00002 -0.00002 2.79712 D16 0.75016 -0.00000 0.00000 -0.00002 -0.00002 0.75014 D17 1.70792 -0.00000 0.00000 -0.00002 -0.00002 1.70790 D18 -0.43067 -0.00000 0.00000 -0.00002 -0.00002 -0.43069 D19 -2.47765 -0.00000 0.00000 -0.00002 -0.00002 -2.47767 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 -0.00000 -0.00000 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 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0.00000 0.00000 0.00000 0.00218 D84 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 0.00000 0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 -0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 0.00000 0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000120 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-8.513463D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103202 6.706967 2 9 0 -1.697974 11.030852 3.033311 3 9 0 2.321148 9.169678 -0.074236 4 8 0 1.177310 8.315312 4.492345 5 7 0 1.079641 11.286672 4.980770 6 7 0 2.365440 11.070329 5.325520 7 7 0 2.158578 13.025058 4.211875 8 7 0 -0.480506 7.326298 6.511774 9 7 0 3.577039 4.014994 12.028589 10 6 0 2.968300 12.140095 4.844125 11 6 0 0.977256 12.448360 4.315562 12 6 0 0.046910 10.313807 5.240854 13 6 0 0.063482 9.133612 4.239506 14 6 0 -1.258128 8.319260 4.395882 15 6 0 -1.262498 7.089582 3.487096 16 6 0 -1.427896 7.895383 5.824325 17 6 0 -2.170520 7.374876 8.072298 18 6 0 -0.877200 7.027847 7.795478 19 6 0 2.820722 4.525142 11.313068 20 6 0 0.069101 6.385312 8.712489 21 6 0 -0.209358 6.270749 10.078596 22 6 0 0.686375 5.659840 10.934074 23 6 0 1.889804 5.153195 10.432555 24 6 0 2.181352 5.264819 9.070377 25 6 0 1.275693 5.875471 8.223211 26 6 0 0.192755 9.629655 2.811895 27 6 0 1.221336 9.171606 1.995013 28 6 0 1.317706 9.627939 0.693631 29 6 0 0.424064 10.533384 0.153379 30 6 0 -0.604302 11.000351 0.960177 31 6 0 -0.697945 10.542407 2.259038 32 1 0 4.028994 12.289450 4.960302 33 1 0 0.037493 12.824260 3.946784 34 1 0 0.991857 7.854072 5.328293 35 1 0 -2.085135 8.975078 4.125309 36 1 0 -2.727347 7.232251 8.982029 37 1 0 -1.127554 6.672549 10.482520 38 1 0 0.464506 5.577952 11.988015 39 1 0 3.110650 4.872270 8.683970 40 1 0 1.494880 5.956663 7.169167 41 1 0 1.937678 8.464726 2.381706 42 1 0 0.534554 10.864822 -0.868155 43 1 0 -1.328848 11.713567 0.596329 44 1 0 -0.907560 10.831525 5.209440 45 1 0 0.199131 9.921043 6.243299 46 1 0 -0.412075 6.452174 3.721669 47 1 0 -2.178025 6.518114 3.627612 48 1 0 -1.197664 7.387407 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382593 3.401939 5.619260 3.012819 0.000000 6 N 6.201957 4.665524 5.724666 3.113833 1.348680 7 N 7.487688 4.498763 5.767246 4.819052 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523560 9 N 9.328373 12.568335 13.214628 9.002577 10.430055 10 C 7.364367 5.126752 5.782080 4.237966 2.077026 11 C 6.297010 3.287910 5.641464 4.141661 1.342573 12 C 3.966830 2.903794 5.893333 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752980 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301183 17 C 1.711870 6.243465 9.474303 4.990837 5.951743 18 C 2.538386 6.275026 8.760666 4.097471 5.467120 19 C 8.171588 11.458501 12.308207 7.974237 9.425903 20 C 3.975442 7.546963 9.488463 4.771021 6.242615 21 C 4.688198 8.631952 10.857589 6.108133 7.266969 22 C 6.059624 9.846571 11.669376 6.984871 8.201081 23 C 6.749036 10.107810 11.256592 6.767033 8.246082 24 C 6.283986 9.205568 9.944416 5.592136 7.362158 25 C 4.971895 7.896564 8.988459 4.458909 6.311336 26 C 5.204107 2.363733 3.615437 2.349629 2.869894 27 C 6.352218 3.613478 2.343370 2.640425 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740921 3.611721 2.347430 4.930907 4.929597 30 C 6.833823 2.344127 3.602726 4.781191 4.368388 31 C 5.531203 1.355778 4.055056 3.669359 3.334901 32 H 8.283852 6.172157 6.164112 4.913741 3.115231 33 H 6.208947 2.657554 5.894035 4.682674 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011370 36 H 2.442369 7.132757 10.547836 6.047862 6.851391 37 H 4.410474 8.649330 11.383071 6.625200 7.512063 38 H 6.753045 10.705007 12.721852 8.011636 9.059214 39 H 7.106784 9.642663 9.787604 5.758651 7.680055 40 H 4.915171 7.283338 7.966999 3.581822 5.776721 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970602 5.889397 43 H 7.269887 2.557583 4.499277 5.745250 5.020596 44 H 3.696814 2.323795 6.411203 3.345480 2.051443 45 H 3.624933 3.890335 6.706620 2.569250 2.057722 46 H 4.223803 4.805379 5.409642 2.567366 5.213724 47 H 3.538349 4.576947 6.401330 3.903327 5.931490 48 H 4.648439 3.724849 4.678738 3.271838 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688061 0.000000 9 N 9.806980 12.012256 7.606816 0.000000 10 C 1.318931 1.355931 6.152069 10.862980 0.000000 11 C 2.201372 1.318656 5.760550 11.720551 2.082946 12 C 2.440303 3.587314 3.289166 9.910106 3.468032 13 C 3.198330 4.419677 2.953897 9.960680 4.224035 14 C 4.643583 5.818272 2.463263 10.008185 5.715103 15 C 5.691053 6.889045 3.133085 10.287434 6.726727 16 C 4.971770 6.463464 1.301534 8.865646 6.189097 17 C 6.463443 8.097439 2.300813 7.744383 7.715950 18 C 5.740825 7.617395 1.376349 6.843739 7.045100 19 C 8.882426 11.095672 6.465061 1.159412 9.992823 20 C 6.220459 8.289009 2.455742 5.377784 7.515791 21 C 7.228920 9.254525 3.729601 4.819513 8.482123 22 C 7.971733 10.079771 4.867796 3.501345 9.180870 23 C 7.830742 10.036700 5.070826 2.586423 9.011686 24 C 6.910991 9.155702 4.228669 3.501574 8.108632 25 C 6.047373 8.245417 2.849238 4.820629 7.316328 26 C 3.621383 4.165714 4.409970 11.310404 4.258629 27 C 4.000800 4.543346 5.167452 11.524436 4.470039 28 C 4.963127 4.962412 6.510138 12.848774 5.124645 29 C 5.550522 5.068370 7.178637 13.908676 5.572949 30 C 5.280198 4.722974 6.658394 13.740035 5.398848 31 C 4.366502 4.258739 5.336328 12.503069 4.761999 32 H 2.094528 2.144695 6.882988 10.891811 1.077439 33 H 3.224364 2.146997 6.088931 12.467844 3.140531 34 H 3.497291 5.417261 1.961384 8.143442 4.744548 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351013 8.954510 3.340553 7.705683 8.581933 37 H 7.624705 9.511784 4.075891 5.620153 8.857854 38 H 8.841301 10.899433 5.825718 3.483151 10.018277 39 H 7.088756 9.347408 4.861800 3.484094 8.221068 40 H 5.505133 7.690792 2.492031 5.632002 6.768428 41 H 3.954516 4.918836 4.919460 10.749417 4.542470 42 H 6.461887 5.754197 8.247111 14.916529 6.338737 43 H 6.035459 5.191756 7.413521 14.629843 6.057325 44 H 3.283753 3.899735 3.763650 10.633791 4.107080 45 H 2.618410 4.195357 2.695679 8.930916 3.814469 46 H 5.622658 7.074699 2.924630 9.531935 6.711131 47 H 6.651965 7.841417 3.442837 10.486314 7.718241 48 H 5.879933 6.795550 4.132809 11.228147 6.761133 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866800 3.896901 2.549980 1.529058 0.000000 16 C 5.365699 2.892104 2.503812 1.499648 2.477763 17 C 7.054205 4.644501 4.772234 3.903890 4.682945 18 C 6.703043 4.263521 4.238404 3.656515 4.326017 19 C 10.730370 8.835975 8.881196 8.881431 9.192109 20 C 7.544419 5.242691 5.249834 4.912716 5.438187 21 C 8.531324 6.309971 6.508871 6.131032 6.725137 22 C 9.485427 7.381130 7.567849 7.321309 7.829416 23 C 9.563984 7.548639 7.585054 7.508320 7.869308 24 C 8.698355 6.686806 6.541426 6.558242 6.809030 25 C 7.652559 5.486638 5.287235 5.200077 5.508835 26 C 3.289613 2.527682 1.516853 2.516190 3.004267 27 C 4.022640 3.635847 2.525830 3.555054 3.567992 28 C 4.603158 4.771014 3.793503 4.696192 4.572105 29 C 4.614859 5.106159 4.334260 5.072568 5.081135 30 C 3.982042 4.384018 3.832055 4.406791 4.702409 31 C 3.266228 3.081930 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702330 4.709072 5.898120 34 H 4.704606 2.636450 1.919521 2.479561 3.009413 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918825 5.584700 5.821978 4.936895 5.688622 37 H 8.707559 6.489468 6.815470 6.306812 7.009143 38 H 10.311739 8.253902 8.534808 8.253649 8.805294 39 H 9.001750 7.131050 6.870046 7.025359 7.144816 40 H 7.110072 4.979931 4.552452 4.566402 4.737540 41 H 4.531175 3.894719 2.722396 3.780376 3.654316 42 H 5.438244 6.153162 5.413612 6.115855 6.037387 43 H 4.437424 5.042187 4.676268 5.095382 5.453638 44 H 2.639263 1.086292 2.183255 2.663879 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183623 4.175021 2.772078 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818358 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258275 6.734839 27 C 4.828127 7.187929 6.530310 10.534411 7.363122 28 C 6.071581 8.466920 7.874917 11.877290 8.739320 29 C 6.522916 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135071 7.910537 12.682329 9.047121 31 C 4.500093 6.782015 6.560216 11.426458 7.714714 32 H 7.059179 8.501266 7.732620 10.104554 8.038563 33 H 5.474154 7.182686 7.017657 11.440449 8.010805 34 H 2.470417 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825382 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157530 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847975 7.102668 6.268739 9.801495 6.920574 42 H 7.580110 9.971402 9.579873 13.921217 10.586377 43 H 6.474587 8.684628 8.601610 13.555105 9.809006 44 H 3.044629 4.662558 4.599617 9.535451 5.744043 45 H 2.631741 3.929816 3.455189 7.854365 4.314534 46 H 2.745161 4.782414 4.140491 8.473120 5.014408 47 H 2.699095 4.526515 4.395803 9.382198 5.560862 48 H 3.427876 5.713622 5.374978 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015540 9.053888 8.999619 7.885107 6.674503 27 C 8.706674 9.619018 9.369451 8.139128 7.046837 28 C 10.083661 11.000503 10.732999 9.484333 8.412928 29 C 10.820407 11.834003 11.694285 10.505175 9.356475 30 C 10.279625 11.387077 11.407706 10.316567 9.085728 31 C 8.923635 10.050475 10.126522 9.085022 7.826040 32 H 8.965786 9.529469 9.243799 8.345773 7.704957 33 H 8.978227 10.028569 10.214771 9.380431 8.252675 34 H 5.149292 6.027666 5.844189 4.703438 3.517951 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235145 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087142 8.705441 7.418700 6.423834 42 H 11.894968 12.899903 12.734420 11.525901 10.396915 43 H 10.990492 12.148156 12.253552 11.212374 9.951700 44 H 6.707969 7.877715 8.206681 7.445565 6.197732 45 H 5.310463 6.355992 6.568153 5.796723 4.630950 46 H 6.362746 7.338472 7.212627 6.061713 4.842007 47 H 6.749225 7.894670 8.044718 7.085098 5.784522 48 H 7.780707 8.868333 8.852750 7.736723 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138764 5.137785 5.713073 6.259856 6.255414 33 H 3.393757 4.307293 4.736920 4.448311 3.557859 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234991 8.256609 9.528867 9.938507 9.113507 37 H 8.326234 9.154253 10.513609 11.135741 10.472759 38 H 10.034507 10.646466 12.028859 12.830298 12.335233 39 H 8.101116 8.172879 9.469770 10.584750 10.536187 40 H 5.845701 6.097750 7.445953 8.444780 8.270243 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263414 45 H 3.443760 4.433339 5.668856 6.124759 5.451769 46 H 3.360043 3.611742 4.716634 5.485261 5.324350 47 H 3.995958 4.611080 5.522625 5.912999 5.448143 48 H 2.664145 3.038887 3.795299 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717773 0.000000 33 H 2.931929 4.152748 0.000000 34 H 4.416209 5.388152 5.246155 0.000000 35 H 2.804243 7.004630 4.399276 3.488797 0.000000 36 H 7.763647 9.348673 8.016770 5.250612 5.199770 37 H 9.098682 9.414587 9.050787 5.696838 6.828817 38 H 10.984084 10.350774 10.832947 7.057672 8.936626 39 H 9.377398 8.350066 9.752916 4.963970 8.038072 40 H 7.067312 7.169728 7.724741 2.691099 5.585016 41 H 3.358320 5.064709 5.006567 3.154338 4.414026 42 H 3.376735 6.943456 5.222078 6.904325 5.947149 43 H 2.129379 6.934145 3.784980 6.532446 4.530451 44 H 2.971935 5.153366 2.541343 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255550 46 H 4.353276 7.438487 6.391891 2.552956 3.054030 47 H 4.500952 8.579712 6.691627 3.837350 2.508586 48 H 3.199573 7.595341 5.774858 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844814 10.138288 7.348478 5.422751 42 H 10.993711 12.213746 13.900972 11.566764 9.466298 43 H 9.610304 11.099061 13.062634 11.485748 9.182460 44 H 5.522574 6.719438 8.685142 7.983176 5.777242 45 H 4.826440 5.503072 7.206569 6.318539 4.272295 46 H 5.800034 6.802175 8.358537 6.287298 3.970800 47 H 5.429689 6.936650 8.818346 7.499710 5.133038 48 H 6.718212 8.072418 9.857028 7.990503 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371528 6.436928 6.187929 4.651632 4.331887 47 H 4.720232 6.816442 6.074743 4.766736 4.906386 48 H 3.315816 5.104012 4.705297 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6467813564 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069293372 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000012 0.000010 -0.000011 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 3306 642. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1332. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000004 0.000005701 0.000002225 2 9 0.000002841 0.000004314 0.000002058 3 9 -0.000002811 -0.000002397 -0.000001215 4 8 -0.000001034 -0.000001329 -0.000000676 5 7 0.000004795 -0.000001275 0.000000207 6 7 0.000004827 -0.000003775 -0.000000986 7 7 0.000007361 -0.000003117 -0.000000155 8 7 -0.000001460 0.000001219 0.000000482 9 7 -0.000003695 -0.000007400 -0.000003366 10 6 0.000006119 -0.000004769 -0.000001054 11 6 0.000006482 -0.000000724 0.000000253 12 6 0.000003072 0.000000517 0.000000615 13 6 0.000000298 0.000000647 0.000000422 14 6 -0.000001124 0.000003204 0.000001046 15 6 -0.000004053 0.000003378 0.000000827 16 6 -0.000000841 0.000003120 0.000001184 17 6 -0.000000214 0.000003977 0.000001481 18 6 -0.000001046 0.000001767 0.000000408 19 6 -0.000003004 -0.000006055 -0.000002471 20 6 -0.000001646 -0.000000231 -0.000000299 21 6 -0.000000895 -0.000000029 -0.000000193 22 6 -0.000001510 -0.000001839 -0.000000859 23 6 -0.000002720 -0.000003944 -0.000001947 24 6 -0.000003421 -0.000004181 -0.000002163 25 6 -0.000002966 -0.000002317 -0.000001264 26 6 0.000000189 0.000000826 0.000000442 27 6 -0.000001119 -0.000000916 -0.000000644 28 6 -0.000001382 -0.000000696 -0.000000492 29 6 -0.000000046 0.000000987 0.000000452 30 6 0.000001467 0.000002734 0.000001087 31 6 0.000001306 0.000002788 0.000001105 32 1 0.000006569 -0.000006710 -0.000001798 33 1 0.000006805 0.000000897 0.000001195 34 1 -0.000001346 -0.000001187 -0.000000592 35 1 -0.000000159 0.000004806 0.000001805 36 1 0.000000124 0.000004863 0.000001868 37 1 0.000000165 0.000001535 0.000000631 38 1 -0.000000788 -0.000001733 -0.000000719 39 1 -0.000004406 -0.000005835 -0.000002784 40 1 -0.000003503 -0.000002516 -0.000001372 41 1 -0.000002315 -0.000002271 -0.000001136 42 1 -0.000000194 0.000001048 0.000000422 43 1 0.000002431 0.000004153 0.000001925 44 1 0.000003999 0.000002365 0.000001377 45 1 0.000003139 0.000000065 0.000000441 46 1 -0.000005044 0.000001768 0.000000076 47 1 -0.000005007 0.000005046 0.000001339 48 1 -0.000004245 0.000003521 0.000000811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007400 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000235 RMS 0.000000056 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -1.64D-11 DEPred=-8.51D-12 R= 1.92D+00 Trust test= 1.92D+00 RLast= 7.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-6.11918860D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004754 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000243 0.000006 NO RMS Displacement 0.000048 0.000004 NO Predicted change in Energy=-3.205754D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902598 8.103155 6.706948 2 9 0 -1.697952 11.030873 3.033340 3 9 0 2.321121 9.169677 -0.074256 4 8 0 1.177305 8.315278 4.492324 5 7 0 1.079668 11.286647 4.980763 6 7 0 2.365481 11.070281 5.325451 7 7 0 2.158590 13.025048 4.211878 8 7 0 -0.480508 7.326302 6.511775 9 7 0 3.577049 4.015065 12.028626 10 6 0 2.968330 12.140056 4.844065 11 6 0 0.977267 12.448357 4.315595 12 6 0 0.046938 10.313784 5.240860 13 6 0 0.063486 9.133597 4.239502 14 6 0 -1.258133 8.319261 4.395881 15 6 0 -1.262525 7.089591 3.487085 16 6 0 -1.427901 7.895374 5.824321 17 6 0 -2.170540 7.374831 8.072281 18 6 0 -0.877210 7.027832 7.795473 19 6 0 2.820729 4.525196 11.313097 20 6 0 0.069094 6.385312 8.712491 21 6 0 -0.209395 6.270703 10.078588 22 6 0 0.686342 5.659812 10.934075 23 6 0 1.889805 5.153229 10.432575 24 6 0 2.181384 5.264899 9.070407 25 6 0 1.275720 5.875532 8.223232 26 6 0 0.192755 9.629652 2.811895 27 6 0 1.221324 9.171598 1.995001 28 6 0 1.317691 9.627943 0.693623 29 6 0 0.424059 10.533408 0.153388 30 6 0 -0.604295 11.000381 0.960199 31 6 0 -0.697935 10.542424 2.259055 32 1 0 4.029030 12.289397 4.960201 33 1 0 0.037492 12.824279 3.946868 34 1 0 0.991856 7.854046 5.328277 35 1 0 -2.085133 8.975092 4.125317 36 1 0 -2.727375 7.232190 8.982004 37 1 0 -1.127618 6.672453 10.482499 38 1 0 0.464449 5.577889 11.988008 39 1 0 3.110708 4.872398 8.684014 40 1 0 1.494932 5.956758 7.169196 41 1 0 1.937658 8.464702 2.381681 42 1 0 0.534546 10.864856 -0.868143 43 1 0 -1.328833 11.713611 0.596364 44 1 0 -0.907530 10.831507 5.209467 45 1 0 0.199175 9.921012 6.243299 46 1 0 -0.412109 6.452170 3.721646 47 1 0 -2.178060 6.518134 3.627602 48 1 0 -1.197696 7.387424 2.442114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647059 4.215471 4.784555 0.000000 5 N 5.382637 3.401919 5.619251 3.012830 0.000000 6 N 6.202018 4.665492 5.724605 3.113825 1.348680 7 N 7.487725 4.498733 5.767256 4.819077 2.185702 8 N 2.551101 5.225469 7.390735 2.793671 4.523548 9 N 9.328374 12.568308 13.214656 9.002580 10.430014 10 C 7.364422 5.126715 5.782033 4.237974 2.077026 11 C 6.297039 3.287892 5.641496 4.141689 1.342573 12 C 3.966870 2.903791 5.893331 2.414966 1.442444 13 C 3.993464 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789334 2.437350 3.822667 15 C 3.752955 3.991138 5.463738 2.909568 5.033113 16 C 1.731166 4.206406 7.104381 2.955948 4.301189 17 C 1.711870 6.243469 9.474310 4.990851 5.951777 18 C 2.538386 6.275019 8.760676 4.097479 5.467127 19 C 8.171589 11.458476 12.308234 7.974240 9.425867 20 C 3.975443 7.546949 9.488479 4.771027 6.242607 21 C 4.688196 8.631948 10.857615 6.108155 7.266994 22 C 6.059622 9.846561 11.669405 6.984890 8.201092 23 C 6.749036 10.107788 11.256615 6.767037 8.246053 24 C 6.283989 9.205535 9.944430 5.592122 7.362094 25 C 4.971898 7.896534 8.988468 4.458892 6.311276 26 C 5.204118 2.363733 3.615437 2.349630 2.869885 27 C 6.352224 3.613479 2.343369 2.640426 3.661732 28 C 7.503059 4.066521 1.344068 4.021558 4.602990 29 C 7.740925 3.611721 2.347430 4.930908 4.929579 30 C 6.833831 2.344127 3.602726 4.781191 4.368366 31 C 5.531213 1.355778 4.055056 3.669359 3.334882 32 H 8.283913 6.172115 6.164038 4.913743 3.115231 33 H 6.208960 2.657556 5.894108 4.682711 2.125883 34 H 4.138788 4.753319 5.717097 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011364 36 H 2.442368 7.132762 10.547844 6.047877 6.851433 37 H 4.410470 8.649339 11.383102 6.625235 7.512124 38 H 6.753042 10.705003 12.721886 8.011663 9.059244 39 H 7.106788 9.642621 9.787612 5.758622 7.679960 40 H 4.915177 7.283300 7.966996 3.581779 5.776625 41 H 6.501288 4.497506 2.583729 2.248396 3.931253 42 H 8.764870 4.498131 2.587612 5.970603 5.889378 43 H 7.269895 2.557584 4.499277 5.745251 5.020571 44 H 3.696843 2.323799 6.411208 3.345480 2.051442 45 H 3.624993 3.890337 6.706613 2.569248 2.057724 46 H 4.223780 4.805380 5.409646 2.567363 5.213727 47 H 3.538308 4.576949 6.401333 3.903324 5.931489 48 H 4.648417 3.724853 4.678741 3.271835 5.180258 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688054 0.000000 9 N 9.806963 12.012217 7.606819 0.000000 10 C 1.318931 1.355931 6.152071 10.862962 0.000000 11 C 2.201372 1.318656 5.760535 11.720500 2.082946 12 C 2.440303 3.587315 3.289145 9.910061 3.468032 13 C 3.198314 4.419685 2.953891 9.960670 4.224028 14 C 4.643575 5.818271 2.463266 10.008191 5.715098 15 C 5.691038 6.889049 3.133103 10.287474 6.726718 16 C 4.971785 6.463470 1.301534 8.865648 6.189110 17 C 6.463506 8.097470 2.300813 7.744383 7.716005 18 C 5.740858 7.617403 1.376349 6.843740 7.045128 19 C 8.882415 11.095639 6.465063 1.159412 9.992810 20 C 6.220479 8.289005 2.455743 5.377785 7.515808 21 C 7.228986 9.254556 3.729604 4.819513 8.482186 22 C 7.971784 10.079789 4.867798 3.501346 9.180918 23 C 7.830740 10.036675 5.070828 2.586424 9.011682 24 C 6.910937 9.155640 4.228670 3.501574 8.108578 25 C 6.047324 8.245362 2.849238 4.820630 7.316281 26 C 3.621341 4.165714 4.409968 11.310400 4.258598 27 C 4.000749 4.543357 5.167456 11.524448 4.470005 28 C 4.963066 4.962413 6.510143 12.848789 5.124596 29 C 5.550458 5.068354 7.178639 13.908681 5.572888 30 C 5.280140 4.722947 6.658392 13.740028 5.398789 31 C 4.366455 4.258717 5.336323 12.503056 4.761954 32 H 2.094528 2.144695 6.882995 10.891808 1.077439 33 H 3.224365 2.146996 6.088910 12.467779 3.140531 34 H 3.497288 5.417276 1.961387 8.143443 4.744555 35 H 5.063408 5.866755 3.314893 10.914415 6.005921 36 H 7.351088 8.954549 3.340553 7.705683 8.582001 37 H 7.624813 9.511851 4.075895 5.620153 8.857958 38 H 8.841378 10.899472 5.825721 3.483152 10.018353 39 H 7.088657 9.347311 4.861800 3.484096 8.220969 40 H 5.505031 7.690701 2.492030 5.632001 6.768331 41 H 3.954473 4.918860 4.919468 10.749439 4.542450 42 H 6.461821 5.754177 8.247114 14.916538 6.338672 43 H 6.035403 5.191717 7.413517 14.629829 6.057263 44 H 3.283757 3.899730 3.763617 10.633732 4.107080 45 H 2.618424 4.195357 2.695657 8.930859 3.814477 46 H 5.622646 7.074712 2.924655 9.531987 6.711129 47 H 6.651954 7.841418 3.442859 10.486364 7.718233 48 H 5.879906 6.795552 4.132825 11.228188 6.761114 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439247 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866811 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503814 1.499648 2.477763 17 C 7.054221 4.644523 4.772245 3.903889 4.682934 18 C 6.703038 4.263517 4.238406 3.656517 4.326024 19 C 10.730324 8.835933 8.881187 8.881437 9.192146 20 C 7.544401 5.242671 5.249831 4.912720 5.438206 21 C 8.531334 6.309978 6.508882 6.131036 6.725145 22 C 9.485423 7.381124 7.567856 7.321314 7.829433 23 C 9.563946 7.548602 7.585046 7.508326 7.869341 24 C 8.698287 6.686743 6.541403 6.558247 6.809075 25 C 7.652498 5.486577 5.287211 5.200082 5.508877 26 C 3.289630 2.527681 1.516853 2.516190 3.004269 27 C 4.022670 3.635846 2.525830 3.555054 3.567993 28 C 4.603183 4.771012 3.793503 4.696193 4.572108 29 C 4.614871 5.106156 4.334260 5.072569 5.081139 30 C 3.982042 4.384015 3.832055 4.406792 4.702414 31 C 3.266227 3.081927 2.546905 3.134054 3.707947 32 H 3.123147 4.454085 5.118986 6.635852 7.563638 33 H 1.077243 2.824374 3.702356 4.709081 5.898143 34 H 4.704618 2.636442 1.919519 2.479565 3.009422 35 H 4.634443 2.753590 2.157481 1.089609 2.153866 36 H 7.918847 5.584728 5.821991 4.936894 5.688607 37 H 8.707601 6.489503 6.815495 6.306817 7.009139 38 H 10.311753 8.253910 8.534822 8.253655 8.805305 39 H 9.001656 7.130966 6.870012 7.025363 7.144872 40 H 7.109984 4.979843 4.552411 4.566407 4.737597 41 H 4.531212 3.894719 2.722396 3.780376 3.654316 42 H 5.438255 6.153159 5.413612 6.115856 6.037391 43 H 4.437412 5.042183 4.676268 5.095384 5.453643 44 H 2.639255 1.086293 2.183255 2.663874 4.134556 45 H 3.272452 1.087350 2.157229 2.846456 4.213102 46 H 6.183639 4.175021 2.772078 2.157864 1.088362 47 H 6.752553 4.686169 3.498513 2.163464 1.088353 48 H 5.818371 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714138 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392372 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521179 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761302 2.479089 3.709140 1.398283 26 C 3.835226 6.192014 5.722791 10.258272 6.734839 27 C 4.828130 7.187937 6.530318 10.534423 7.363131 28 C 6.071584 8.466927 7.874924 11.877305 8.739330 29 C 6.522918 8.911645 8.507868 12.898904 9.517927 30 C 5.829158 8.135075 7.910537 12.682323 9.047118 31 C 4.500094 6.782020 6.560214 11.426447 7.714709 32 H 7.059195 8.501333 7.732660 10.104558 8.038594 33 H 5.474149 7.182682 7.017637 11.440389 8.010771 34 H 2.470424 4.214256 3.203606 7.088306 3.802837 35 H 2.117631 4.259888 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825384 2.718488 2.721968 4.570563 2.155807 38 H 6.851479 5.050257 4.634624 2.667530 3.396653 39 H 6.157532 5.876050 4.619404 2.667717 3.397224 40 H 3.756311 4.032639 2.677028 4.580286 2.144395 41 H 4.847979 7.102678 6.268750 9.801516 6.920589 42 H 7.580112 9.971406 9.579877 13.921225 10.586383 43 H 6.474588 8.684631 8.601608 13.555093 9.809000 44 H 3.044619 4.662564 4.599597 9.535395 5.744007 45 H 2.631754 3.929855 3.455190 7.854312 4.314510 46 H 2.745162 4.782405 4.140503 8.473169 5.014435 47 H 2.699093 4.526495 4.395810 9.382245 5.560884 48 H 3.427876 5.713612 5.374985 10.150587 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015553 9.053898 8.999617 7.885093 6.674489 27 C 8.706695 9.619038 9.369462 8.139127 7.046835 28 C 10.083681 11.000524 10.733013 9.484336 8.412928 29 C 10.820421 11.834016 11.694290 10.505171 9.356469 30 C 10.279632 11.387082 11.407701 10.316552 9.085714 31 C 8.923641 10.050477 10.126512 9.085002 7.826021 32 H 8.965869 9.529540 9.243811 8.345727 7.704917 33 H 8.978212 10.028542 10.214718 9.380360 8.252610 34 H 5.149314 6.027683 5.844192 4.703423 3.517934 35 H 6.802466 8.064201 8.377844 7.511499 6.139667 36 H 2.909841 4.235141 5.267313 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136466 1.079650 41 H 8.286486 9.087170 8.705461 7.418707 6.423838 42 H 11.894982 12.899917 12.734427 11.525900 10.396913 43 H 10.990494 12.148156 12.253542 11.212356 9.951683 44 H 6.707955 7.877690 8.206630 7.445493 6.197665 45 H 5.310473 6.355984 6.568105 5.796644 4.630873 46 H 6.362762 7.338498 7.212671 6.061771 4.842061 47 H 6.749229 7.894686 8.044759 7.085159 5.784579 48 H 7.780717 8.868351 8.852783 7.736767 6.467220 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138722 5.137733 5.713001 6.259774 6.255340 33 H 3.393805 4.307357 4.736989 4.448372 3.557905 34 H 3.181748 3.591564 4.973218 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.235000 8.256618 9.528874 9.938512 9.113511 37 H 8.326258 9.154282 10.513637 11.135763 10.472776 38 H 10.034523 10.646493 12.028886 12.830317 12.335243 39 H 8.101092 8.172869 9.469766 10.584739 10.536164 40 H 5.845672 6.097733 7.445942 8.444765 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898867 4.197631 5.176197 5.236977 4.263420 45 H 3.443758 4.433334 5.668851 6.124755 5.451766 46 H 3.360045 3.611744 4.716638 5.485266 5.324355 47 H 3.995959 4.611081 5.522628 5.913003 5.448148 48 H 2.664147 3.038888 3.795302 4.214922 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717719 0.000000 33 H 2.931966 4.152748 0.000000 34 H 4.416208 5.388158 5.246172 0.000000 35 H 2.804243 7.004615 4.399275 3.488800 0.000000 36 H 7.763653 9.348756 8.016766 5.250629 5.199768 37 H 9.098699 9.414715 9.050796 5.696871 6.828817 38 H 10.984092 10.350877 10.832931 7.057695 8.936625 39 H 9.377369 8.349968 9.752826 4.963942 8.038071 40 H 7.067282 7.169632 7.724659 2.691053 5.585016 41 H 3.358320 5.064671 5.006630 3.154342 4.414025 42 H 3.376735 6.943366 5.222138 6.904327 5.947148 43 H 2.129379 6.934068 3.785011 6.532446 4.530451 44 H 2.971940 5.153368 2.541331 3.533703 2.451204 45 H 4.131000 4.682240 3.705226 2.395404 3.255561 46 H 4.353280 7.438478 6.391920 2.552967 3.054030 47 H 4.500955 8.579701 6.691642 3.837359 2.508586 48 H 3.199577 7.595312 5.774891 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263628 0.000000 38 H 4.686205 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466017 0.000000 41 H 8.175933 8.844848 10.138322 7.348476 5.422739 42 H 10.993715 12.213767 13.900991 11.566757 9.466286 43 H 9.610308 11.099074 13.062638 11.485722 9.182436 44 H 5.522586 6.719452 8.685128 7.983087 5.777156 45 H 4.826485 5.503120 7.206578 6.318434 4.272186 46 H 5.800021 6.802177 8.358556 6.287369 3.970874 47 H 5.429663 6.936632 8.818351 7.499788 5.133118 48 H 6.718198 8.072416 9.857041 7.990558 5.625154 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657599 6.246442 4.715541 0.000000 45 H 4.478310 7.181638 6.118505 1.767090 0.000000 46 H 3.371528 6.436934 6.187935 4.651628 4.331890 47 H 4.720231 6.816447 6.074749 4.766732 4.906394 48 H 3.315814 5.104017 4.705304 4.427657 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470356629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071836376 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000018 -0.000020 0.000022 Rot= 1.000000 0.000001 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000263 0.000005664 0.000002198 2 9 0.000002974 0.000004269 0.000001954 3 9 -0.000002686 -0.000002436 -0.000001323 4 8 -0.000001135 -0.000001337 -0.000000585 5 7 0.000004568 -0.000001305 -0.000000046 6 7 0.000004368 -0.000003613 -0.000000696 7 7 0.000007439 -0.000003096 -0.000000469 8 7 -0.000001443 0.000001329 0.000000136 9 7 -0.000003618 -0.000007497 -0.000003304 10 6 0.000006357 -0.000004636 -0.000001099 11 6 0.000006461 -0.000001078 0.000000659 12 6 0.000003256 0.000000647 0.000000585 13 6 0.000000195 0.000000968 0.000000203 14 6 -0.000001133 0.000003122 0.000001113 15 6 -0.000004034 0.000003399 0.000000795 16 6 -0.000001018 0.000003251 0.000000978 17 6 -0.000000295 0.000004117 0.000001617 18 6 -0.000001160 0.000001601 0.000000638 19 6 -0.000003254 -0.000005844 -0.000002712 20 6 -0.000001617 -0.000000258 -0.000000247 21 6 -0.000000827 -0.000000033 -0.000000109 22 6 -0.000001363 -0.000001877 -0.000000889 23 6 -0.000002720 -0.000003976 -0.000001835 24 6 -0.000003446 -0.000004239 -0.000002058 25 6 -0.000002923 -0.000002376 -0.000001249 26 6 0.000000106 0.000000887 0.000000207 27 6 -0.000001488 -0.000000769 -0.000000274 28 6 -0.000001287 -0.000000808 -0.000000450 29 6 -0.000000108 0.000001081 0.000000339 30 6 0.000001229 0.000002753 0.000001418 31 6 0.000001645 0.000002385 0.000001262 32 1 0.000006607 -0.000006695 -0.000001757 33 1 0.000006900 0.000000868 0.000001175 34 1 -0.000001308 -0.000001183 -0.000000659 35 1 -0.000000050 0.000004698 0.000001851 36 1 0.000000129 0.000004827 0.000001905 37 1 0.000000167 0.000001601 0.000000618 38 1 -0.000000769 -0.000001694 -0.000000780 39 1 -0.000004449 -0.000005867 -0.000002790 40 1 -0.000003530 -0.000002536 -0.000001432 41 1 -0.000002279 -0.000002258 -0.000001158 42 1 -0.000000165 0.000001063 0.000000330 43 1 0.000002412 0.000004176 0.000001869 44 1 0.000004201 0.000002330 0.000001447 45 1 0.000003137 0.000000080 0.000000365 46 1 -0.000005076 0.000001764 0.000000049 47 1 -0.000004997 0.000005048 0.000001337 48 1 -0.000004231 0.000003482 0.000000870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007497 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000324 RMS 0.000000065 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= 1.91D-11 DEPred=-3.21D-11 R=-5.96D-01 Trust test=-5.96D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-8.22745441D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46206 0.53794 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 0.00000 2.56234 R12 2.49190 0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 -0.00000 0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 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-0.00000 0.00000 -3.14051 D97 0.00095 -0.00000 -0.00000 0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 -0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02863 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 -0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 -0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 -0.00000 0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 -0.00000 0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 -0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000130 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.078924D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103181 6.706958 2 9 0 -1.697964 11.030862 3.033325 3 9 0 2.321136 9.169678 -0.074245 4 8 0 1.177308 8.315296 4.492335 5 7 0 1.079654 11.286661 4.980767 6 7 0 2.365459 11.070307 5.325488 7 7 0 2.158584 13.025054 4.211876 8 7 0 -0.480507 7.326300 6.511775 9 7 0 3.577044 4.015027 12.028606 10 6 0 2.968314 12.140077 4.844096 11 6 0 0.977261 12.448359 4.315577 12 6 0 0.046923 10.313796 5.240857 13 6 0 0.063484 9.133605 4.239504 14 6 0 -1.258130 8.319260 4.395881 15 6 0 -1.262510 7.089586 3.487091 16 6 0 -1.427898 7.895379 5.824323 17 6 0 -2.170529 7.374855 8.072290 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820725 4.525167 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209375 6.270728 10.078592 22 6 0 0.686359 5.659827 10.934075 23 6 0 1.889804 5.153211 10.432565 24 6 0 2.181367 5.264856 9.070391 25 6 0 1.275706 5.875499 8.223221 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221330 9.171602 1.995007 28 6 0 1.317699 9.627941 0.693627 29 6 0 0.424062 10.533395 0.153383 30 6 0 -0.604299 11.000365 0.960187 31 6 0 -0.697940 10.542415 2.259046 32 1 0 4.029011 12.289425 4.960254 33 1 0 0.037493 12.824269 3.946823 34 1 0 0.991857 7.854060 5.328285 35 1 0 -2.085134 8.975084 4.125313 36 1 0 -2.727360 7.232223 8.982017 37 1 0 -1.127584 6.672505 10.482511 38 1 0 0.464479 5.577922 11.988012 39 1 0 3.110677 4.872329 8.683991 40 1 0 1.494904 5.956707 7.169181 41 1 0 1.937668 8.464715 2.381694 42 1 0 0.534550 10.864838 -0.868149 43 1 0 -1.328841 11.713587 0.596345 44 1 0 -0.907546 10.831516 5.209453 45 1 0 0.199152 9.921029 6.243299 46 1 0 -0.412091 6.452172 3.721659 47 1 0 -2.178041 6.518123 3.627607 48 1 0 -1.197678 7.387415 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849538 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382614 3.401929 5.619256 3.012824 0.000000 6 N 6.201985 4.665509 5.724637 3.113829 1.348680 7 N 7.487705 4.498749 5.767251 4.819064 2.185702 8 N 2.551101 5.225475 7.390731 2.793671 4.523554 9 N 9.328374 12.568322 13.214641 9.002579 10.430036 10 C 7.364393 5.126734 5.782058 4.237970 2.077026 11 C 6.297023 3.287901 5.641479 4.141674 1.342573 12 C 3.966849 2.903793 5.893332 2.414965 1.442444 13 C 3.993455 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752969 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301186 17 C 1.711870 6.243467 9.474306 4.990843 5.951758 18 C 2.538386 6.275022 8.760671 4.097475 5.467123 19 C 8.171589 11.458490 12.308220 7.974238 9.425887 20 C 3.975442 7.546956 9.488471 4.771024 6.242612 21 C 4.688197 8.631950 10.857601 6.108143 7.266980 22 C 6.059623 9.846566 11.669390 6.984880 8.201086 23 C 6.749036 10.107800 11.256603 6.767035 8.246069 24 C 6.283987 9.205553 9.944423 5.592130 7.362128 25 C 4.971896 7.896550 8.988464 4.458901 6.311309 26 C 5.204112 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740923 3.611721 2.347430 4.930907 4.929589 30 C 6.833827 2.344127 3.602726 4.781191 4.368377 31 C 5.531207 1.355778 4.055056 3.669359 3.334892 32 H 8.283880 6.172137 6.164077 4.913742 3.115231 33 H 6.208953 2.657555 5.894069 4.682691 2.125883 34 H 4.138780 4.753320 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132759 10.547840 6.047869 6.851410 37 H 4.410472 8.649334 11.383085 6.625216 7.512091 38 H 6.753044 10.705005 12.721868 8.011648 9.059228 39 H 7.106786 9.642643 9.787608 5.758638 7.680011 40 H 4.915174 7.283320 7.966998 3.581803 5.776677 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587612 5.970603 5.889388 43 H 7.269890 2.557584 4.499277 5.745250 5.020584 44 H 3.696827 2.323797 6.411205 3.345480 2.051442 45 H 3.624961 3.890336 6.706617 2.569249 2.057722 46 H 4.223792 4.805380 5.409644 2.567365 5.213726 47 H 3.538330 4.576948 6.401331 3.903326 5.931490 48 H 4.648429 3.724851 4.678739 3.271836 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688058 0.000000 9 N 9.806973 12.012239 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862973 0.000000 11 C 2.201372 1.318656 5.760543 11.720528 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198322 4.419681 2.953894 9.960676 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715100 15 C 5.691046 6.889047 3.133093 10.287453 6.726723 16 C 4.971777 6.463467 1.301534 8.865647 6.189103 17 C 6.463473 8.097454 2.300813 7.744383 7.715976 18 C 5.740841 7.617399 1.376349 6.843739 7.045113 19 C 8.882421 11.095658 6.465062 1.159412 9.992818 20 C 6.220469 8.289007 2.455742 5.377785 7.515800 21 C 7.228951 9.254540 3.729603 4.819513 8.482153 22 C 7.971758 10.079780 4.867797 3.501346 9.180893 23 C 7.830742 10.036689 5.070827 2.586424 9.011685 24 C 6.910966 9.155673 4.228669 3.501574 8.108608 25 C 6.047351 8.245392 2.849238 4.820630 7.316307 26 C 3.621364 4.165714 4.409969 11.310402 4.258615 27 C 4.000777 4.543351 5.167454 11.524442 4.470023 28 C 4.963099 4.962412 6.510141 12.848782 5.124622 29 C 5.550492 5.068362 7.178638 13.908679 5.572920 30 C 5.280171 4.722961 6.658393 13.740032 5.398820 31 C 4.366480 4.258728 5.336325 12.503063 4.761978 32 H 2.094528 2.144695 6.882992 10.891811 1.077439 33 H 3.224364 2.146997 6.088921 12.467814 3.140531 34 H 3.497290 5.417268 1.961385 8.143443 4.744551 35 H 5.063413 5.866760 3.314893 10.914416 6.005927 36 H 7.351048 8.954528 3.340553 7.705683 8.581965 37 H 7.624756 9.511815 4.075893 5.620153 8.857903 38 H 8.841337 10.899452 5.825719 3.483152 10.018313 39 H 7.088711 9.347363 4.861800 3.484095 8.221023 40 H 5.505086 7.690750 2.492031 5.632002 6.768384 41 H 3.954496 4.918847 4.919464 10.749427 4.542460 42 H 6.461856 5.754187 8.247113 14.916534 6.338706 43 H 6.035433 5.191737 7.413519 14.629837 6.057295 44 H 3.283755 3.899733 3.763635 10.633763 4.107080 45 H 2.618416 4.195357 2.695669 8.930889 3.814473 46 H 5.622653 7.074705 2.924641 9.531959 6.711130 47 H 6.651960 7.841417 3.442847 10.486338 7.718237 48 H 5.879920 6.795550 4.132816 11.228166 6.761123 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560217 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054212 4.644511 4.772239 3.903890 4.682940 18 C 6.703041 4.263519 4.238405 3.656516 4.326020 19 C 10.730349 8.835956 8.881192 8.881434 9.192126 20 C 7.544411 5.242682 5.249833 4.912718 5.438196 21 C 8.531329 6.309974 6.508876 6.131034 6.725141 22 C 9.485425 7.381127 7.567852 7.321311 7.829424 23 C 9.563966 7.548621 7.585050 7.508323 7.869323 24 C 8.698324 6.686777 6.541416 6.558245 6.809051 25 C 7.652531 5.486609 5.287224 5.200079 5.508854 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022654 3.635847 2.525830 3.555054 3.567992 28 C 4.603170 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824373 3.702342 4.709076 5.898131 34 H 4.704612 2.636446 1.919520 2.479563 3.009417 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918835 5.584713 5.821984 4.936895 5.688615 37 H 8.707579 6.489484 6.815481 6.306814 7.009141 38 H 10.311746 8.253906 8.534814 8.253652 8.805299 39 H 9.001706 7.131011 6.870030 7.025361 7.144842 40 H 7.110031 4.979890 4.552433 4.566404 4.737566 41 H 4.531193 3.894719 2.722396 3.780375 3.654316 42 H 5.438249 6.153161 5.413612 6.115855 6.037389 43 H 4.437418 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846452 4.213099 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722789 10.258274 6.734839 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071583 8.466923 7.874920 11.877298 8.739325 29 C 6.522917 8.911642 8.507866 12.898902 9.517925 30 C 5.829157 8.135073 7.910537 12.682326 9.047119 31 C 4.500093 6.782017 6.560215 11.426453 7.714712 32 H 7.059187 8.501297 7.732639 10.104557 8.038578 33 H 5.474152 7.182684 7.017648 11.440421 8.010789 34 H 2.470420 4.214248 3.203601 7.088305 3.802833 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718491 2.721968 4.570564 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971404 9.579875 13.921221 10.586380 43 H 6.474587 8.684629 8.601609 13.555099 9.809003 44 H 3.044624 4.662561 4.599607 9.535425 5.744026 45 H 2.631747 3.929834 3.455190 7.854340 4.314523 46 H 2.745161 4.782410 4.140496 8.473143 5.014420 47 H 2.699094 4.526506 4.395806 9.382220 5.560872 48 H 3.427876 5.713618 5.374981 10.150567 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015546 9.053892 8.999618 7.885100 6.674497 27 C 8.706684 9.619027 9.369456 8.139128 7.046836 28 C 10.083670 11.000513 10.733006 9.484335 8.412928 29 C 10.820414 11.834009 11.694287 10.505173 9.356472 30 C 10.279628 11.387079 11.407704 10.316560 9.085721 31 C 8.923638 10.050476 10.126517 9.085013 7.826031 32 H 8.965825 9.529503 9.243806 8.345753 7.704939 33 H 8.978220 10.028556 10.214746 9.380398 8.252645 34 H 5.149302 6.027674 5.844190 4.703431 3.517943 35 H 6.802467 8.064202 8.377845 7.511500 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087155 8.705451 7.418703 6.423836 42 H 11.894975 12.899910 12.734423 11.525901 10.396914 43 H 10.990493 12.148156 12.253548 11.212366 9.951692 44 H 6.707962 7.877703 8.206657 7.445531 6.197701 45 H 5.310467 6.355988 6.568130 5.796686 4.630914 46 H 6.362753 7.338484 7.212647 6.061739 4.842032 47 H 6.749227 7.894678 8.044738 7.085127 5.784549 48 H 7.780711 8.868341 8.852765 7.736743 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138744 5.137760 5.713039 6.259817 6.255379 33 H 3.393779 4.307323 4.736953 4.448340 3.557881 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038892 36 H 7.234995 8.256613 9.528870 9.938510 9.113509 37 H 8.326245 9.154267 10.513622 11.135751 10.472767 38 H 10.034515 10.646479 12.028872 12.830307 12.335238 39 H 8.101105 8.172875 9.469769 10.584745 10.536176 40 H 5.845688 6.097743 7.445948 8.444773 8.270232 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124757 5.451768 46 H 3.360044 3.611743 4.716636 5.485264 5.324353 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717747 0.000000 33 H 2.931947 4.152748 0.000000 34 H 4.416208 5.388155 5.246163 0.000000 35 H 2.804243 7.004623 4.399275 3.488798 0.000000 36 H 7.763650 9.348712 8.016768 5.250620 5.199769 37 H 9.098690 9.414647 9.050791 5.696853 6.828817 38 H 10.984088 10.350823 10.832939 7.057683 8.936626 39 H 9.377385 8.350022 9.752874 4.963957 8.038072 40 H 7.067298 7.169684 7.724703 2.691078 5.585016 41 H 3.358320 5.064691 5.006597 3.154340 4.414025 42 H 3.376735 6.943414 5.222107 6.904326 5.947148 43 H 2.129379 6.934109 3.784994 6.532446 4.530451 44 H 2.971937 5.153367 2.541337 3.533709 2.451206 45 H 4.131001 4.682235 3.705231 2.395410 3.255555 46 H 4.353278 7.438483 6.391905 2.552961 3.054030 47 H 4.500953 8.579707 6.691634 3.837354 2.508586 48 H 3.199575 7.595327 5.774874 3.652640 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844830 10.138304 7.348478 5.422746 42 H 10.993713 12.213756 13.900981 11.566761 9.466293 43 H 9.610306 11.099066 13.062636 11.485736 9.182449 44 H 5.522579 6.719444 8.685135 7.983134 5.777202 45 H 4.826461 5.503094 7.206573 6.318490 4.272245 46 H 5.800028 6.802176 8.358546 6.287331 3.970834 47 H 5.429678 6.936642 8.818348 7.499746 5.133075 48 H 6.718205 8.072417 9.857034 7.990528 5.625126 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187932 4.651630 4.331888 47 H 4.720231 6.816444 6.074746 4.766734 4.906390 48 H 3.315814 5.104014 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 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 3134.6468953639 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070433419 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000010 0.000011 -0.000012 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3452. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3452. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2546 485. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000128 0.000005680 0.000002212 2 9 0.000002886 0.000004296 0.000002017 3 9 -0.000002776 -0.000002405 -0.000001247 4 8 -0.000001072 -0.000001317 -0.000000639 5 7 0.000004855 -0.000001231 0.000000106 6 7 0.000004602 -0.000003708 -0.000000906 7 7 0.000007340 -0.000003037 -0.000000308 8 7 -0.000001432 0.000001272 0.000000287 9 7 -0.000003639 -0.000007450 -0.000003318 10 6 0.000006223 -0.000004837 -0.000000996 11 6 0.000006399 -0.000000907 0.000000402 12 6 0.000003176 0.000000593 0.000000614 13 6 0.000000255 0.000000698 0.000000337 14 6 -0.000001140 0.000003188 0.000001101 15 6 -0.000004056 0.000003396 0.000000818 16 6 -0.000000922 0.000003169 0.000001124 17 6 -0.000000321 0.000004053 0.000001521 18 6 -0.000001084 0.000001716 0.000000492 19 6 -0.000003271 -0.000005863 -0.000002720 20 6 -0.000001616 -0.000000255 -0.000000266 21 6 -0.000000888 -0.000000036 -0.000000099 22 6 -0.000001351 -0.000001902 -0.000000904 23 6 -0.000002633 -0.000004007 -0.000001874 24 6 -0.000003440 -0.000004221 -0.000001985 25 6 -0.000002882 -0.000002368 -0.000001266 26 6 0.000000203 0.000000821 0.000000361 27 6 -0.000001247 -0.000000867 -0.000000511 28 6 -0.000001304 -0.000000780 -0.000000449 29 6 -0.000000079 0.000001036 0.000000391 30 6 0.000001357 0.000002764 0.000001194 31 6 0.000001390 0.000002673 0.000001184 32 1 0.000006603 -0.000006691 -0.000001784 33 1 0.000006850 0.000000893 0.000001180 34 1 -0.000001336 -0.000001178 -0.000000624 35 1 -0.000000114 0.000004763 0.000001818 36 1 0.000000122 0.000004849 0.000001894 37 1 0.000000159 0.000001563 0.000000620 38 1 -0.000000793 -0.000001710 -0.000000753 39 1 -0.000004453 -0.000005832 -0.000002791 40 1 -0.000003521 -0.000002517 -0.000001408 41 1 -0.000002311 -0.000002256 -0.000001153 42 1 -0.000000182 0.000001056 0.000000377 43 1 0.000002429 0.000004156 0.000001905 44 1 0.000004040 0.000002360 0.000001401 45 1 0.000003130 0.000000065 0.000000414 46 1 -0.000005047 0.000001761 0.000000067 47 1 -0.000004999 0.000005048 0.000001337 48 1 -0.000004240 0.000003506 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007450 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000090 RMS 0.000000017 Search for a local minimum. Step number 211 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 211 DE= -7.09D-11 DEPred=-3.08D-11 R= 2.30D+00 Trust test= 2.30D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-3.38993148D-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= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00000 -0.00000 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24371 0.00000 0.00000 -0.00000 -0.00000 1.24371 D6 -0.85111 -0.00000 0.00000 -0.00000 -0.00000 -0.85111 D7 -2.93437 0.00000 0.00000 -0.00000 -0.00000 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 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-0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000054 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.294192D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103172 6.706955 2 9 0 -1.697960 11.030866 3.033330 3 9 0 2.321130 9.169676 -0.074249 4 8 0 1.177306 8.315290 4.492332 5 7 0 1.079659 11.286656 4.980766 6 7 0 2.365466 11.070298 5.325477 7 7 0 2.158588 13.025050 4.211876 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015041 12.028612 10 6 0 2.968321 12.140069 4.844087 11 6 0 0.977264 12.448357 4.315582 12 6 0 0.046928 10.313793 5.240858 13 6 0 0.063484 9.133603 4.239504 14 6 0 -1.258132 8.319261 4.395881 15 6 0 -1.262516 7.089589 3.487089 16 6 0 -1.427900 7.895378 5.824323 17 6 0 -2.170533 7.374847 8.072287 18 6 0 -0.877207 7.027837 7.795475 19 6 0 2.820727 4.525178 11.313086 20 6 0 0.069096 6.385312 8.712490 21 6 0 -0.209383 6.270717 10.078591 22 6 0 0.686353 5.659819 10.934074 23 6 0 1.889805 5.153217 10.432568 24 6 0 2.181374 5.264874 9.070397 25 6 0 1.275712 5.875513 8.223225 26 6 0 0.192755 9.629653 2.811895 27 6 0 1.221328 9.171600 1.995005 28 6 0 1.317696 9.627941 0.693626 29 6 0 0.424061 10.533398 0.153385 30 6 0 -0.604298 11.000370 0.960191 31 6 0 -0.697939 10.542418 2.259049 32 1 0 4.029018 12.289415 4.960238 33 1 0 0.037495 12.824272 3.946836 34 1 0 0.991856 7.854055 5.328283 35 1 0 -2.085134 8.975088 4.125315 36 1 0 -2.727365 7.232211 8.982013 37 1 0 -1.127598 6.672482 10.482506 38 1 0 0.464467 5.577906 11.988010 39 1 0 3.110690 4.872358 8.683999 40 1 0 1.494916 5.956729 7.169187 41 1 0 1.937664 8.464710 2.381690 42 1 0 0.534549 10.864843 -0.868147 43 1 0 -1.328838 11.713595 0.596351 44 1 0 -0.907540 10.831514 5.209457 45 1 0 0.199159 9.921024 6.243299 46 1 0 -0.412098 6.452172 3.721655 47 1 0 -2.178048 6.518127 3.627606 48 1 0 -1.197685 7.387418 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382622 3.401926 5.619255 3.012826 0.000000 6 N 6.201996 4.665504 5.724628 3.113828 1.348680 7 N 7.487713 4.498745 5.767252 4.819067 2.185702 8 N 2.551101 5.225473 7.390732 2.793671 4.523552 9 N 9.328374 12.568317 13.214645 9.002579 10.430028 10 C 7.364403 5.126729 5.782051 4.237971 2.077026 11 C 6.297030 3.287899 5.641484 4.141679 1.342573 12 C 3.966857 2.903792 5.893332 2.414965 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752964 3.991137 5.463736 2.909569 5.033114 16 C 1.731166 4.206407 7.104380 2.955947 4.301187 17 C 1.711870 6.243468 9.474307 4.990846 5.951765 18 C 2.538386 6.275022 8.760672 4.097476 5.467125 19 C 8.171589 11.458485 12.308223 7.974238 9.425879 20 C 3.975443 7.546954 9.488473 4.771025 6.242610 21 C 4.688197 8.631951 10.857606 6.108148 7.266987 22 C 6.059623 9.846566 11.669394 6.984884 8.201090 23 C 6.749036 10.107796 11.256606 6.767035 8.246063 24 C 6.283988 9.205546 9.944423 5.592126 7.362114 25 C 4.971897 7.896544 8.988464 4.458897 6.311296 26 C 5.204114 2.363733 3.615437 2.349629 2.869888 27 C 6.352222 3.613479 2.343370 2.640425 3.661734 28 C 7.503058 4.066521 1.344068 4.021558 4.602995 29 C 7.740924 3.611721 2.347430 4.930907 4.929586 30 C 6.833829 2.344127 3.602726 4.781191 4.368374 31 C 5.531210 1.355778 4.055056 3.669359 3.334889 32 H 8.283892 6.172131 6.164066 4.913742 3.115231 33 H 6.208957 2.657555 5.894080 4.682697 2.125883 34 H 4.138782 4.753319 5.717095 0.972596 3.451265 35 H 2.844880 2.359779 6.090103 3.348664 4.011366 36 H 2.442369 7.132761 10.547841 6.047872 6.851419 37 H 4.410472 8.649338 11.383092 6.625224 7.512106 38 H 6.753043 10.705006 12.721874 8.011654 9.059236 39 H 7.106787 9.642634 9.787607 5.758631 7.679990 40 H 4.915175 7.283312 7.966995 3.581792 5.776655 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587612 5.970603 5.889385 43 H 7.269892 2.557584 4.499277 5.745250 5.020580 44 H 3.696834 2.323797 6.411206 3.345480 2.051442 45 H 3.624972 3.890336 6.706616 2.569248 2.057723 46 H 4.223788 4.805380 5.409644 2.567364 5.213726 47 H 3.538322 4.576948 6.401331 3.903325 5.931489 48 H 4.648425 3.724851 4.678739 3.271836 5.180259 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688056 0.000000 9 N 9.806967 12.012230 7.606818 0.000000 10 C 1.318931 1.355931 6.152070 10.862967 0.000000 11 C 2.201372 1.318656 5.760540 11.720518 2.082946 12 C 2.440303 3.587315 3.289153 9.910077 3.468032 13 C 3.198320 4.419682 2.953893 9.960673 4.224031 14 C 4.643578 5.818271 2.463265 10.008189 5.715099 15 C 5.691043 6.889047 3.133097 10.287460 6.726721 16 C 4.971780 6.463468 1.301534 8.865648 6.189105 17 C 6.463484 8.097460 2.300813 7.744383 7.715986 18 C 5.740846 7.617401 1.376349 6.843740 7.045118 19 C 8.882417 11.095650 6.465062 1.159412 9.992813 20 C 6.220472 8.289006 2.455743 5.377785 7.515802 21 C 7.228964 9.254547 3.729603 4.819513 8.482165 22 C 7.971767 10.079785 4.867798 3.501345 9.180902 23 C 7.830739 10.036683 5.070828 2.586424 9.011682 24 C 6.910953 9.155659 4.228669 3.501574 8.108594 25 C 6.047338 8.245379 2.849238 4.820629 7.316294 26 C 3.621357 4.165714 4.409968 11.310401 4.258610 27 C 4.000769 4.543353 5.167454 11.524443 4.470018 28 C 4.963090 4.962412 6.510141 12.848783 5.124615 29 C 5.550483 5.068359 7.178638 13.908679 5.572911 30 C 5.280162 4.722957 6.658393 13.740030 5.398811 31 C 4.366473 4.258725 5.336325 12.503060 4.761971 32 H 2.094528 2.144695 6.882992 10.891807 1.077439 33 H 3.224365 2.146996 6.088918 12.467802 3.140531 34 H 3.497289 5.417270 1.961385 8.143442 4.744552 35 H 5.063412 5.866759 3.314893 10.914416 6.005926 36 H 7.351061 8.954537 3.340553 7.705684 8.581978 37 H 7.624778 9.511832 4.075894 5.620153 8.857925 38 H 8.841353 10.899462 5.825720 3.483151 10.018328 39 H 7.088688 9.347341 4.861800 3.484095 8.220999 40 H 5.505062 7.690729 2.492030 5.632001 6.768360 41 H 3.954489 4.918851 4.919465 10.749430 4.542457 42 H 6.461846 5.754184 8.247113 14.916534 6.338696 43 H 6.035425 5.191732 7.413518 14.629834 6.057286 44 H 3.283756 3.899732 3.763629 10.633753 4.107080 45 H 2.618419 4.195357 2.695665 8.930879 3.814474 46 H 5.622650 7.074706 2.924646 9.531968 6.711129 47 H 6.651958 7.841417 3.442851 10.486347 7.718236 48 H 5.879916 6.795550 4.132819 11.228173 6.761120 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866807 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054217 4.644516 4.772241 3.903889 4.682938 18 C 6.703041 4.263519 4.238405 3.656517 4.326021 19 C 10.730340 8.835948 8.881190 8.881435 9.192133 20 C 7.544408 5.242679 5.249832 4.912719 5.438199 21 C 8.531333 6.309978 6.508879 6.131035 6.725142 22 C 9.485427 7.381128 7.567854 7.321313 7.829426 23 C 9.563959 7.548615 7.585049 7.508324 7.869329 24 C 8.698309 6.686764 6.541411 6.558245 6.809059 25 C 7.652518 5.486597 5.287219 5.200080 5.508862 26 C 3.289624 2.527682 1.516853 2.516190 3.004268 27 C 4.022659 3.635847 2.525830 3.555054 3.567992 28 C 4.603174 4.771013 3.793503 4.696193 4.572107 29 C 4.614866 5.106157 4.334260 5.072569 5.081137 30 C 3.982042 4.384016 3.832055 4.406792 4.702412 31 C 3.266227 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118991 6.635855 7.563643 33 H 1.077243 2.824374 3.702346 4.709077 5.898134 34 H 4.704613 2.636445 1.919520 2.479564 3.009418 35 H 4.634446 2.753590 2.157481 1.089609 2.153866 36 H 7.918841 5.584719 5.821986 4.936894 5.688612 37 H 8.707591 6.489494 6.815488 6.306815 7.009140 38 H 10.311751 8.253910 8.534818 8.253653 8.805300 39 H 9.001685 7.130994 6.870023 7.025361 7.144852 40 H 7.110011 4.979872 4.552424 4.566405 4.737578 41 H 4.531198 3.894719 2.722396 3.780375 3.654315 42 H 5.438251 6.153160 5.413612 6.115856 6.037389 43 H 4.437417 5.042185 4.676268 5.095383 5.453641 44 H 2.639258 1.086292 2.183255 2.663876 4.134558 45 H 3.272454 1.087350 2.157229 2.846453 4.213100 46 H 6.183633 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818366 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140544 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530315 10.534418 7.363127 28 C 6.071583 8.466925 7.874921 11.877299 8.739326 29 C 6.522917 8.911643 8.507867 12.898902 9.517926 30 C 5.829158 8.135074 7.910537 12.682325 9.047119 31 C 4.500094 6.782019 6.560215 11.426451 7.714711 32 H 7.059189 8.501309 7.732645 10.104554 8.038582 33 H 5.474151 7.182685 7.017646 11.440410 8.010784 34 H 2.470421 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825384 2.718490 2.721968 4.570563 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102675 6.268745 9.801508 6.920583 42 H 7.580111 9.971405 9.579875 13.921222 10.586381 43 H 6.474588 8.684630 8.601609 13.555097 9.809003 44 H 3.044623 4.662563 4.599605 9.535415 5.744021 45 H 2.631749 3.929842 3.455190 7.854331 4.314519 46 H 2.745161 4.782408 4.140498 8.473151 5.014425 47 H 2.699094 4.526501 4.395807 9.382228 5.560876 48 H 3.427876 5.713616 5.374983 10.150574 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999617 7.885097 6.674493 27 C 8.706688 9.619031 9.369457 8.139126 7.046834 28 C 10.083674 11.000516 10.733007 9.484334 8.412927 29 C 10.820417 11.834012 11.694288 10.505171 9.356470 30 C 10.279630 11.387081 11.407703 10.316556 9.085718 31 C 8.923640 10.050477 10.126515 9.085008 7.826027 32 H 8.965841 9.529515 9.243805 8.345739 7.704928 33 H 8.978221 10.028554 10.214737 9.380384 8.252632 34 H 5.149307 6.027678 5.844191 4.703428 3.517939 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286477 9.087160 8.705453 7.418703 6.423835 42 H 11.894978 12.899913 12.734424 11.525899 10.396913 43 H 10.990495 12.148157 12.253546 11.212362 9.951688 44 H 6.707962 7.877701 8.206649 7.445518 6.197688 45 H 5.310471 6.355989 6.568123 5.796671 4.630899 46 H 6.362755 7.338488 7.212655 6.061750 4.842042 47 H 6.749226 7.894679 8.044745 7.085138 5.784560 48 H 7.780713 8.868344 8.852771 7.736752 6.467206 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138738 5.137753 5.713028 6.259805 6.255368 33 H 3.393787 4.307333 4.736963 4.448349 3.557888 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709668 3.938213 4.876674 4.949810 4.038893 36 H 7.234997 8.256614 9.528872 9.938511 9.113510 37 H 8.326251 9.154273 10.513628 11.135756 10.472772 38 H 10.034519 10.646484 12.028877 12.830312 12.335241 39 H 8.101099 8.172871 9.469765 10.584741 10.536170 40 H 5.845680 6.097737 7.445944 8.444768 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197630 5.176195 5.236975 4.263418 45 H 3.443758 4.433336 5.668853 6.124757 5.451767 46 H 3.360044 3.611743 4.716636 5.485264 5.324353 47 H 3.995958 4.611080 5.522626 5.913001 5.448146 48 H 2.664146 3.038887 3.795300 4.214919 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717739 0.000000 33 H 2.931952 4.152748 0.000000 34 H 4.416208 5.388156 5.246166 0.000000 35 H 2.804243 7.004621 4.399275 3.488798 0.000000 36 H 7.763651 9.348727 8.016770 5.250623 5.199769 37 H 9.098695 9.414673 9.050798 5.696860 6.828818 38 H 10.984091 10.350843 10.832941 7.057688 8.936626 39 H 9.377378 8.349997 9.752855 4.963951 8.038071 40 H 7.067291 7.169660 7.724685 2.691067 5.585016 41 H 3.358320 5.064685 5.006606 3.154340 4.414025 42 H 3.376735 6.943400 5.222116 6.904326 5.947148 43 H 2.129379 6.934097 3.784999 6.532446 4.530451 44 H 2.971938 5.153367 2.541335 3.533707 2.451206 45 H 4.131001 4.682236 3.705230 2.395408 3.255557 46 H 4.353278 7.438481 6.391909 2.552963 3.054030 47 H 4.500954 8.579705 6.691636 3.837356 2.508586 48 H 3.199575 7.595323 5.774878 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175929 8.844837 10.138310 7.348475 5.422741 42 H 10.993714 12.213761 13.900985 11.566758 9.466289 43 H 9.610307 11.099071 13.062638 11.485730 9.182443 44 H 5.522583 6.719451 8.685136 7.983117 5.777185 45 H 4.826470 5.503107 7.206578 6.318469 4.272222 46 H 5.800025 6.802175 8.358549 6.287345 3.970849 47 H 5.429672 6.936637 8.818348 7.499761 5.133091 48 H 6.718202 8.072416 9.857036 7.990539 5.625136 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657598 6.246440 4.715539 0.000000 45 H 4.478312 7.181640 6.118506 1.767090 0.000000 46 H 3.371527 6.436931 6.187933 4.651630 4.331889 47 H 4.720231 6.816444 6.074747 4.766734 4.906391 48 H 3.315814 5.104015 4.705301 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469368526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070848296 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 2.59D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2542. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000162 0.000005688 0.000002206 2 9 0.000002916 0.000004286 0.000001990 3 9 -0.000002729 -0.000002420 -0.000001284 4 8 -0.000001091 -0.000001335 -0.000000622 5 7 0.000004697 -0.000001297 0.000000060 6 7 0.000004531 -0.000003671 -0.000000812 7 7 0.000007418 -0.000003083 -0.000000340 8 7 -0.000001453 0.000001268 0.000000260 9 7 -0.000003603 -0.000007492 -0.000003286 10 6 0.000006265 -0.000004694 -0.000001066 11 6 0.000006465 -0.000000966 0.000000475 12 6 0.000003171 0.000000591 0.000000605 13 6 0.000000244 0.000000815 0.000000283 14 6 -0.000001133 0.000003167 0.000001102 15 6 -0.000004049 0.000003397 0.000000814 16 6 -0.000000943 0.000003182 0.000001084 17 6 -0.000000282 0.000004064 0.000001538 18 6 -0.000001118 0.000001688 0.000000554 19 6 -0.000003369 -0.000005784 -0.000002816 20 6 -0.000001623 -0.000000243 -0.000000284 21 6 -0.000000858 -0.000000035 -0.000000076 22 6 -0.000001280 -0.000001911 -0.000000926 23 6 -0.000002635 -0.000004021 -0.000001803 24 6 -0.000003467 -0.000004243 -0.000001945 25 6 -0.000002882 -0.000002383 -0.000001273 26 6 0.000000140 0.000000873 0.000000311 27 6 -0.000001321 -0.000000831 -0.000000434 28 6 -0.000001340 -0.000000756 -0.000000443 29 6 -0.000000082 0.000001045 0.000000372 30 6 0.000001336 0.000002738 0.000001274 31 6 0.000001494 0.000002566 0.000001209 32 1 0.000006583 -0.000006691 -0.000001775 33 1 0.000006866 0.000000878 0.000001171 34 1 -0.000001320 -0.000001184 -0.000000628 35 1 -0.000000101 0.000004746 0.000001830 36 1 0.000000132 0.000004848 0.000001896 37 1 0.000000157 0.000001594 0.000000621 38 1 -0.000000789 -0.000001686 -0.000000775 39 1 -0.000004463 -0.000005852 -0.000002808 40 1 -0.000003532 -0.000002532 -0.000001418 41 1 -0.000002291 -0.000002259 -0.000001155 42 1 -0.000000180 0.000001054 0.000000373 43 1 0.000002417 0.000004161 0.000001891 44 1 0.000004100 0.000002343 0.000001411 45 1 0.000003137 0.000000076 0.000000401 46 1 -0.000005059 0.000001764 0.000000062 47 1 -0.000004999 0.000005044 0.000001334 48 1 -0.000004238 0.000003496 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007492 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000035 Search for a local minimum. Step number 212 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 212 DE= 3.96D-11 DEPred=-1.29D-12 R=-3.06D+01 Trust test=-3.06D+01 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-3.02495174D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003520 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 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=-1.639577D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103205 6.706967 2 9 0 -1.697974 11.030850 3.033310 3 9 0 2.321152 9.169681 -0.074234 4 8 0 1.177311 8.315312 4.492346 5 7 0 1.079638 11.286673 4.980770 6 7 0 2.365439 11.070331 5.325518 7 7 0 2.158573 13.025061 4.211876 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577038 4.014992 12.028588 10 6 0 2.968297 12.140098 4.844124 11 6 0 0.977251 12.448362 4.315564 12 6 0 0.046909 10.313806 5.240854 13 6 0 0.063482 9.133611 4.239506 14 6 0 -1.258128 8.319258 4.395881 15 6 0 -1.262495 7.089581 3.487096 16 6 0 -1.427896 7.895382 5.824324 17 6 0 -2.170518 7.374879 8.072299 18 6 0 -0.877200 7.027848 7.795478 19 6 0 2.820721 4.525140 11.313067 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209354 6.270756 10.078597 22 6 0 0.686378 5.659847 10.934075 23 6 0 1.889803 5.153193 10.432555 24 6 0 2.181348 5.264810 9.070375 25 6 0 1.275689 5.875463 8.223209 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995014 28 6 0 1.317708 9.627940 0.693632 29 6 0 0.424067 10.533385 0.153380 30 6 0 -0.604301 11.000352 0.960178 31 6 0 -0.697944 10.542407 2.259038 32 1 0 4.028990 12.289454 4.960299 33 1 0 0.037487 12.824261 3.946788 34 1 0 0.991857 7.854071 5.328293 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727345 7.232256 8.982030 37 1 0 -1.127547 6.672563 10.482522 38 1 0 0.464513 5.577964 11.988017 39 1 0 3.110643 4.872255 8.683967 40 1 0 1.494873 5.956649 7.169164 41 1 0 1.937679 8.464727 2.381707 42 1 0 0.534557 10.864824 -0.868154 43 1 0 -1.328847 11.713567 0.596329 44 1 0 -0.907562 10.831522 5.209441 45 1 0 0.199131 9.921042 6.243299 46 1 0 -0.412073 6.452172 3.721670 47 1 0 -2.178023 6.518112 3.627610 48 1 0 -1.197660 7.387405 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382589 3.401937 5.619260 3.012820 0.000000 6 N 6.201954 4.665522 5.724662 3.113833 1.348680 7 N 7.487682 4.498761 5.767247 4.819054 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523561 9 N 9.328373 12.568335 13.214627 9.002577 10.430056 10 C 7.364364 5.126749 5.782077 4.237967 2.077026 11 C 6.297004 3.287909 5.641466 4.141663 1.342573 12 C 3.966826 2.903794 5.893333 2.414964 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752982 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955945 4.301182 17 C 1.711870 6.243463 9.474303 4.990836 5.951739 18 C 2.538386 6.275025 8.760666 4.097470 5.467119 19 C 8.171588 11.458501 12.308207 7.974236 9.425904 20 C 3.975442 7.546963 9.488463 4.771020 6.242615 21 C 4.688198 8.631949 10.857588 6.108130 7.266963 22 C 6.059624 9.846568 11.669374 6.984869 8.201077 23 C 6.749036 10.107810 11.256591 6.767032 8.246083 24 C 6.283986 9.205570 9.944418 5.592138 7.362164 25 C 4.971895 7.896566 8.988461 4.458911 6.311342 26 C 5.204106 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613479 2.343370 2.640426 3.661738 28 C 7.503055 4.066521 1.344068 4.021558 4.603002 29 C 7.740920 3.611721 2.347430 4.930908 4.929596 30 C 6.833822 2.344127 3.602726 4.781191 4.368386 31 C 5.531201 1.355778 4.055056 3.669359 3.334900 32 H 8.283849 6.172154 6.164107 4.913742 3.115231 33 H 6.208940 2.657554 5.894039 4.682676 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442370 7.132755 10.547837 6.047860 6.851387 37 H 4.410474 8.649325 11.383068 6.625195 7.512054 38 H 6.753046 10.705003 12.721849 8.011632 9.059208 39 H 7.106784 9.642666 9.787607 5.758655 7.680065 40 H 4.915170 7.283342 7.967002 3.581828 5.776732 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587612 5.970603 5.889396 43 H 7.269886 2.557583 4.499277 5.745251 5.020594 44 H 3.696808 2.323796 6.411203 3.345480 2.051443 45 H 3.624930 3.890336 6.706619 2.569249 2.057722 46 H 4.223804 4.805380 5.409645 2.567367 5.213725 47 H 3.538353 4.576947 6.401331 3.903327 5.931490 48 H 4.648442 3.724850 4.678739 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688063 0.000000 9 N 9.806983 12.012259 7.606816 0.000000 10 C 1.318931 1.355931 6.152072 10.862985 0.000000 11 C 2.201372 1.318656 5.760551 11.720552 2.082946 12 C 2.440303 3.587314 3.289166 9.910106 3.468032 13 C 3.198329 4.419678 2.953897 9.960680 4.224035 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889045 3.133084 10.287433 6.726727 16 C 4.971770 6.463464 1.301534 8.865646 6.189097 17 C 6.463442 8.097435 2.300813 7.744383 7.715947 18 C 5.740826 7.617394 1.376349 6.843739 7.045100 19 C 8.882429 11.095675 6.465060 1.159412 9.992827 20 C 6.220461 8.289009 2.455742 5.377784 7.515793 21 C 7.228917 9.254519 3.729601 4.819513 8.482119 22 C 7.971731 10.079767 4.867795 3.501345 9.180867 23 C 7.830745 10.036702 5.070826 2.586423 9.011690 24 C 6.911000 9.155710 4.228669 3.501574 8.108642 25 C 6.047382 8.245425 2.849238 4.820629 7.316338 26 C 3.621381 4.165714 4.409970 11.310403 4.258627 27 C 4.000797 4.543347 5.167452 11.524436 4.470037 28 C 4.963124 4.962411 6.510139 12.848774 5.124642 29 C 5.550518 5.068368 7.178637 13.908675 5.572944 30 C 5.280194 4.722972 6.658395 13.740035 5.398843 31 C 4.366499 4.258737 5.336328 12.503068 4.761996 32 H 2.094528 2.144695 6.882991 10.891817 1.077439 33 H 3.224364 2.146997 6.088931 12.467844 3.140531 34 H 3.497293 5.417264 1.961384 8.143442 4.744550 35 H 5.063418 5.866764 3.314894 10.914416 6.005932 36 H 7.351010 8.954505 3.340554 7.705683 8.581930 37 H 7.624697 9.511772 4.075890 5.620153 8.857845 38 H 8.841296 10.899425 5.825717 3.483151 10.018271 39 H 7.088770 9.347421 4.861800 3.484094 8.221083 40 H 5.505148 7.690806 2.492032 5.632002 6.768443 41 H 3.954513 4.918838 4.919461 10.749416 4.542469 42 H 6.461883 5.754195 8.247112 14.916529 6.338732 43 H 6.035455 5.191752 7.413521 14.629843 6.057320 44 H 3.283753 3.899734 3.763649 10.633790 4.107080 45 H 2.618411 4.195357 2.695680 8.930915 3.814470 46 H 5.622659 7.074701 2.924628 9.531933 6.711133 47 H 6.651965 7.841417 3.442836 10.486314 7.718241 48 H 5.879931 6.795550 4.132807 11.228145 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503811 1.499648 2.477763 17 C 7.054200 4.644497 4.772232 3.903890 4.682947 18 C 6.703041 4.263520 4.238403 3.656515 4.326016 19 C 10.730371 8.835975 8.881196 8.881430 9.192107 20 C 7.544418 5.242690 5.249834 4.912716 5.438186 21 C 8.531318 6.309966 6.508868 6.131031 6.725137 22 C 9.485422 7.381126 7.567847 7.321308 7.829416 23 C 9.563985 7.548638 7.585053 7.508320 7.869306 24 C 8.698361 6.686809 6.541428 6.558242 6.809028 25 C 7.652565 5.486642 5.287237 5.200077 5.508832 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022643 3.635847 2.525830 3.555054 3.567992 28 C 4.603160 4.771014 3.793503 4.696193 4.572107 29 C 4.614859 5.106159 4.334260 5.072569 5.081136 30 C 3.982042 4.384018 3.832055 4.406792 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702331 4.709072 5.898121 34 H 4.704608 2.636450 1.919521 2.479561 3.009411 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918819 5.584696 5.821976 4.936895 5.688624 37 H 8.707548 6.489459 6.815465 6.306810 7.009145 38 H 10.311731 8.253896 8.534804 8.253649 8.805294 39 H 9.001761 7.131057 6.870050 7.025359 7.144812 40 H 7.110084 4.979939 4.552457 4.566403 4.737535 41 H 4.531178 3.894719 2.722396 3.780376 3.654317 42 H 5.438244 6.153162 5.413612 6.115855 6.037388 43 H 4.437423 5.042187 4.676268 5.095383 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213097 46 H 6.183625 4.175021 2.772079 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163464 1.088353 48 H 5.818359 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530310 10.534410 7.363121 28 C 6.071582 8.466920 7.874917 11.877290 8.739320 29 C 6.522917 8.911639 8.507864 12.898898 9.517923 30 C 5.829157 8.135070 7.910537 12.682329 9.047120 31 C 4.500093 6.782013 6.560215 11.426458 7.714714 32 H 7.059180 8.501264 7.732622 10.104560 8.038566 33 H 5.474152 7.182680 7.017654 11.440449 8.010803 34 H 2.470417 4.214240 3.203595 7.088304 3.802830 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102668 6.268739 9.801495 6.920574 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684627 8.601609 13.555104 9.809006 44 H 3.044627 4.662553 4.599614 9.535450 5.744040 45 H 2.631740 3.929812 3.455188 7.854364 4.314533 46 H 2.745160 4.782415 4.140490 8.473117 5.014406 47 H 2.699095 4.526518 4.395804 9.382198 5.560862 48 H 3.427877 5.713624 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885109 6.674505 27 C 8.706672 9.619016 9.369450 8.139129 7.046839 28 C 10.083659 11.000501 10.732999 9.484335 8.412930 29 C 10.820405 11.834001 11.694284 10.505176 9.356476 30 C 10.279622 11.387075 11.407706 10.316568 9.085730 31 C 8.923633 10.050473 10.126521 9.085024 7.826042 32 H 8.965782 9.529467 9.243804 8.345785 7.704968 33 H 8.978220 10.028563 10.214770 9.380436 8.252680 34 H 5.149290 6.027664 5.844189 4.703439 3.517953 35 H 6.802467 8.064202 8.377845 7.511501 6.139669 36 H 2.909848 4.235146 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087140 8.705441 7.418701 6.423836 42 H 11.894966 12.899901 12.734419 11.525903 10.396917 43 H 10.990489 12.148154 12.253552 11.212376 9.951702 44 H 6.707963 7.877710 8.206680 7.445567 6.197735 45 H 5.310457 6.355988 6.568152 5.796727 4.630954 46 H 6.362745 7.338471 7.212625 6.061708 4.842003 47 H 6.749228 7.894672 8.044718 7.085096 5.784519 48 H 7.780707 8.868332 8.852747 7.736720 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138761 5.137782 5.713068 6.259850 6.255409 33 H 3.393760 4.307297 4.736925 4.448315 3.557862 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256608 9.528867 9.938507 9.113506 37 H 8.326230 9.154250 10.513605 11.135737 10.472755 38 H 10.034504 10.646463 12.028856 12.830295 12.335230 39 H 8.101120 8.172882 9.469773 10.584753 10.536190 40 H 5.845705 6.097754 7.445957 8.444783 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485264 5.324353 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664145 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717770 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388155 5.246157 0.000000 35 H 2.804243 7.004629 4.399275 3.488797 0.000000 36 H 7.763645 9.348670 8.016763 5.250611 5.199771 37 H 9.098678 9.414578 9.050774 5.696834 6.828816 38 H 10.984081 10.350769 10.832938 7.057669 8.936626 39 H 9.377402 8.350084 9.752925 4.963973 8.038073 40 H 7.067316 7.169745 7.724751 2.691104 5.585017 41 H 3.358320 5.064707 5.006571 3.154338 4.414026 42 H 3.376735 6.943450 5.222082 6.904325 5.947149 43 H 2.129379 6.934140 3.784982 6.532446 4.530451 44 H 2.971936 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395416 3.255551 46 H 4.353278 7.438488 6.391893 2.552954 3.054030 47 H 4.500952 8.579712 6.691627 3.837349 2.508585 48 H 3.199574 7.595339 5.774861 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844811 10.138285 7.348482 5.422755 42 H 10.993711 12.213742 13.900969 11.566768 9.466301 43 H 9.610303 11.099056 13.062630 11.485752 9.182464 44 H 5.522568 6.719429 8.685135 7.983181 5.777248 45 H 4.826436 5.503063 7.206562 6.318545 4.272304 46 H 5.800035 6.802176 8.358537 6.287293 3.970794 47 H 5.429693 6.936655 8.818349 7.499705 5.133032 48 H 6.718214 8.072419 9.857028 7.990499 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181643 6.118507 1.767090 0.000000 46 H 3.371530 6.436932 6.187932 4.651632 4.331886 47 H 4.720232 6.816443 6.074744 4.766735 4.906386 48 H 3.315815 5.104013 4.705299 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468633654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070113444 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 0.000014 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2171. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1365 21. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2004 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000059 0.000005696 0.000002194 2 9 0.000002894 0.000004280 0.000002012 3 9 -0.000002725 -0.000002432 -0.000001278 4 8 -0.000001041 -0.000001340 -0.000000696 5 7 0.000004758 -0.000001226 0.000000188 6 7 0.000004613 -0.000003779 -0.000001009 7 7 0.000007450 -0.000003047 -0.000000183 8 7 -0.000001507 0.000001255 0.000000356 9 7 -0.000003633 -0.000007448 -0.000003312 10 6 0.000006245 -0.000004677 -0.000001045 11 6 0.000006382 -0.000001025 0.000000329 12 6 0.000003128 0.000000597 0.000000622 13 6 0.000000242 0.000000749 0.000000334 14 6 -0.000001120 0.000003222 0.000001078 15 6 -0.000004063 0.000003371 0.000000809 16 6 -0.000000834 0.000003144 0.000001149 17 6 -0.000000222 0.000003973 0.000001475 18 6 -0.000001064 0.000001754 0.000000551 19 6 -0.000003185 -0.000005929 -0.000002642 20 6 -0.000001639 -0.000000228 -0.000000342 21 6 -0.000000867 -0.000000047 -0.000000121 22 6 -0.000001427 -0.000001873 -0.000000885 23 6 -0.000002675 -0.000003986 -0.000001861 24 6 -0.000003422 -0.000004202 -0.000002069 25 6 -0.000002945 -0.000002331 -0.000001274 26 6 0.000000129 0.000000891 0.000000385 27 6 -0.000001254 -0.000000863 -0.000000493 28 6 -0.000001406 -0.000000693 -0.000000444 29 6 -0.000000052 0.000001009 0.000000387 30 6 0.000001398 0.000002728 0.000001219 31 6 0.000001449 0.000002647 0.000001197 32 1 0.000006583 -0.000006704 -0.000001789 33 1 0.000006849 0.000000909 0.000001182 34 1 -0.000001321 -0.000001198 -0.000000582 35 1 -0.000000138 0.000004772 0.000001822 36 1 0.000000118 0.000004870 0.000001878 37 1 0.000000151 0.000001544 0.000000628 38 1 -0.000000795 -0.000001714 -0.000000756 39 1 -0.000004428 -0.000005834 -0.000002801 40 1 -0.000003504 -0.000002518 -0.000001390 41 1 -0.000002293 -0.000002278 -0.000001158 42 1 -0.000000192 0.000001051 0.000000400 43 1 0.000002423 0.000004161 0.000001901 44 1 0.000004057 0.000002341 0.000001386 45 1 0.000003122 0.000000085 0.000000410 46 1 -0.000005051 0.000001772 0.000000070 47 1 -0.000004998 0.000005040 0.000001334 48 1 -0.000004250 0.000003509 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007450 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000119 RMS 0.000000027 Search for a local minimum. Step number 213 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 213 DE= 4.18D-11 DEPred=-1.64D-11 R=-2.55D+00 Trust test=-2.55D+00 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-2.12396514D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. 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 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 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-0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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=-1.139537D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103177 6.706957 2 9 0 -1.697963 11.030863 3.033326 3 9 0 2.321134 9.169678 -0.074246 4 8 0 1.177306 8.315294 4.492334 5 7 0 1.079656 11.286658 4.980767 6 7 0 2.365461 11.070302 5.325486 7 7 0 2.158588 13.025051 4.211878 8 7 0 -0.480508 7.326301 6.511775 9 7 0 3.577046 4.015034 12.028608 10 6 0 2.968318 12.140072 4.844096 11 6 0 0.977264 12.448357 4.315579 12 6 0 0.046924 10.313795 5.240857 13 6 0 0.063483 9.133604 4.239504 14 6 0 -1.258132 8.319261 4.395881 15 6 0 -1.262513 7.089587 3.487090 16 6 0 -1.427899 7.895378 5.824323 17 6 0 -2.170531 7.374851 8.072289 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820727 4.525173 11.313083 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209378 6.270724 10.078592 22 6 0 0.686358 5.659824 10.934074 23 6 0 1.889805 5.153214 10.432565 24 6 0 2.181370 5.264864 9.070393 25 6 0 1.275708 5.875505 8.223222 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221329 9.171602 1.995007 28 6 0 1.317698 9.627941 0.693627 29 6 0 0.424061 10.533396 0.153384 30 6 0 -0.604299 11.000367 0.960188 31 6 0 -0.697940 10.542416 2.259047 32 1 0 4.029014 12.289419 4.960254 33 1 0 0.037496 12.824269 3.946826 34 1 0 0.991856 7.854058 5.328285 35 1 0 -2.085135 8.975086 4.125313 36 1 0 -2.727362 7.232217 8.982015 37 1 0 -1.127589 6.672496 10.482509 38 1 0 0.464476 5.577916 11.988011 39 1 0 3.110683 4.872342 8.683993 40 1 0 1.494909 5.956717 7.169183 41 1 0 1.937667 8.464713 2.381693 42 1 0 0.534550 10.864839 -0.868149 43 1 0 -1.328841 11.713589 0.596347 44 1 0 -0.907544 10.831516 5.209453 45 1 0 0.199153 9.921027 6.243299 46 1 0 -0.412094 6.452172 3.721656 47 1 0 -2.178044 6.518125 3.627607 48 1 0 -1.197683 7.387416 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382617 3.401930 5.619255 3.012824 0.000000 6 N 6.201989 4.665509 5.724635 3.113828 1.348680 7 N 7.487709 4.498750 5.767251 4.819064 2.185702 8 N 2.551101 5.225474 7.390731 2.793670 4.523552 9 N 9.328374 12.568320 13.214641 9.002578 10.430030 10 C 7.364396 5.126735 5.782057 4.237970 2.077026 11 C 6.297027 3.287903 5.641479 4.141675 1.342573 12 C 3.966852 2.903793 5.893331 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752966 3.991136 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474307 4.990844 5.951761 18 C 2.538386 6.275022 8.760671 4.097475 5.467123 19 C 8.171589 11.458487 12.308220 7.974237 9.425881 20 C 3.975443 7.546956 9.488471 4.771024 6.242610 21 C 4.688197 8.631951 10.857603 6.108145 7.266982 22 C 6.059623 9.846566 11.669390 6.984881 8.201086 23 C 6.749036 10.107798 11.256603 6.767034 8.246065 24 C 6.283988 9.205550 9.944422 5.592128 7.362121 25 C 4.971897 7.896547 8.988463 4.458899 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929588 30 C 6.833828 2.344127 3.602726 4.781191 4.368377 31 C 5.531209 1.355778 4.055056 3.669359 3.334892 32 H 8.283884 6.172138 6.164075 4.913742 3.115231 33 H 6.208957 2.657557 5.894070 4.682692 2.125883 34 H 4.138781 4.753320 5.717095 0.972596 3.451264 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047870 6.851413 37 H 4.410473 8.649336 11.383087 6.625219 7.512096 38 H 6.753044 10.705006 12.721870 8.011650 9.059230 39 H 7.106786 9.642639 9.787606 5.758634 7.680001 40 H 4.915174 7.283317 7.966996 3.581798 5.776667 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889388 43 H 7.269892 2.557584 4.499277 5.745250 5.020584 44 H 3.696832 2.323796 6.411205 3.345480 2.051442 45 H 3.624964 3.890336 6.706617 2.569249 2.057723 46 H 4.223790 4.805379 5.409644 2.567364 5.213725 47 H 3.538326 4.576948 6.401332 3.903326 5.931490 48 H 4.648427 3.724850 4.678741 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688057 0.000000 9 N 9.806966 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862965 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289155 9.910081 3.468032 13 C 3.198322 4.419681 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715100 15 C 5.691045 6.889047 3.133095 10.287456 6.726723 16 C 4.971777 6.463467 1.301534 8.865647 6.189103 17 C 6.463475 8.097456 2.300813 7.744383 7.715978 18 C 5.740840 7.617398 1.376349 6.843739 7.045113 19 C 8.882415 11.095651 6.465062 1.159412 9.992811 20 C 6.220467 8.289005 2.455742 5.377784 7.515797 21 C 7.228953 9.254541 3.729603 4.819513 8.482154 22 C 7.971758 10.079779 4.867797 3.501345 9.180892 23 C 7.830737 10.036683 5.070827 2.586423 9.011679 24 C 6.910957 9.155664 4.228669 3.501574 8.108598 25 C 6.047343 8.245384 2.849238 4.820629 7.316298 26 C 3.621362 4.165715 4.409969 11.310401 4.258615 27 C 4.000774 4.543351 5.167454 11.524441 4.470022 28 C 4.963097 4.962413 6.510141 12.848781 5.124621 29 C 5.550491 5.068363 7.178638 13.908677 5.572920 30 C 5.280170 4.722962 6.658393 13.740030 5.398820 31 C 4.366480 4.258730 5.336325 12.503061 4.761978 32 H 2.094528 2.144695 6.882990 10.891802 1.077439 33 H 3.224364 2.146997 6.088920 12.467808 3.140531 34 H 3.497288 5.417268 1.961385 8.143442 4.744550 35 H 5.063413 5.866761 3.314893 10.914415 6.005928 36 H 7.351051 8.954531 3.340553 7.705684 8.581968 37 H 7.624761 9.511820 4.075893 5.620153 8.857908 38 H 8.841340 10.899453 5.825719 3.483151 10.018315 39 H 7.088698 9.347351 4.861799 3.484095 8.221009 40 H 5.505074 7.690739 2.492030 5.632001 6.768371 41 H 3.954494 4.918848 4.919464 10.749427 4.542459 42 H 6.461855 5.754188 8.247113 14.916533 6.338706 43 H 6.035432 5.191739 7.413518 14.629835 6.057296 44 H 3.283755 3.899732 3.763634 10.633760 4.107080 45 H 2.618417 4.195357 2.695667 8.930885 3.814473 46 H 5.622651 7.074705 2.924644 9.531963 6.711130 47 H 6.651959 7.841418 3.442848 10.486341 7.718237 48 H 5.879920 6.795551 4.132817 11.228169 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439240 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054215 4.644513 4.772240 3.903889 4.682939 18 C 6.703040 4.263519 4.238405 3.656516 4.326021 19 C 10.730343 8.835952 8.881191 8.881434 9.192129 20 C 7.544409 5.242681 5.249833 4.912718 5.438197 21 C 8.531330 6.309976 6.508877 6.131035 6.725141 22 C 9.485425 7.381127 7.567852 7.321312 7.829425 23 C 9.563962 7.548619 7.585049 7.508323 7.869326 24 C 8.698316 6.686771 6.541413 6.558245 6.809055 25 C 7.652524 5.486605 5.287222 5.200079 5.508858 26 C 3.289622 2.527682 1.516853 2.516190 3.004268 27 C 4.022654 3.635846 2.525830 3.555054 3.567992 28 C 4.603170 4.771013 3.793503 4.696193 4.572107 29 C 4.614865 5.106157 4.334260 5.072569 5.081137 30 C 3.982043 4.384016 3.832055 4.406792 4.702412 31 C 3.266228 3.081928 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824373 3.702343 4.709077 5.898132 34 H 4.704611 2.636446 1.919520 2.479564 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918838 5.584716 5.821985 4.936894 5.688614 37 H 8.707583 6.489488 6.815484 6.306815 7.009141 38 H 10.311747 8.253907 8.534815 8.253652 8.805299 39 H 9.001696 7.131004 6.870027 7.025361 7.144846 40 H 7.110021 4.979883 4.552429 4.566404 4.737571 41 H 4.531192 3.894718 2.722396 3.780376 3.654316 42 H 5.438249 6.153160 5.413612 6.115856 6.037389 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183631 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818365 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258272 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071583 8.466924 7.874921 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135073 7.910537 12.682325 9.047119 31 C 4.500093 6.782018 6.560215 11.426452 7.714712 32 H 7.059187 8.501300 7.732639 10.104549 8.038575 33 H 5.474153 7.182686 7.017648 11.440416 8.010787 34 H 2.470421 4.214248 3.203601 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971404 9.579875 13.921220 10.586380 43 H 6.474588 8.684630 8.601609 13.555098 9.809003 44 H 3.044625 4.662564 4.599608 9.535422 5.744025 45 H 2.631747 3.929837 3.455190 7.854336 4.314521 46 H 2.745161 4.782409 4.140497 8.473146 5.014422 47 H 2.699094 4.526504 4.395806 9.382223 5.560874 48 H 3.427876 5.713617 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999617 7.885098 6.674495 27 C 8.706685 9.619028 9.369456 8.139126 7.046835 28 C 10.083671 11.000513 10.733006 9.484333 8.412927 29 C 10.820415 11.834010 11.694287 10.505171 9.356471 30 C 10.279629 11.387080 11.407703 10.316558 9.085719 31 C 8.923638 10.050476 10.126516 9.085011 7.826029 32 H 8.965826 9.529502 9.243800 8.345742 7.704930 33 H 8.978221 10.028556 10.214742 9.380391 8.252639 34 H 5.149304 6.027675 5.844190 4.703429 3.517941 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087156 8.705450 7.418702 6.423835 42 H 11.894976 12.899910 12.734423 11.525899 10.396913 43 H 10.990494 12.148156 12.253547 11.212364 9.951690 44 H 6.707964 7.877703 8.206655 7.445527 6.197697 45 H 5.310469 6.355988 6.568128 5.796680 4.630909 46 H 6.362754 7.338486 7.212651 6.061744 4.842037 47 H 6.749227 7.894678 8.044740 7.085131 5.784553 48 H 7.780712 8.868343 8.852768 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138744 5.137759 5.713038 6.259816 6.255379 33 H 3.393781 4.307324 4.736954 4.448341 3.557883 34 H 3.181747 3.591562 4.973217 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326248 9.154269 10.513624 11.135753 10.472769 38 H 10.034516 10.646480 12.028873 12.830308 12.335239 39 H 8.101102 8.172872 9.469766 10.584742 10.536173 40 H 5.845684 6.097740 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433336 5.668854 6.124757 5.451768 46 H 3.360043 3.611743 4.716635 5.485263 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448146 48 H 2.664146 3.038888 3.795301 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717748 0.000000 33 H 2.931949 4.152748 0.000000 34 H 4.416209 5.388154 5.246163 0.000000 35 H 2.804243 7.004623 4.399276 3.488798 0.000000 36 H 7.763650 9.348715 8.016771 5.250621 5.199769 37 H 9.098692 9.414653 9.050795 5.696856 6.828817 38 H 10.984089 10.350825 10.832940 7.057684 8.936626 39 H 9.377381 8.350006 9.752865 4.963954 8.038071 40 H 7.067295 7.169671 7.724695 2.691073 5.585016 41 H 3.358320 5.064690 5.006598 3.154340 4.414026 42 H 3.376735 6.943413 5.222108 6.904326 5.947149 43 H 2.129379 6.934109 3.784996 6.532446 4.530451 44 H 2.971937 5.153367 2.541337 3.533709 2.451206 45 H 4.131000 4.682235 3.705231 2.395410 3.255555 46 H 4.353278 7.438482 6.391905 2.552962 3.054030 47 H 4.500954 8.579707 6.691635 3.837355 2.508586 48 H 3.199575 7.595327 5.774875 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844832 10.138305 7.348475 5.422743 42 H 10.993714 12.213758 13.900982 11.566759 9.466290 43 H 9.610307 11.099069 13.062637 11.485733 9.182446 44 H 5.522583 6.719449 8.685137 7.983128 5.777196 45 H 4.826464 5.503099 7.206575 6.318482 4.272236 46 H 5.800027 6.802176 8.358547 6.287337 3.970840 47 H 5.429675 6.936640 8.818348 7.499752 5.133081 48 H 6.718204 8.072417 9.857035 7.990533 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371528 6.436931 6.187931 4.651630 4.331888 47 H 4.720232 6.816444 6.074746 4.766734 4.906389 48 H 3.315816 5.104015 4.705300 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6469362891 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070842674 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 -0.000012 0.000014 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2390 623. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000285 0.000005662 0.000002180 2 9 0.000002949 0.000004286 0.000001959 3 9 -0.000002673 -0.000002439 -0.000001330 4 8 -0.000001130 -0.000001344 -0.000000586 5 7 0.000004679 -0.000001213 -0.000000079 6 7 0.000004476 -0.000003684 -0.000000712 7 7 0.000007381 -0.000003087 -0.000000409 8 7 -0.000001447 0.000001327 0.000000094 9 7 -0.000003701 -0.000007435 -0.000003376 10 6 0.000006329 -0.000004682 -0.000001084 11 6 0.000006397 -0.000001031 0.000000605 12 6 0.000003176 0.000000575 0.000000588 13 6 0.000000241 0.000000918 0.000000213 14 6 -0.000001147 0.000003138 0.000001172 15 6 -0.000004036 0.000003403 0.000000810 16 6 -0.000001038 0.000003233 0.000000982 17 6 -0.000000303 0.000004092 0.000001558 18 6 -0.000001188 0.000001615 0.000000749 19 6 -0.000002992 -0.000006028 -0.000002474 20 6 -0.000001612 -0.000000248 -0.000000272 21 6 -0.000000844 -0.000000028 -0.000000104 22 6 -0.000001461 -0.000001819 -0.000000881 23 6 -0.000002810 -0.000003914 -0.000001922 24 6 -0.000003439 -0.000004230 -0.000002159 25 6 -0.000002907 -0.000002379 -0.000001267 26 6 0.000000132 0.000000900 0.000000238 27 6 -0.000001430 -0.000000791 -0.000000319 28 6 -0.000001333 -0.000000795 -0.000000386 29 6 -0.000000085 0.000001077 0.000000309 30 6 0.000001259 0.000002755 0.000001366 31 6 0.000001601 0.000002434 0.000001279 32 1 0.000006604 -0.000006690 -0.000001765 33 1 0.000006913 0.000000862 0.000001177 34 1 -0.000001299 -0.000001169 -0.000000657 35 1 -0.000000073 0.000004710 0.000001844 36 1 0.000000134 0.000004845 0.000001908 37 1 0.000000171 0.000001601 0.000000622 38 1 -0.000000765 -0.000001694 -0.000000747 39 1 -0.000004431 -0.000005881 -0.000002794 40 1 -0.000003525 -0.000002543 -0.000001426 41 1 -0.000002287 -0.000002248 -0.000001177 42 1 -0.000000175 0.000001062 0.000000345 43 1 0.000002410 0.000004172 0.000001874 44 1 0.000004159 0.000002322 0.000001426 45 1 0.000003140 0.000000090 0.000000388 46 1 -0.000005076 0.000001768 0.000000051 47 1 -0.000004993 0.000005043 0.000001330 48 1 -0.000004237 0.000003483 0.000000860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002798 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 0.000000060 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= -1.46D-11 DEPred=-1.14D-11 R= 1.28D+00 Trust test= 1.28D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-7.47162216D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837611D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05279 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85429 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 -0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 0.00000 0.00000 0.00001 0.00001 -3.12097 D5 1.24371 -0.00000 0.00000 0.00002 0.00002 1.24373 D6 -0.85111 0.00000 0.00000 0.00002 0.00002 -0.85109 D7 -2.93437 -0.00000 0.00000 0.00002 0.00002 -2.93435 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00003 -0.00003 -1.34748 D15 2.79714 -0.00000 0.00000 -0.00003 -0.00003 2.79711 D16 0.75016 -0.00000 0.00000 -0.00003 -0.00003 0.75013 D17 1.70792 -0.00000 0.00000 -0.00002 -0.00002 1.70790 D18 -0.43067 -0.00000 0.00000 -0.00003 -0.00003 -0.43070 D19 -2.47765 0.00000 0.00000 -0.00003 -0.00003 -2.47767 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 -0.00000 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-0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000054 0.000004 NO Predicted change in Energy=-3.769271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103227 6.706975 2 9 0 -1.697983 11.030839 3.033298 3 9 0 2.321167 9.169687 -0.074225 4 8 0 1.177314 8.315325 4.492353 5 7 0 1.079624 11.286683 4.980773 6 7 0 2.365421 11.070352 5.325542 7 7 0 2.158560 13.025070 4.211879 8 7 0 -0.480506 7.326292 6.511771 9 7 0 3.577032 4.014960 12.028573 10 6 0 2.968280 12.140117 4.844146 11 6 0 0.977240 12.448365 4.315555 12 6 0 0.046896 10.313813 5.240852 13 6 0 0.063481 9.133616 4.239507 14 6 0 -1.258124 8.319255 4.395880 15 6 0 -1.262481 7.089574 3.487099 16 6 0 -1.427894 7.895383 5.824324 17 6 0 -2.170508 7.374902 8.072307 18 6 0 -0.877195 7.027855 7.795480 19 6 0 2.820717 4.525116 11.313055 20 6 0 0.069103 6.385312 8.712487 21 6 0 -0.209334 6.270786 10.078602 22 6 0 0.686396 5.659868 10.934077 23 6 0 1.889801 5.153177 10.432546 24 6 0 2.181329 5.264765 9.070361 25 6 0 1.275672 5.875426 8.223198 26 6 0 0.192757 9.629655 2.811895 27 6 0 1.221345 9.171612 1.995019 28 6 0 1.317717 9.627942 0.693636 29 6 0 0.424071 10.533379 0.153377 30 6 0 -0.604302 11.000341 0.960170 31 6 0 -0.697947 10.542399 2.259032 32 1 0 4.028971 12.289481 4.960336 33 1 0 0.037479 12.824255 3.946762 34 1 0 0.991859 7.854080 5.328298 35 1 0 -2.085134 8.975066 4.125301 36 1 0 -2.727332 7.232288 8.982041 37 1 0 -1.127511 6.672623 10.482534 38 1 0 0.464544 5.578009 11.988023 39 1 0 3.110608 4.872181 8.683945 40 1 0 1.494842 5.956591 7.169148 41 1 0 1.937690 8.464738 2.381717 42 1 0 0.534563 10.864815 -0.868157 43 1 0 -1.328852 11.713549 0.596317 44 1 0 -0.907576 10.831525 5.209431 45 1 0 0.199114 9.921052 6.243298 46 1 0 -0.412056 6.452171 3.721680 47 1 0 -2.178006 6.518101 3.627612 48 1 0 -1.197643 7.387395 2.442125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849519 0.000000 3 F 8.626088 5.410559 0.000000 4 O 4.647038 4.215471 4.784555 0.000000 5 N 5.382565 3.401943 5.619262 3.012817 0.000000 6 N 6.201926 4.665532 5.724681 3.113836 1.348680 7 N 7.487660 4.498770 5.767244 4.819047 2.185702 8 N 2.551100 5.225485 7.390725 2.793672 4.523567 9 N 9.328373 12.568346 13.214618 9.002577 10.430075 10 C 7.364337 5.126761 5.782092 4.237966 2.077026 11 C 6.296984 3.287914 5.641457 4.141655 1.342573 12 C 3.966805 2.903795 5.893333 2.414964 1.442444 13 C 3.993437 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789335 2.437352 3.822669 15 C 3.752995 3.991136 5.463738 2.909571 5.033115 16 C 1.731165 4.206407 7.104378 2.955944 4.301179 17 C 1.711870 6.243458 9.474301 4.990829 5.951720 18 C 2.538385 6.275026 8.760663 4.097467 5.467114 19 C 8.171588 11.458511 12.308198 7.974236 9.425921 20 C 3.975442 7.546966 9.488458 4.771018 6.242618 21 C 4.688199 8.631945 10.857576 6.108118 7.266945 22 C 6.059625 9.846567 11.669362 6.984858 8.201066 23 C 6.749035 10.107818 11.256583 6.767031 8.246096 24 C 6.283985 9.205585 9.944416 5.592147 7.362199 25 C 4.971893 7.896580 8.988462 4.458922 6.311375 26 C 5.204100 2.363733 3.615437 2.349629 2.869897 27 C 6.352214 3.613478 2.343370 2.640425 3.661740 28 C 7.503052 4.066520 1.344068 4.021558 4.603005 29 C 7.740917 3.611721 2.347430 4.930908 4.929601 30 C 6.833817 2.344127 3.602726 4.781191 4.368393 31 C 5.531194 1.355778 4.055055 3.669358 3.334906 32 H 8.283820 6.172167 6.164131 4.913743 3.115231 33 H 6.208925 2.657553 5.894017 4.682665 2.125882 34 H 4.138765 4.753322 5.717091 0.972596 3.451266 35 H 2.844880 2.359779 6.090105 3.348665 4.011371 36 H 2.442370 7.132748 10.547834 6.047853 6.851363 37 H 4.410476 8.649312 11.383051 6.625175 7.512014 38 H 6.753047 10.704998 12.721833 8.011617 9.059185 39 H 7.106782 9.642688 9.787611 5.758673 7.680118 40 H 4.915167 7.283364 7.967010 3.581854 5.776787 41 H 6.501280 4.497505 2.583729 2.248395 3.931252 42 H 8.764864 4.498131 2.587613 5.970603 5.889402 43 H 7.269879 2.557583 4.499278 5.745250 5.020601 44 H 3.696787 2.323795 6.411202 3.345479 2.051443 45 H 3.624901 3.890335 6.706621 2.569250 2.057721 46 H 4.223816 4.805380 5.409648 2.567368 5.213725 47 H 3.538374 4.576946 6.401332 3.903328 5.931490 48 H 4.648454 3.724851 4.678739 3.271836 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688068 0.000000 9 N 9.806996 12.012279 7.606815 0.000000 10 C 1.318931 1.355931 6.152074 10.862999 0.000000 11 C 2.201372 1.318656 5.760557 11.720575 2.082946 12 C 2.440303 3.587314 3.289175 9.910124 3.468032 13 C 3.198335 4.419676 2.953900 9.960684 4.224038 14 C 4.643586 5.818272 2.463262 10.008181 5.715105 15 C 5.691057 6.889045 3.133075 10.287415 6.726730 16 C 4.971765 6.463460 1.301534 8.865645 6.189092 17 C 6.463414 8.097416 2.300814 7.744383 7.715922 18 C 5.740813 7.617388 1.376349 6.843738 7.045089 19 C 8.882439 11.095692 6.465060 1.159412 9.992838 20 C 6.220456 8.289010 2.455742 5.377784 7.515788 21 C 7.228885 9.254497 3.729599 4.819513 8.482088 22 C 7.971707 10.079753 4.867794 3.501346 9.180843 23 C 7.830751 10.036715 5.070825 2.586424 9.011696 24 C 6.911034 9.155747 4.228669 3.501574 8.108677 25 C 6.047414 8.245459 2.849238 4.820629 7.316370 26 C 3.621394 4.165715 4.409971 11.310405 4.258637 27 C 4.000813 4.543344 5.167451 11.524432 4.470048 28 C 4.963142 4.962412 6.510137 12.848769 5.124658 29 C 5.550537 5.068374 7.178637 13.908674 5.572963 30 C 5.280211 4.722981 6.658396 13.740038 5.398862 31 C 4.366514 4.258744 5.336330 12.503073 4.762010 32 H 2.094528 2.144695 6.882992 10.891828 1.077439 33 H 3.224364 2.146997 6.088939 12.467870 3.140531 34 H 3.497296 5.417261 1.961384 8.143442 4.744550 35 H 5.063421 5.866768 3.314895 10.914417 6.005937 36 H 7.350976 8.954480 3.340554 7.705683 8.581897 37 H 7.624641 9.511727 4.075887 5.620154 8.857788 38 H 8.841257 10.899396 5.825715 3.483152 10.018231 39 H 7.088829 9.347480 4.861801 3.484094 8.221145 40 H 5.505210 7.690863 2.492033 5.632003 6.768505 41 H 3.954527 4.918832 4.919459 10.749409 4.542476 42 H 6.461903 5.754201 8.247111 14.916527 6.338752 43 H 6.035472 5.191764 7.413522 14.629848 6.057339 44 H 3.283752 3.899736 3.763660 10.633813 4.107080 45 H 2.618406 4.195357 2.695689 8.930938 3.814467 46 H 5.622664 7.074699 2.924616 9.531909 6.711135 47 H 6.651969 7.841417 3.442826 10.486293 7.718244 48 H 5.879939 6.795550 4.132799 11.228126 6.761138 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439229 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866799 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892101 2.503810 1.499647 2.477763 17 C 7.054185 4.644483 4.772226 3.903890 4.682953 18 C 6.703039 4.263518 4.238401 3.656514 4.326014 19 C 10.730391 8.835992 8.881200 8.881427 9.192091 20 C 7.544424 5.242696 5.249834 4.912715 5.438178 21 C 8.531304 6.309956 6.508860 6.131029 6.725135 22 C 9.485415 7.381122 7.567841 7.321305 7.829409 23 C 9.564001 7.548652 7.585056 7.508317 7.869292 24 C 8.698397 6.686839 6.541440 6.558240 6.809006 25 C 7.652598 5.486671 5.287250 5.200076 5.508812 26 C 3.289610 2.527683 1.516853 2.516190 3.004269 27 C 4.022634 3.635847 2.525830 3.555055 3.567994 28 C 4.603152 4.771014 3.793503 4.696193 4.572108 29 C 4.614856 5.106160 4.334260 5.072569 5.081137 30 C 3.982043 4.384019 3.832055 4.406791 4.702411 31 C 3.266228 3.081931 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.119002 6.635863 7.563658 33 H 1.077243 2.824372 3.702323 4.709069 5.898115 34 H 4.704605 2.636453 1.919522 2.479560 3.009407 35 H 4.634451 2.753589 2.157482 1.089608 2.153866 36 H 7.918801 5.584679 5.821969 4.936896 5.688633 37 H 8.707513 6.489432 6.815448 6.306807 7.009149 38 H 10.311713 8.253884 8.534794 8.253645 8.805291 39 H 9.001814 7.131100 6.870069 7.025357 7.144785 40 H 7.110136 4.979986 4.552481 4.566402 4.737506 41 H 4.531167 3.894718 2.722396 3.780377 3.654318 42 H 5.438241 6.153163 5.413612 6.115856 6.037389 43 H 4.437426 5.042188 4.676268 5.095382 5.453639 44 H 2.639264 1.086292 2.183255 2.663879 4.134560 45 H 3.272458 1.087350 2.157228 2.846446 4.213094 46 H 6.183621 4.175021 2.772080 2.157864 1.088362 47 H 6.752546 4.686168 3.498514 2.163463 1.088353 48 H 5.818357 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479087 3.709140 1.398283 26 C 3.835223 6.192000 5.722786 10.258276 6.734838 27 C 4.828127 7.187925 6.530307 10.534407 7.363118 28 C 6.071581 8.466917 7.874914 11.877285 8.739317 29 C 6.522916 8.911636 8.507862 12.898897 9.517921 30 C 5.829156 8.135066 7.910536 12.682332 9.047120 31 C 4.500092 6.782009 6.560214 11.426462 7.714715 32 H 7.059174 8.501234 7.732607 10.104567 8.038557 33 H 5.474152 7.182672 7.017657 11.440472 8.010813 34 H 2.470415 4.214233 3.203591 7.088303 3.802827 35 H 2.117631 4.259891 4.326773 9.774111 5.691208 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718498 2.721968 4.570565 2.155806 38 H 6.851477 5.050264 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619402 2.667716 3.397224 40 H 3.756308 4.032629 2.677024 4.580287 2.144395 41 H 4.847975 7.102665 6.268735 9.801488 6.920569 42 H 7.580110 9.971399 9.579871 13.921214 10.586375 43 H 6.474586 8.684623 8.601609 13.555109 9.809007 44 H 3.044627 4.662543 4.599618 9.535471 5.744051 45 H 2.631735 3.929792 3.455185 7.854385 4.314540 46 H 2.745160 4.782420 4.140484 8.473095 5.014394 47 H 2.699097 4.526531 4.395803 9.382178 5.560854 48 H 3.427877 5.713630 5.374975 10.150530 6.475048 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015529 9.053879 8.999619 7.885117 6.674515 27 C 8.706661 9.619006 9.369446 8.139133 7.046844 28 C 10.083648 11.000491 10.732994 9.484337 8.412933 29 C 10.820396 11.833993 11.694283 10.505181 9.356482 30 C 10.279615 11.387070 11.407707 10.316577 9.085738 31 C 8.923626 10.050469 10.126524 9.085035 7.826052 32 H 8.965744 9.529435 9.243807 8.345820 7.705000 33 H 8.978214 10.028564 10.214790 9.380471 8.252712 34 H 5.149279 6.027655 5.844188 4.703448 3.517964 35 H 6.802466 8.064202 8.377845 7.511502 6.139670 36 H 2.909852 4.235148 5.267312 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286445 9.087128 8.705434 7.418702 6.423839 42 H 11.894957 12.899893 12.734417 11.525907 10.396922 43 H 10.990483 12.148150 12.253556 11.212386 9.951711 44 H 6.707959 7.877712 8.206698 7.445598 6.197765 45 H 5.310445 6.355984 6.568170 5.796763 4.630990 46 H 6.362739 7.338461 7.212604 6.061680 4.841976 47 H 6.749230 7.894669 8.044701 7.085067 5.784492 48 H 7.780703 8.868325 8.852732 7.736699 6.467159 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138775 5.137798 5.713091 6.259876 6.255432 33 H 3.393745 4.307278 4.736904 4.448296 3.557848 34 H 3.181747 3.591560 4.973214 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234984 8.256604 9.528863 9.938503 9.113501 37 H 8.326214 9.154233 10.513590 11.135722 10.472741 38 H 10.034492 10.646449 12.028842 12.830284 12.335221 39 H 8.101135 8.172892 9.469781 10.584764 10.536205 40 H 5.845724 6.097768 7.445969 8.444796 8.270262 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898862 4.197626 5.176190 5.236970 4.263413 45 H 3.443760 4.433339 5.668857 6.124760 5.451769 46 H 3.360046 3.611747 4.716639 5.485266 5.324354 47 H 3.995958 4.611081 5.522626 5.913000 5.448143 48 H 2.664146 3.038887 3.795300 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717787 0.000000 33 H 2.931920 4.152748 0.000000 34 H 4.416209 5.388156 5.246153 0.000000 35 H 2.804243 7.004634 4.399275 3.488796 0.000000 36 H 7.763640 9.348633 8.016752 5.250604 5.199772 37 H 9.098664 9.414513 9.050751 5.696816 6.828814 38 H 10.984072 10.350719 10.832929 7.057656 8.936625 39 H 9.377419 8.350149 9.752975 4.963989 8.038075 40 H 7.067334 7.169808 7.724797 2.691131 5.585019 41 H 3.358320 5.064720 5.006552 3.154337 4.414027 42 H 3.376736 6.943478 5.222063 6.904324 5.947149 43 H 2.129379 6.934164 3.784972 6.532446 4.530450 44 H 2.971934 5.153365 2.541345 3.533718 2.451208 45 H 4.131001 4.682227 3.705239 2.395421 3.255548 46 H 4.353279 7.438492 6.391886 2.552949 3.054030 47 H 4.500951 8.579717 6.691623 3.837346 2.508585 48 H 3.199574 7.595348 5.774852 3.652630 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263654 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304007 4.943497 4.291478 0.000000 40 H 4.768725 4.285786 4.942307 2.466020 0.000000 41 H 8.175919 8.844793 10.138269 7.348489 5.422768 42 H 10.993708 12.213727 13.900957 11.566777 9.466313 43 H 9.610298 11.099043 13.062623 11.485768 9.182480 44 H 5.522555 6.719409 8.685129 7.983223 5.777291 45 H 4.826412 5.503030 7.206549 6.318596 4.272360 46 H 5.800042 6.802178 8.358530 6.287258 3.970756 47 H 5.429709 6.936669 8.818352 7.499667 5.132991 48 H 6.718222 8.072421 9.857024 7.990472 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181644 6.118507 1.767090 0.000000 46 H 3.371533 6.436934 6.187933 4.651633 4.331885 47 H 4.720234 6.816442 6.074742 4.766736 4.906383 48 H 3.315815 5.104014 4.705299 4.427658 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468726078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070205872 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000008 0.000022 -0.000025 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3327 2859. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 732. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 2404 1381. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000118 0.000005729 0.000002236 2 9 0.000002830 0.000004294 0.000002067 3 9 -0.000002817 -0.000002401 -0.000001196 4 8 -0.000000970 -0.000001343 -0.000000749 5 7 0.000004924 -0.000001283 0.000000318 6 7 0.000004683 -0.000003774 -0.000001119 7 7 0.000007503 -0.000003002 -0.000000114 8 7 -0.000001467 0.000001177 0.000000532 9 7 -0.000003640 -0.000007429 -0.000003323 10 6 0.000006122 -0.000004760 -0.000001009 11 6 0.000006371 -0.000000958 0.000000192 12 6 0.000003118 0.000000629 0.000000644 13 6 0.000000238 0.000000571 0.000000478 14 6 -0.000001110 0.000003246 0.000001004 15 6 -0.000004065 0.000003363 0.000000807 16 6 -0.000000710 0.000003079 0.000001328 17 6 -0.000000202 0.000003939 0.000001432 18 6 -0.000000987 0.000001848 0.000000325 19 6 -0.000003214 -0.000005922 -0.000002655 20 6 -0.000001627 -0.000000240 -0.000000340 21 6 -0.000000903 -0.000000030 -0.000000182 22 6 -0.000001423 -0.000001894 -0.000000870 23 6 -0.000002614 -0.000004003 -0.000001912 24 6 -0.000003415 -0.000004191 -0.000002029 25 6 -0.000002982 -0.000002305 -0.000001264 26 6 0.000000202 0.000000803 0.000000508 27 6 -0.000001067 -0.000000940 -0.000000679 28 6 -0.000001392 -0.000000668 -0.000000508 29 6 -0.000000043 0.000000966 0.000000461 30 6 0.000001485 0.000002736 0.000001051 31 6 0.000001234 0.000002883 0.000001102 32 1 0.000006572 -0.000006707 -0.000001802 33 1 0.000006784 0.000000943 0.000001162 34 1 -0.000001367 -0.000001194 -0.000000558 35 1 -0.000000181 0.000004829 0.000001788 36 1 0.000000105 0.000004881 0.000001859 37 1 0.000000157 0.000001513 0.000000631 38 1 -0.000000799 -0.000001731 -0.000000730 39 1 -0.000004429 -0.000005818 -0.000002787 40 1 -0.000003499 -0.000002510 -0.000001360 41 1 -0.000002305 -0.000002283 -0.000001140 42 1 -0.000000201 0.000001045 0.000000435 43 1 0.000002442 0.000004140 0.000001930 44 1 0.000003958 0.000002370 0.000001368 45 1 0.000003111 0.000000055 0.000000440 46 1 -0.000005027 0.000001772 0.000000086 47 1 -0.000005009 0.000005045 0.000001343 48 1 -0.000004254 0.000003533 0.000000800 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007503 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000312 RMS 0.000000069 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -2.91D-11 DEPred=-3.77D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.53D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-9.84497437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46854 0.53146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002848 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05279 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000163 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.499399D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103200 6.706965 2 9 0 -1.697973 11.030851 3.033312 3 9 0 2.321150 9.169682 -0.074236 4 8 0 1.177310 8.315309 4.492343 5 7 0 1.079641 11.286670 4.980770 6 7 0 2.365442 11.070325 5.325513 7 7 0 2.158575 13.025059 4.211879 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577040 4.015000 12.028591 10 6 0 2.968300 12.140093 4.844121 11 6 0 0.977254 12.448360 4.315567 12 6 0 0.046911 10.313804 5.240855 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258129 8.319258 4.395881 15 6 0 -1.262499 7.089581 3.487094 16 6 0 -1.427897 7.895381 5.824324 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820723 4.525146 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209357 6.270753 10.078596 22 6 0 0.686376 5.659845 10.934075 23 6 0 1.889804 5.153197 10.432556 24 6 0 2.181351 5.264818 9.070378 25 6 0 1.275692 5.875469 8.223211 26 6 0 0.192755 9.629654 2.811895 27 6 0 1.221336 9.171607 1.995012 28 6 0 1.317707 9.627941 0.693632 29 6 0 0.424066 10.533388 0.153381 30 6 0 -0.604301 11.000354 0.960179 31 6 0 -0.697944 10.542408 2.259040 32 1 0 4.028994 12.289447 4.960294 33 1 0 0.037489 12.824263 3.946795 34 1 0 0.991857 7.854069 5.328291 35 1 0 -2.085135 8.975077 4.125308 36 1 0 -2.727348 7.232250 8.982027 37 1 0 -1.127552 6.672555 10.482521 38 1 0 0.464508 5.577960 11.988017 39 1 0 3.110648 4.872267 8.683970 40 1 0 1.494878 5.956658 7.169166 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534556 10.864827 -0.868153 43 1 0 -1.328846 11.713570 0.596332 44 1 0 -0.907559 10.831521 5.209442 45 1 0 0.199134 9.921039 6.243299 46 1 0 -0.412076 6.452172 3.721667 47 1 0 -2.178027 6.518113 3.627609 48 1 0 -1.197665 7.387407 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382593 3.401937 5.619258 3.012820 0.000000 6 N 6.201959 4.665521 5.724657 3.113831 1.348680 7 N 7.487686 4.498761 5.767247 4.819055 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523559 9 N 9.328374 12.568332 13.214629 9.002577 10.430051 10 C 7.364368 5.126748 5.782074 4.237968 2.077026 11 C 6.297008 3.287909 5.641468 4.141665 1.342573 12 C 3.966830 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752980 3.991136 5.463737 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955945 4.301183 17 C 1.711870 6.243463 9.474304 4.990837 5.951742 18 C 2.538386 6.275024 8.760667 4.097471 5.467118 19 C 8.171588 11.458499 12.308209 7.974236 9.425900 20 C 3.975442 7.546961 9.488465 4.771021 6.242613 21 C 4.688198 8.631949 10.857590 6.108132 7.266964 22 C 6.059624 9.846567 11.669376 6.984870 8.201077 23 C 6.749036 10.107807 11.256593 6.767032 8.246079 24 C 6.283986 9.205566 9.944418 5.592136 7.362157 25 C 4.971895 7.896562 8.988462 4.458909 6.311335 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740921 3.611721 2.347430 4.930907 4.929594 30 C 6.833823 2.344127 3.602726 4.781191 4.368385 31 C 5.531202 1.355778 4.055056 3.669359 3.334899 32 H 8.283854 6.172153 6.164103 4.913742 3.115231 33 H 6.208943 2.657556 5.894044 4.682679 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451264 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132755 10.547837 6.047862 6.851390 37 H 4.410474 8.649325 11.383070 6.625198 7.512058 38 H 6.753046 10.705003 12.721852 8.011634 9.059209 39 H 7.106784 9.642662 9.787607 5.758652 7.680055 40 H 4.915171 7.283339 7.967002 3.581824 5.776722 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889394 43 H 7.269886 2.557583 4.499277 5.745250 5.020593 44 H 3.696812 2.323795 6.411203 3.345480 2.051443 45 H 3.624935 3.890335 6.706619 2.569250 2.057722 46 H 4.223802 4.805379 5.409645 2.567366 5.213725 47 H 3.538348 4.576947 6.401333 3.903327 5.931490 48 H 4.648439 3.724850 4.678741 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850194 6.688061 0.000000 9 N 9.806979 12.012252 7.606817 0.000000 10 C 1.318931 1.355931 6.152070 10.862979 0.000000 11 C 2.201372 1.318656 5.760549 11.720546 2.082946 12 C 2.440303 3.587314 3.289164 9.910102 3.468032 13 C 3.198328 4.419679 2.953897 9.960679 4.224035 14 C 4.643582 5.818272 2.463263 10.008185 5.715103 15 C 5.691051 6.889046 3.133086 10.287437 6.726726 16 C 4.971771 6.463464 1.301534 8.865646 6.189098 17 C 6.463446 8.097437 2.300813 7.744383 7.715951 18 C 5.740827 7.617393 1.376349 6.843739 7.045101 19 C 8.882425 11.095669 6.465061 1.159412 9.992822 20 C 6.220461 8.289007 2.455742 5.377784 7.515792 21 C 7.228920 9.254520 3.729601 4.819513 8.482122 22 C 7.971733 10.079766 4.867796 3.501346 9.180868 23 C 7.830742 10.036697 5.070826 2.586424 9.011686 24 C 6.910992 9.155702 4.228669 3.501574 8.108634 25 C 6.047375 8.245418 2.849238 4.820629 7.316330 26 C 3.621378 4.165715 4.409970 11.310403 4.258626 27 C 4.000793 4.543348 5.167452 11.524436 4.470035 28 C 4.963119 4.962412 6.510139 12.848775 5.124639 29 C 5.550514 5.068368 7.178637 13.908675 5.572941 30 C 5.280190 4.722972 6.658394 13.740034 5.398841 31 C 4.366496 4.258737 5.336327 12.503067 4.761994 32 H 2.094528 2.144695 6.882990 10.891812 1.077439 33 H 3.224364 2.146997 6.088929 12.467837 3.140531 34 H 3.497291 5.417264 1.961384 8.143442 4.744549 35 H 5.063417 5.866765 3.314894 10.914416 6.005932 36 H 7.351015 8.954508 3.340553 7.705684 8.581935 37 H 7.624704 9.511777 4.075891 5.620154 8.857851 38 H 8.841300 10.899426 5.825717 3.483152 10.018274 39 H 7.088758 9.347410 4.861800 3.484095 8.221071 40 H 5.505137 7.690796 2.492031 5.632002 6.768432 41 H 3.954509 4.918839 4.919461 10.749418 4.542467 42 H 6.461878 5.754195 8.247112 14.916529 6.338729 43 H 6.035452 5.191752 7.413520 14.629841 6.057318 44 H 3.283754 3.899734 3.763647 10.633786 4.107080 45 H 2.618412 4.195357 2.695678 8.930911 3.814470 46 H 5.622657 7.074702 2.924631 9.531938 6.711132 47 H 6.651963 7.841418 3.442838 10.486318 7.718240 48 H 5.879929 6.795551 4.132809 11.228149 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499647 2.477763 17 C 7.054201 4.644499 4.772233 3.903890 4.682946 18 C 6.703040 4.263519 4.238403 3.656515 4.326018 19 C 10.730365 8.835971 8.881195 8.881431 9.192111 20 C 7.544416 5.242688 5.249833 4.912717 5.438188 21 C 8.531318 6.309967 6.508869 6.131032 6.725138 22 C 9.485420 7.381125 7.567847 7.321309 7.829418 23 C 9.563980 7.548635 7.585052 7.508320 7.869310 24 C 8.698353 6.686803 6.541426 6.558243 6.809032 25 C 7.652558 5.486636 5.287234 5.200078 5.508836 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022644 3.635847 2.525830 3.555055 3.567993 28 C 4.603161 4.771013 3.793503 4.696193 4.572107 29 C 4.614860 5.106158 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702333 4.709073 5.898124 34 H 4.704608 2.636449 1.919521 2.479562 3.009413 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918821 5.584699 5.821977 4.936895 5.688623 37 H 8.707551 6.489462 6.815467 6.306811 7.009145 38 H 10.311731 8.253896 8.534805 8.253649 8.805296 39 H 9.001750 7.131049 6.870046 7.025359 7.144817 40 H 7.110074 4.979931 4.552453 4.566403 4.737541 41 H 4.531180 3.894718 2.722396 3.780376 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037389 43 H 4.437423 5.042186 4.676268 5.095383 5.453639 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183626 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828127 7.187929 6.530311 10.534411 7.363122 28 C 6.071582 8.466921 7.874917 11.877291 8.739321 29 C 6.522917 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910537 12.682328 9.047120 31 C 4.500093 6.782014 6.560215 11.426457 7.714713 32 H 7.059180 8.501268 7.732623 10.104556 8.038565 33 H 5.474153 7.182681 7.017653 11.440443 8.010800 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847976 7.102669 6.268740 9.801496 6.920575 42 H 7.580111 9.971402 9.579873 13.921217 10.586377 43 H 6.474587 8.684627 8.601609 13.555103 9.809005 44 H 3.044627 4.662555 4.599613 9.535446 5.744038 45 H 2.631741 3.929815 3.455187 7.854360 4.314530 46 H 2.745161 4.782415 4.140492 8.473123 5.014409 47 H 2.699095 4.526516 4.395804 9.382202 5.560864 48 H 3.427876 5.713623 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015539 9.053886 8.999618 7.885107 6.674504 27 C 8.706674 9.619017 9.369451 8.139129 7.046839 28 C 10.083660 11.000502 10.733000 9.484334 8.412929 29 C 10.820406 11.834002 11.694284 10.505175 9.356476 30 C 10.279622 11.387075 11.407705 10.316567 9.085728 31 C 8.923633 10.050473 10.126520 9.085022 7.826040 32 H 8.965786 9.529469 9.243801 8.345776 7.704961 33 H 8.978219 10.028560 10.214765 9.380429 8.252673 34 H 5.149292 6.027666 5.844188 4.703438 3.517951 35 H 6.802467 8.064202 8.377845 7.511500 6.139669 36 H 2.909848 4.235146 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087142 8.705442 7.418701 6.423836 42 H 11.894967 12.899902 12.734419 11.525902 10.396917 43 H 10.990489 12.148154 12.253551 11.212374 9.951700 44 H 6.707962 7.877709 8.206676 7.445561 6.197729 45 H 5.310458 6.355987 6.568148 5.796719 4.630947 46 H 6.362748 7.338475 7.212630 6.061714 4.842008 47 H 6.749228 7.894673 8.044721 7.085101 5.784524 48 H 7.780708 8.868335 8.852751 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138759 5.137778 5.713064 6.259846 6.255406 33 H 3.393763 4.307301 4.736929 4.448319 3.557866 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113506 37 H 8.326232 9.154252 10.513608 11.135739 10.472756 38 H 10.034505 10.646465 12.028858 12.830297 12.335231 39 H 8.101117 8.172881 9.469773 10.584752 10.536188 40 H 5.845702 6.097753 7.445956 8.444782 8.270244 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360044 3.611744 4.716636 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388154 5.246158 0.000000 35 H 2.804243 7.004628 4.399276 3.488797 0.000000 36 H 7.763646 9.348676 8.016764 5.250613 5.199770 37 H 9.098679 9.414586 9.050775 5.696837 6.828816 38 H 10.984081 10.350773 10.832936 7.057671 8.936626 39 H 9.377399 8.350071 9.752916 4.963970 8.038073 40 H 7.067313 7.169733 7.724743 2.691100 5.585017 41 H 3.358320 5.064704 5.006575 3.154338 4.414027 42 H 3.376735 6.943445 5.222086 6.904325 5.947149 43 H 2.129379 6.934137 3.784985 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395416 3.255551 46 H 4.353278 7.438487 6.391895 2.552956 3.054030 47 H 4.500953 8.579711 6.691630 3.837351 2.508586 48 H 3.199574 7.595338 5.774864 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844814 10.138288 7.348481 5.422754 42 H 10.993711 12.213744 13.900970 11.566766 9.466300 43 H 9.610303 11.099057 13.062630 11.485749 9.182462 44 H 5.522571 6.719431 8.685134 7.983173 5.777241 45 H 4.826439 5.503067 7.206563 6.318536 4.272295 46 H 5.800034 6.802177 8.358540 6.287300 3.970801 47 H 5.429690 6.936653 8.818350 7.499712 5.133039 48 H 6.718212 8.072419 9.857030 7.990505 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371530 6.436931 6.187931 4.651631 4.331887 47 H 4.720233 6.816444 6.074744 4.766735 4.906386 48 H 3.315816 5.104014 4.705299 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6468975923 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070455714 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 -0.000012 0.000013 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 433. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2533 464. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 433. Iteration 1 A^-1*A deviation from orthogonality is 2.43D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000087 0.000005702 0.000002197 2 9 0.000002897 0.000004296 0.000002009 3 9 -0.000002721 -0.000002430 -0.000001285 4 8 -0.000001072 -0.000001354 -0.000000652 5 7 0.000004653 -0.000001246 0.000000052 6 7 0.000004661 -0.000003742 -0.000000824 7 7 0.000007401 -0.000003130 -0.000000271 8 7 -0.000001486 0.000001250 0.000000362 9 7 -0.000003603 -0.000007488 -0.000003284 10 6 0.000006237 -0.000004645 -0.000001100 11 6 0.000006452 -0.000000906 0.000000426 12 6 0.000003100 0.000000540 0.000000604 13 6 0.000000267 0.000000842 0.000000322 14 6 -0.000001124 0.000003164 0.000001071 15 6 -0.000004038 0.000003375 0.000000805 16 6 -0.000000888 0.000003172 0.000001099 17 6 -0.000000176 0.000004004 0.000001524 18 6 -0.000001107 0.000001703 0.000000554 19 6 -0.000003303 -0.000005831 -0.000002763 20 6 -0.000001650 -0.000000222 -0.000000326 21 6 -0.000000826 -0.000000048 -0.000000132 22 6 -0.000001345 -0.000001892 -0.000000899 23 6 -0.000002688 -0.000003986 -0.000001826 24 6 -0.000003446 -0.000004227 -0.000002022 25 6 -0.000002939 -0.000002358 -0.000001238 26 6 0.000000123 0.000000886 0.000000335 27 6 -0.000001291 -0.000000845 -0.000000465 28 6 -0.000001405 -0.000000704 -0.000000447 29 6 -0.000000055 0.000001017 0.000000388 30 6 0.000001375 0.000002726 0.000001247 31 6 0.000001500 0.000002578 0.000001185 32 1 0.000006580 -0.000006706 -0.000001778 33 1 0.000006875 0.000000875 0.000001187 34 1 -0.000001322 -0.000001185 -0.000000612 35 1 -0.000000125 0.000004764 0.000001827 36 1 0.000000121 0.000004859 0.000001884 37 1 0.000000151 0.000001574 0.000000630 38 1 -0.000000783 -0.000001701 -0.000000777 39 1 -0.000004445 -0.000005846 -0.000002797 40 1 -0.000003512 -0.000002530 -0.000001404 41 1 -0.000002290 -0.000002268 -0.000001155 42 1 -0.000000188 0.000001053 0.000000392 43 1 0.000002415 0.000004165 0.000001896 44 1 0.000004106 0.000002337 0.000001403 45 1 0.000003139 0.000000081 0.000000412 46 1 -0.000005065 0.000001775 0.000000064 47 1 -0.000005004 0.000005043 0.000001337 48 1 -0.000004244 0.000003503 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007488 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 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= -3.00D-11 DEPred=-3.50D-11 R= 8.58D-01 Trust test= 8.58D-01 RLast= 8.15D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-3.38959249D-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= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-1.202908D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103208 6.706968 2 9 0 -1.697976 11.030848 3.033309 3 9 0 2.321155 9.169684 -0.074233 4 8 0 1.177312 8.315313 4.492346 5 7 0 1.079636 11.286674 4.980771 6 7 0 2.365436 11.070334 5.325519 7 7 0 2.158568 13.025064 4.211879 8 7 0 -0.480506 7.326295 6.511772 9 7 0 3.577036 4.014987 12.028586 10 6 0 2.968293 12.140102 4.844126 11 6 0 0.977248 12.448362 4.315565 12 6 0 0.046907 10.313806 5.240854 13 6 0 0.063482 9.133611 4.239505 14 6 0 -1.258127 8.319257 4.395880 15 6 0 -1.262493 7.089579 3.487096 16 6 0 -1.427895 7.895381 5.824324 17 6 0 -2.170516 7.374883 8.072300 18 6 0 -0.877199 7.027849 7.795478 19 6 0 2.820720 4.525136 11.313066 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209350 6.270765 10.078598 22 6 0 0.686382 5.659854 10.934076 23 6 0 1.889802 5.153191 10.432554 24 6 0 2.181343 5.264800 9.070373 25 6 0 1.275685 5.875454 8.223207 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221339 9.171609 1.995014 28 6 0 1.317710 9.627942 0.693633 29 6 0 0.424068 10.533386 0.153380 30 6 0 -0.604301 11.000351 0.960177 31 6 0 -0.697944 10.542405 2.259038 32 1 0 4.028986 12.289459 4.960303 33 1 0 0.037484 12.824261 3.946788 34 1 0 0.991859 7.854072 5.328293 35 1 0 -2.085134 8.975073 4.125305 36 1 0 -2.727343 7.232262 8.982032 37 1 0 -1.127538 6.672580 10.482525 38 1 0 0.464520 5.577978 11.988020 39 1 0 3.110634 4.872237 8.683963 40 1 0 1.494866 5.956634 7.169161 41 1 0 1.937682 8.464729 2.381708 42 1 0 0.534558 10.864825 -0.868154 43 1 0 -1.328848 11.713564 0.596328 44 1 0 -0.907564 10.831521 5.209439 45 1 0 0.199129 9.921042 6.243299 46 1 0 -0.412070 6.452171 3.721671 47 1 0 -2.178020 6.518109 3.627610 48 1 0 -1.197657 7.387402 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382584 3.401938 5.619259 3.012820 0.000000 6 N 6.201949 4.665523 5.724662 3.113833 1.348680 7 N 7.487677 4.498762 5.767247 4.819054 2.185702 8 N 2.551101 5.225481 7.390727 2.793671 4.523562 9 N 9.328373 12.568336 13.214627 9.002578 10.430060 10 C 7.364359 5.126750 5.782078 4.237968 2.077026 11 C 6.296999 3.287910 5.641466 4.141663 1.342573 12 C 3.966822 2.903794 5.893332 2.414964 1.442444 13 C 3.993444 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822669 15 C 3.752985 3.991136 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955945 4.301181 17 C 1.711870 6.243461 9.474303 4.990835 5.951735 18 C 2.538386 6.275024 8.760666 4.097470 5.467117 19 C 8.171588 11.458502 12.308207 7.974237 9.425907 20 C 3.975442 7.546962 9.488463 4.771020 6.242615 21 C 4.688199 8.631946 10.857586 6.108128 7.266958 22 C 6.059624 9.846566 11.669373 6.984867 8.201073 23 C 6.749035 10.107810 11.256591 6.767033 8.246085 24 C 6.283986 9.205572 9.944420 5.592141 7.362172 25 C 4.971894 7.896568 8.988463 4.458914 6.311350 26 C 5.204105 2.363733 3.615437 2.349629 2.869894 27 C 6.352217 3.613478 2.343370 2.640425 3.661738 28 C 7.503054 4.066520 1.344068 4.021558 4.603001 29 C 7.740919 3.611721 2.347430 4.930908 4.929596 30 C 6.833820 2.344127 3.602726 4.781191 4.368386 31 C 5.531199 1.355778 4.055056 3.669359 3.334900 32 H 8.283844 6.172155 6.164108 4.913743 3.115231 33 H 6.208936 2.657555 5.894039 4.682676 2.125882 34 H 4.138771 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442370 7.132752 10.547837 6.047859 6.851381 37 H 4.410475 8.649319 11.383064 6.625191 7.512043 38 H 6.753046 10.705000 12.721847 8.011629 9.059200 39 H 7.106784 9.642671 9.787611 5.758660 7.680078 40 H 4.915169 7.283347 7.967007 3.581835 5.776746 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889396 43 H 7.269883 2.557583 4.499277 5.745250 5.020594 44 H 3.696803 2.323795 6.411203 3.345480 2.051443 45 H 3.624925 3.890335 6.706619 2.569250 2.057722 46 H 4.223806 4.805380 5.409647 2.567366 5.213725 47 H 3.538357 4.576947 6.401333 3.903327 5.931490 48 H 4.648444 3.724851 4.678740 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688064 0.000000 9 N 9.806987 12.012263 7.606816 0.000000 10 C 1.318931 1.355931 6.152072 10.862989 0.000000 11 C 2.201372 1.318656 5.760551 11.720556 2.082946 12 C 2.440303 3.587314 3.289167 9.910108 3.468032 13 C 3.198329 4.419678 2.953898 9.960681 4.224036 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889046 3.133082 10.287430 6.726727 16 C 4.971770 6.463463 1.301534 8.865646 6.189096 17 C 6.463437 8.097430 2.300813 7.744383 7.715943 18 C 5.740824 7.617392 1.376349 6.843739 7.045098 19 C 8.882432 11.095678 6.465060 1.159412 9.992830 20 C 6.220461 8.289009 2.455742 5.377784 7.515792 21 C 7.228910 9.254512 3.729600 4.819513 8.482112 22 C 7.971726 10.079762 4.867795 3.501345 9.180861 23 C 7.830747 10.036704 5.070826 2.586424 9.011692 24 C 6.911008 9.155719 4.228669 3.501574 8.108651 25 C 6.047390 8.245433 2.849238 4.820629 7.316346 26 C 3.621381 4.165715 4.409970 11.310404 4.258628 27 C 4.000797 4.543347 5.167452 11.524436 4.470038 28 C 4.963124 4.962412 6.510139 12.848774 5.124643 29 C 5.550518 5.068369 7.178638 13.908676 5.572945 30 C 5.280194 4.722973 6.658395 13.740036 5.398845 31 C 4.366500 4.258738 5.336328 12.503069 4.761997 32 H 2.094528 2.144695 6.882992 10.891821 1.077439 33 H 3.224364 2.146997 6.088932 12.467847 3.140531 34 H 3.497293 5.417264 1.961385 8.143442 4.744551 35 H 5.063418 5.866765 3.314894 10.914416 6.005933 36 H 7.351005 8.954498 3.340553 7.705683 8.581924 37 H 7.624685 9.511759 4.075889 5.620154 8.857831 38 H 8.841287 10.899416 5.825716 3.483151 10.018261 39 H 7.088785 9.347436 4.861800 3.484094 8.221099 40 H 5.505164 7.690821 2.492032 5.632002 6.768460 41 H 3.954513 4.918838 4.919461 10.749417 4.542469 42 H 6.461883 5.754196 8.247112 14.916529 6.338733 43 H 6.035456 5.191754 7.413521 14.629843 6.057321 44 H 3.283753 3.899734 3.763650 10.633793 4.107080 45 H 2.618411 4.195357 2.695681 8.930918 3.814469 46 H 5.622659 7.074702 2.924627 9.531929 6.711133 47 H 6.651965 7.841418 3.442834 10.486310 7.718241 48 H 5.879931 6.795551 4.132806 11.228142 6.761133 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503811 1.499647 2.477763 17 C 7.054195 4.644493 4.772231 3.903890 4.682948 18 C 6.703039 4.263518 4.238403 3.656515 4.326017 19 C 10.730374 8.835977 8.881197 8.881430 9.192105 20 C 7.544418 5.242690 5.249834 4.912716 5.438185 21 C 8.531312 6.309962 6.508866 6.131031 6.725137 22 C 9.485417 7.381123 7.567845 7.321308 7.829415 23 C 9.563987 7.548640 7.585054 7.508319 7.869304 24 C 8.698369 6.686815 6.541431 6.558242 6.809024 25 C 7.652572 5.486647 5.287240 5.200077 5.508829 26 C 3.289615 2.527682 1.516853 2.516190 3.004269 27 C 4.022642 3.635847 2.525830 3.555055 3.567993 28 C 4.603159 4.771014 3.793503 4.696193 4.572108 29 C 4.614859 5.106159 4.334260 5.072569 5.081137 30 C 3.982043 4.384018 3.832055 4.406791 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118998 6.635860 7.563653 33 H 1.077243 2.824373 3.702331 4.709072 5.898122 34 H 4.704608 2.636450 1.919521 2.479561 3.009411 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918813 5.584692 5.821974 4.936895 5.688626 37 H 8.707536 6.489450 6.815460 6.306809 7.009146 38 H 10.311723 8.253891 8.534801 8.253648 8.805295 39 H 9.001773 7.131066 6.870054 7.025359 7.144807 40 H 7.110097 4.979950 4.552463 4.566403 4.737530 41 H 4.531178 3.894718 2.722396 3.780377 3.654318 42 H 5.438244 6.153162 5.413612 6.115856 6.037389 43 H 4.437423 5.042186 4.676268 5.095382 5.453639 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846448 4.213096 46 H 6.183625 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828127 7.187928 6.530310 10.534411 7.363121 28 C 6.071582 8.466920 7.874917 11.877290 8.739320 29 C 6.522916 8.911638 8.507864 12.898899 9.517922 30 C 5.829157 8.135068 7.910536 12.682329 9.047120 31 C 4.500092 6.782012 6.560214 11.426459 7.714714 32 H 7.059179 8.501259 7.732620 10.104564 8.038565 33 H 5.474152 7.182676 7.017653 11.440452 8.010803 34 H 2.470417 4.214239 3.203595 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144395 41 H 4.847976 7.102668 6.268739 9.801495 6.920574 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684625 8.601609 13.555105 9.809005 44 H 3.044626 4.662549 4.599613 9.535452 5.744040 45 H 2.631739 3.929808 3.455186 7.854367 4.314533 46 H 2.745160 4.782416 4.140490 8.473115 5.014405 47 H 2.699096 4.526521 4.395804 9.382195 5.560861 48 H 3.427877 5.713625 5.374978 10.150545 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015535 9.053884 8.999618 7.885111 6.674508 27 C 8.706670 9.619014 9.369450 8.139131 7.046842 28 C 10.083656 11.000499 10.732999 9.484337 8.412932 29 C 10.820403 11.833999 11.694285 10.505178 9.356479 30 C 10.279619 11.387073 11.407706 10.316571 9.085732 31 C 8.923630 10.050471 10.126521 9.085026 7.826044 32 H 8.965774 9.529461 9.243806 8.345795 7.704977 33 H 8.978215 10.028559 10.214772 9.380443 8.252686 34 H 5.149288 6.027662 5.844189 4.703442 3.517956 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289037 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286456 9.087138 8.705441 7.418703 6.423839 42 H 11.894964 12.899899 12.734419 11.525905 10.396919 43 H 10.990486 12.148152 12.253552 11.212379 9.951704 44 H 6.707959 7.877708 8.206681 7.445572 6.197740 45 H 5.310452 6.355984 6.568154 5.796733 4.630961 46 H 6.362746 7.338471 7.212622 6.061704 4.841998 47 H 6.749229 7.894673 8.044715 7.085090 5.784514 48 H 7.780707 8.868332 8.852745 7.736717 6.467175 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138762 5.137782 5.713070 6.259852 6.255410 33 H 3.393760 4.307297 4.736924 4.448314 3.557862 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256607 9.528866 9.938506 9.113504 37 H 8.326226 9.154246 10.513602 11.135733 10.472750 38 H 10.034500 10.646460 12.028853 12.830292 12.335227 39 H 8.101124 8.172886 9.469777 10.584758 10.536194 40 H 5.845710 6.097759 7.445962 8.444788 8.270251 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360045 3.611746 4.716638 5.485265 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717771 0.000000 33 H 2.931931 4.152748 0.000000 34 H 4.416209 5.388155 5.246158 0.000000 35 H 2.804243 7.004630 4.399275 3.488797 0.000000 36 H 7.763643 9.348664 8.016757 5.250611 5.199770 37 H 9.098673 9.414564 9.050764 5.696830 6.828815 38 H 10.984077 10.350758 10.832931 7.057666 8.936625 39 H 9.377406 8.350102 9.752937 4.963977 8.038074 40 H 7.067321 7.169762 7.724762 2.691111 5.585018 41 H 3.358320 5.064708 5.006570 3.154338 4.414027 42 H 3.376735 6.943451 5.222082 6.904325 5.947149 43 H 2.129379 6.934141 3.784982 6.532446 4.530450 44 H 2.971935 5.153366 2.541342 3.533714 2.451207 45 H 4.131001 4.682230 3.705236 2.395417 3.255551 46 H 4.353279 7.438488 6.391894 2.552954 3.054030 47 H 4.500952 8.579713 6.691628 3.837349 2.508586 48 H 3.199574 7.595340 5.774861 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175922 8.844807 10.138282 7.348486 5.422761 42 H 10.993710 12.213738 13.900965 11.566772 9.466306 43 H 9.610301 11.099051 13.062627 11.485756 9.182469 44 H 5.522564 6.719421 8.685130 7.983189 5.777257 45 H 4.826431 5.503053 7.206557 6.318555 4.272316 46 H 5.800037 6.802178 8.358537 6.287287 3.970787 47 H 5.429696 6.936659 8.818351 7.499697 5.133023 48 H 6.718215 8.072420 9.857028 7.990495 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478314 7.181643 6.118507 1.767090 0.000000 46 H 3.371531 6.436933 6.187932 4.651631 4.331886 47 H 4.720234 6.816444 6.074744 4.766735 4.906386 48 H 3.315816 5.104014 4.705299 4.427657 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469084938 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070564725 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000000 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1637. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 3532 1026. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1637. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 1268 224. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000059 0.000005688 0.000002216 2 9 0.000002877 0.000004298 0.000002032 3 9 -0.000002769 -0.000002414 -0.000001244 4 8 -0.000001047 -0.000001339 -0.000000674 5 7 0.000004797 -0.000001265 0.000000146 6 7 0.000004635 -0.000003730 -0.000000940 7 7 0.000007431 -0.000003057 -0.000000254 8 7 -0.000001457 0.000001276 0.000000339 9 7 -0.000003604 -0.000007469 -0.000003286 10 6 0.000006191 -0.000004748 -0.000001041 11 6 0.000006403 -0.000000926 0.000000382 12 6 0.000003142 0.000000591 0.000000615 13 6 0.000000248 0.000000730 0.000000386 14 6 -0.000001129 0.000003188 0.000001062 15 6 -0.000004048 0.000003376 0.000000810 16 6 -0.000000843 0.000003149 0.000001155 17 6 -0.000000269 0.000004009 0.000001522 18 6 -0.000001084 0.000001743 0.000000459 19 6 -0.000003365 -0.000005803 -0.000002814 20 6 -0.000001633 -0.000000243 -0.000000310 21 6 -0.000000879 -0.000000053 -0.000000079 22 6 -0.000001306 -0.000001936 -0.000000917 23 6 -0.000002599 -0.000004028 -0.000001823 24 6 -0.000003442 -0.000004214 -0.000001934 25 6 -0.000002883 -0.000002360 -0.000001263 26 6 0.000000174 0.000000830 0.000000398 27 6 -0.000001214 -0.000000884 -0.000000541 28 6 -0.000001361 -0.000000723 -0.000000479 29 6 -0.000000058 0.000001008 0.000000414 30 6 0.000001394 0.000002748 0.000001174 31 6 0.000001386 0.000002693 0.000001156 32 1 0.000006591 -0.000006704 -0.000001787 33 1 0.000006830 0.000000906 0.000001176 34 1 -0.000001339 -0.000001183 -0.000000606 35 1 -0.000000130 0.000004778 0.000001814 36 1 0.000000112 0.000004857 0.000001884 37 1 0.000000143 0.000001547 0.000000620 38 1 -0.000000808 -0.000001714 -0.000000770 39 1 -0.000004451 -0.000005811 -0.000002799 40 1 -0.000003512 -0.000002505 -0.000001404 41 1 -0.000002304 -0.000002270 -0.000001149 42 1 -0.000000189 0.000001053 0.000000396 43 1 0.000002429 0.000004158 0.000001911 44 1 0.000004054 0.000002354 0.000001396 45 1 0.000003127 0.000000069 0.000000415 46 1 -0.000005050 0.000001771 0.000000070 47 1 -0.000005004 0.000005047 0.000001340 48 1 -0.000004246 0.000003514 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002795 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 0.000000036 Search for a local minimum. Step number 217 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 217 DE= 2.46D-11 DEPred=-1.20D-12 R=-2.04D+01 Trust test=-2.04D+01 RLast= 2.56D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-3.30896326D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 -0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79712 0.00000 0.00000 0.00001 0.00001 2.79713 D16 0.75014 0.00000 0.00000 0.00001 0.00001 0.75016 D17 1.70791 0.00000 0.00000 0.00001 0.00001 1.70792 D18 -0.43069 0.00000 0.00000 0.00001 0.00001 -0.43067 D19 -2.47766 -0.00000 0.00000 0.00001 0.00001 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 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0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000217 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.716926D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103175 6.706957 2 9 0 -1.697964 11.030863 3.033325 3 9 0 2.321132 9.169675 -0.074247 4 8 0 1.177306 8.315295 4.492334 5 7 0 1.079657 11.286659 4.980767 6 7 0 2.365462 11.070303 5.325490 7 7 0 2.158592 13.025049 4.211876 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577047 4.015034 12.028607 10 6 0 2.968320 12.140071 4.844099 11 6 0 0.977268 12.448356 4.315576 12 6 0 0.046924 10.313797 5.240857 13 6 0 0.063483 9.133605 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262514 7.089589 3.487091 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170532 7.374850 8.072289 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820727 4.525173 11.313082 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209380 6.270719 10.078591 22 6 0 0.686356 5.659819 10.934073 23 6 0 1.889806 5.153214 10.432565 24 6 0 2.181373 5.264869 9.070394 25 6 0 1.275711 5.875511 8.223223 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221328 9.171601 1.995006 28 6 0 1.317696 9.627939 0.693627 29 6 0 0.424059 10.533394 0.153383 30 6 0 -0.604300 11.000366 0.960187 31 6 0 -0.697941 10.542416 2.259046 32 1 0 4.029016 12.289417 4.960259 33 1 0 0.037501 12.824268 3.946820 34 1 0 0.991856 7.854060 5.328285 35 1 0 -2.085135 8.975087 4.125315 36 1 0 -2.727363 7.232215 8.982015 37 1 0 -1.127593 6.672487 10.482508 38 1 0 0.464472 5.577907 11.988009 39 1 0 3.110687 4.872351 8.683995 40 1 0 1.494913 5.956726 7.169184 41 1 0 1.937666 8.464713 2.381693 42 1 0 0.534548 10.864836 -0.868150 43 1 0 -1.328842 11.713588 0.596346 44 1 0 -0.907544 10.831519 5.209451 45 1 0 0.199152 9.921029 6.243299 46 1 0 -0.412094 6.452174 3.721656 47 1 0 -2.178045 6.518125 3.627609 48 1 0 -1.197685 7.387418 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382620 3.401931 5.619256 3.012823 0.000000 6 N 6.201989 4.665511 5.724640 3.113828 1.348680 7 N 7.487712 4.498753 5.767250 4.819062 2.185702 8 N 2.551101 5.225475 7.390730 2.793670 4.523552 9 N 9.328374 12.568321 13.214640 9.002578 10.430030 10 C 7.364398 5.126738 5.782061 4.237969 2.077026 11 C 6.297031 3.287904 5.641477 4.141672 1.342573 12 C 3.966855 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752965 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243469 9.474306 4.990844 5.951763 18 C 2.538386 6.275023 8.760671 4.097475 5.467124 19 C 8.171589 11.458488 12.308219 7.974238 9.425881 20 C 3.975443 7.546957 9.488470 4.771024 6.242610 21 C 4.688198 8.631954 10.857603 6.108147 7.266986 22 C 6.059623 9.846568 11.669391 6.984883 8.201089 23 C 6.749036 10.107799 11.256602 6.767035 8.246065 24 C 6.283988 9.205549 9.944420 5.592127 7.362118 25 C 4.971897 7.896546 8.988461 4.458897 6.311298 26 C 5.204114 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021557 4.602997 29 C 7.740924 3.611721 2.347430 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531210 1.355778 4.055056 3.669359 3.334894 32 H 8.283885 6.172141 6.164082 4.913741 3.115231 33 H 6.208962 2.657557 5.894064 4.682689 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132762 10.547840 6.047870 6.851416 37 H 4.410473 8.649340 11.383089 6.625222 7.512103 38 H 6.753044 10.705009 12.721871 8.011652 9.059235 39 H 7.106786 9.642638 9.787603 5.758632 7.679995 40 H 4.915175 7.283314 7.966993 3.581794 5.776659 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889389 43 H 7.269892 2.557584 4.499277 5.745250 5.020586 44 H 3.696836 2.323796 6.411204 3.345480 2.051442 45 H 3.624966 3.890335 6.706617 2.569250 2.057722 46 H 4.223790 4.805378 5.409641 2.567364 5.213725 47 H 3.538324 4.576948 6.401331 3.903326 5.931490 48 H 4.648425 3.724849 4.678740 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806964 12.012229 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862962 0.000000 11 C 2.201372 1.318656 5.760541 11.720521 2.082946 12 C 2.440303 3.587315 3.289155 9.910083 3.468032 13 C 3.198323 4.419681 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691046 6.889047 3.133095 10.287456 6.726723 16 C 4.971776 6.463468 1.301534 8.865647 6.189103 17 C 6.463475 8.097459 2.300813 7.744383 7.715979 18 C 5.740839 7.617399 1.376349 6.843739 7.045112 19 C 8.882413 11.095650 6.465062 1.159412 9.992808 20 C 6.220465 8.289005 2.455742 5.377784 7.515796 21 C 7.228955 9.254545 3.729603 4.819513 8.482156 22 C 7.971759 10.079782 4.867798 3.501345 9.180894 23 C 7.830734 10.036682 5.070827 2.586423 9.011677 24 C 6.910952 9.155659 4.228669 3.501574 8.108591 25 C 6.047337 8.245379 2.849237 4.820629 7.316292 26 C 3.621366 4.165714 4.409968 11.310401 4.258617 27 C 4.000778 4.543351 5.167453 11.524441 4.470025 28 C 4.963102 4.962413 6.510140 12.848780 5.124625 29 C 5.550496 5.068364 7.178638 13.908677 5.572925 30 C 5.280174 4.722965 6.658393 13.740031 5.398825 31 C 4.366483 4.258731 5.336325 12.503062 4.761982 32 H 2.094528 2.144695 6.882987 10.891797 1.077439 33 H 3.224364 2.146996 6.088921 12.467810 3.140531 34 H 3.497287 5.417265 1.961385 8.143442 4.744548 35 H 5.063414 5.866762 3.314893 10.914415 6.005929 36 H 7.351051 8.954535 3.340553 7.705684 8.581970 37 H 7.624766 9.511828 4.075894 5.620153 8.857914 38 H 8.841342 10.899459 5.825720 3.483151 10.018318 39 H 7.088689 9.347342 4.861799 3.484095 8.220999 40 H 5.505064 7.690730 2.492030 5.632001 6.768361 41 H 3.954497 4.918846 4.919464 10.749427 4.542461 42 H 6.461860 5.754190 8.247112 14.916533 6.338711 43 H 6.035437 5.191742 7.413518 14.629835 6.057301 44 H 3.283755 3.899733 3.763635 10.633762 4.107080 45 H 2.618416 4.195357 2.695667 8.930887 3.814472 46 H 5.622651 7.074703 2.924645 9.531964 6.711129 47 H 6.651960 7.841418 3.442848 10.486340 7.718238 48 H 5.879922 6.795551 4.132818 11.228170 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644516 4.772241 3.903889 4.682938 18 C 6.703042 4.263521 4.238405 3.656516 4.326021 19 C 10.730343 8.835954 8.881191 8.881434 9.192129 20 C 7.544410 5.242682 5.249833 4.912718 5.438197 21 C 8.531335 6.309980 6.508879 6.131035 6.725141 22 C 9.485429 7.381131 7.567854 7.321312 7.829424 23 C 9.563962 7.548620 7.585050 7.508323 7.869326 24 C 8.698313 6.686770 6.541412 6.558245 6.809056 25 C 7.652521 5.486603 5.287220 5.200079 5.508859 26 C 3.289620 2.527682 1.516853 2.516190 3.004267 27 C 4.022652 3.635846 2.525830 3.555054 3.567991 28 C 4.603168 4.771013 3.793503 4.696192 4.572106 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384016 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704609 2.636445 1.919520 2.479564 3.009419 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918843 5.584719 5.821986 4.936894 5.688613 37 H 8.707592 6.489495 6.815487 6.306816 7.009140 38 H 10.311753 8.253912 8.534818 8.253653 8.805298 39 H 9.001689 7.131001 6.870025 7.025360 7.144848 40 H 7.110014 4.979878 4.552426 4.566404 4.737573 41 H 4.531189 3.894719 2.722396 3.780375 3.654316 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530314 10.534416 7.363126 28 C 6.071582 8.466924 7.874920 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898901 9.517925 30 C 5.829158 8.135074 7.910538 12.682325 9.047120 31 C 4.500094 6.782019 6.560216 11.426452 7.714712 32 H 7.059186 8.501300 7.732637 10.104545 8.038572 33 H 5.474154 7.182692 7.017651 11.440418 8.010790 34 H 2.470421 4.214249 3.203601 7.088304 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971404 9.579875 13.921220 10.586380 43 H 6.474588 8.684631 8.601609 13.555098 9.809003 44 H 3.044627 4.662568 4.599611 9.535424 5.744028 45 H 2.631747 3.929838 3.455191 7.854338 4.314523 46 H 2.745162 4.782409 4.140498 8.473147 5.014423 47 H 2.699093 4.526501 4.395805 9.382222 5.560872 48 H 3.427876 5.713616 5.374982 10.150571 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015549 9.053895 8.999617 7.885097 6.674493 27 C 8.706686 9.619029 9.369456 8.139125 7.046833 28 C 10.083672 11.000514 10.733005 9.484332 8.412925 29 C 10.820416 11.834011 11.694287 10.505170 9.356469 30 C 10.279631 11.387082 11.407703 10.316557 9.085718 31 C 8.923641 10.050478 10.126516 9.085010 7.826028 32 H 8.965827 9.529502 9.243795 8.345734 7.704922 33 H 8.978228 10.028562 10.214744 9.380390 8.252637 34 H 5.149305 6.027676 5.844190 4.703428 3.517940 35 H 6.802467 8.064202 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705450 7.418700 6.423833 42 H 11.894977 12.899912 12.734423 11.525898 10.396911 43 H 10.990496 12.148158 12.253547 11.212363 9.951689 44 H 6.707969 7.877708 8.206657 7.445527 6.197696 45 H 5.310473 6.355992 6.568129 5.796679 4.630907 46 H 6.362754 7.338486 7.212652 6.061746 4.842039 47 H 6.749224 7.894676 8.044739 7.085131 5.784553 48 H 7.780712 8.868343 8.852768 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138747 5.137763 5.713044 6.259823 6.255385 33 H 3.393777 4.307319 4.736949 4.448336 3.557879 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938511 9.113510 37 H 8.326251 9.154271 10.513626 11.135756 10.472772 38 H 10.034518 10.646482 12.028875 12.830311 12.335242 39 H 8.101100 8.172869 9.469764 10.584740 10.536171 40 H 5.845681 6.097736 7.445943 8.444767 8.270226 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611740 4.716632 5.485260 5.324349 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717752 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388151 5.246161 0.000000 35 H 2.804243 7.004624 4.399277 3.488798 0.000000 36 H 7.763651 9.348715 8.016777 5.250621 5.199769 37 H 9.098696 9.414657 9.050805 5.696858 6.828818 38 H 10.984091 10.350827 10.832949 7.057686 8.936627 39 H 9.377379 8.349994 9.752860 4.963952 8.038070 40 H 7.067292 7.169659 7.724689 2.691069 5.585015 41 H 3.358320 5.064693 5.006593 3.154340 4.414026 42 H 3.376735 6.943421 5.222103 6.904326 5.947149 43 H 2.129379 6.934116 3.784994 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533709 2.451206 45 H 4.131000 4.682234 3.705232 2.395410 3.255553 46 H 4.353276 7.438481 6.391902 2.552963 3.054030 47 H 4.500953 8.579707 6.691635 3.837355 2.508586 48 H 3.199573 7.595330 5.774872 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138307 7.348473 5.422740 42 H 10.993714 12.213760 13.900984 11.566756 9.466287 43 H 9.610308 11.099072 13.062640 11.485731 9.182443 44 H 5.522587 6.719456 8.685143 7.983126 5.777193 45 H 4.826466 5.503106 7.206580 6.318480 4.272232 46 H 5.800027 6.802176 8.358547 6.287339 3.970844 47 H 5.429672 6.936636 8.818345 7.499753 5.133084 48 H 6.718203 8.072416 9.857034 7.990535 5.625133 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436928 6.187929 4.651630 4.331889 47 H 4.720231 6.816443 6.074745 4.766735 4.906389 48 H 3.315817 5.104013 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468680296 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070160094 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000000 -0.000015 0.000017 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2175. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000172 0.000005679 0.000002219 2 9 0.000002902 0.000004313 0.000002000 3 9 -0.000002758 -0.000002406 -0.000001266 4 8 -0.000001123 -0.000001326 -0.000000581 5 7 0.000004774 -0.000001318 -0.000000022 6 7 0.000004601 -0.000003648 -0.000000732 7 7 0.000007382 -0.000003137 -0.000000370 8 7 -0.000001427 0.000001285 0.000000269 9 7 -0.000003670 -0.000007448 -0.000003343 10 6 0.000006207 -0.000004766 -0.000001089 11 6 0.000006450 -0.000000790 0.000000540 12 6 0.000003149 0.000000535 0.000000580 13 6 0.000000310 0.000000804 0.000000320 14 6 -0.000001161 0.000003128 0.000001112 15 6 -0.000004030 0.000003416 0.000000834 16 6 -0.000000961 0.000003173 0.000001068 17 6 -0.000000307 0.000004087 0.000001569 18 6 -0.000001127 0.000001658 0.000000502 19 6 -0.000003149 -0.000005929 -0.000002620 20 6 -0.000001619 -0.000000255 -0.000000228 21 6 -0.000000891 -0.000000015 -0.000000126 22 6 -0.000001406 -0.000001851 -0.000000902 23 6 -0.000002678 -0.000003989 -0.000001848 24 6 -0.000003464 -0.000004219 -0.000002098 25 6 -0.000002887 -0.000002377 -0.000001278 26 6 0.000000172 0.000000840 0.000000313 27 6 -0.000001273 -0.000000854 -0.000000484 28 6 -0.000001316 -0.000000789 -0.000000437 29 6 -0.000000084 0.000001055 0.000000376 30 6 0.000001345 0.000002753 0.000001226 31 6 0.000001438 0.000002600 0.000001188 32 1 0.000006587 -0.000006692 -0.000001776 33 1 0.000006844 0.000000863 0.000001174 34 1 -0.000001332 -0.000001161 -0.000000660 35 1 -0.000000100 0.000004752 0.000001825 36 1 0.000000139 0.000004838 0.000001898 37 1 0.000000175 0.000001592 0.000000617 38 1 -0.000000786 -0.000001700 -0.000000738 39 1 -0.000004437 -0.000005857 -0.000002798 40 1 -0.000003532 -0.000002530 -0.000001405 41 1 -0.000002307 -0.000002245 -0.000001152 42 1 -0.000000178 0.000001057 0.000000370 43 1 0.000002417 0.000004162 0.000001902 44 1 0.000004088 0.000002346 0.000001412 45 1 0.000003150 0.000000068 0.000000414 46 1 -0.000005063 0.000001761 0.000000060 47 1 -0.000005004 0.000005044 0.000001334 48 1 -0.000004232 0.000003495 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007448 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000028 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= 1.41D-11 DEPred=-1.72D-11 R=-8.21D-01 Trust test=-8.21D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-2.08157237D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002815 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000168 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.028981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103201 6.706965 2 9 0 -1.697972 11.030852 3.033314 3 9 0 2.321149 9.169682 -0.074237 4 8 0 1.177311 8.315308 4.492343 5 7 0 1.079641 11.286670 4.980770 6 7 0 2.365443 11.070327 5.325510 7 7 0 2.158572 13.025062 4.211877 8 7 0 -0.480506 7.326296 6.511773 9 7 0 3.577038 4.014997 12.028592 10 6 0 2.968298 12.140095 4.844117 11 6 0 0.977251 12.448362 4.315569 12 6 0 0.046912 10.313803 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258128 8.319258 4.395881 15 6 0 -1.262497 7.089581 3.487094 16 6 0 -1.427896 7.895380 5.824324 17 6 0 -2.170520 7.374876 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820721 4.525144 11.313070 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209357 6.270754 10.078597 22 6 0 0.686376 5.659846 10.934076 23 6 0 1.889803 5.153196 10.432557 24 6 0 2.181350 5.264815 9.070378 25 6 0 1.275691 5.875466 8.223211 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317707 9.627942 0.693631 29 6 0 0.424066 10.533388 0.153381 30 6 0 -0.604300 11.000355 0.960180 31 6 0 -0.697943 10.542408 2.259040 32 1 0 4.028992 12.289450 4.960288 33 1 0 0.037485 12.824263 3.946798 34 1 0 0.991858 7.854068 5.328291 35 1 0 -2.085133 8.975076 4.125307 36 1 0 -2.727347 7.232251 8.982028 37 1 0 -1.127551 6.672558 10.482521 38 1 0 0.464508 5.577962 11.988017 39 1 0 3.110646 4.872262 8.683971 40 1 0 1.494877 5.956654 7.169167 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534556 10.864828 -0.868152 43 1 0 -1.328845 11.713571 0.596333 44 1 0 -0.907559 10.831519 5.209444 45 1 0 0.199136 9.921038 6.243299 46 1 0 -0.412075 6.452171 3.721668 47 1 0 -2.178026 6.518113 3.627609 48 1 0 -1.197662 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401935 5.619259 3.012821 0.000000 6 N 6.201959 4.665518 5.724655 3.113832 1.348680 7 N 7.487684 4.498757 5.767248 4.819057 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523560 9 N 9.328373 12.568332 13.214632 9.002578 10.430054 10 C 7.364368 5.126744 5.782072 4.237969 2.077026 11 C 6.297005 3.287906 5.641471 4.141667 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752980 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990837 5.951741 18 C 2.538386 6.275024 8.760668 4.097471 5.467119 19 C 8.171588 11.458498 12.308211 7.974237 9.425902 20 C 3.975442 7.546961 9.488466 4.771021 6.242614 21 C 4.688198 8.631948 10.857590 6.108132 7.266964 22 C 6.059624 9.846566 11.669378 6.984871 8.201077 23 C 6.749036 10.107807 11.256595 6.767033 8.246081 24 C 6.283986 9.205567 9.944421 5.592138 7.362160 25 C 4.971895 7.896563 8.988464 4.458911 6.311339 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930908 4.929594 30 C 6.833822 2.344127 3.602726 4.781191 4.368383 31 C 5.531201 1.355778 4.055056 3.669359 3.334897 32 H 8.283854 6.172149 6.164099 4.913743 3.115231 33 H 6.208939 2.657553 5.894049 4.682681 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132754 10.547838 6.047862 6.851389 37 H 4.410474 8.649323 11.383070 6.625198 7.512057 38 H 6.753045 10.705001 12.721853 8.011634 9.059209 39 H 7.106784 9.642664 9.787611 5.758654 7.680059 40 H 4.915171 7.283340 7.967004 3.581826 5.776727 41 H 6.501282 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889394 43 H 7.269885 2.557583 4.499277 5.745250 5.020591 44 H 3.696809 2.323796 6.411204 3.345480 2.051443 45 H 3.624935 3.890336 6.706618 2.569249 2.057722 46 H 4.223802 4.805380 5.409646 2.567366 5.213726 47 H 3.538350 4.576948 6.401332 3.903327 5.931490 48 H 4.648440 3.724851 4.678739 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688063 0.000000 9 N 9.806985 12.012258 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862986 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587314 3.289164 9.910102 3.468032 13 C 3.198327 4.419679 2.953897 9.960679 4.224034 14 C 4.643582 5.818271 2.463263 10.008185 5.715102 15 C 5.691051 6.889046 3.133085 10.287436 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463448 8.097436 2.300813 7.744383 7.715952 18 C 5.740829 7.617394 1.376349 6.843739 7.045103 19 C 8.882430 11.095674 6.465061 1.159412 9.992828 20 C 6.220464 8.289009 2.455742 5.377784 7.515796 21 C 7.228923 9.254521 3.729601 4.819513 8.482125 22 C 7.971736 10.079768 4.867796 3.501345 9.180872 23 C 7.830747 10.036701 5.070826 2.586423 9.011691 24 C 6.910998 9.155707 4.228669 3.501574 8.108641 25 C 6.047380 8.245423 2.849238 4.820629 7.316337 26 C 3.621376 4.165714 4.409970 11.310404 4.258624 27 C 4.000791 4.543348 5.167453 11.524438 4.470033 28 C 4.963117 4.962412 6.510139 12.848776 5.124636 29 C 5.550510 5.068366 7.178638 13.908677 5.572937 30 C 5.280187 4.722968 6.658394 13.740035 5.398836 31 C 4.366494 4.258734 5.336328 12.503068 4.761990 32 H 2.094528 2.144695 6.882993 10.891821 1.077439 33 H 3.224364 2.146997 6.088929 12.467838 3.140531 34 H 3.497293 5.417266 1.961385 8.143443 4.744552 35 H 5.063417 5.866763 3.314894 10.914416 6.005931 36 H 7.351017 8.954507 3.340553 7.705683 8.581936 37 H 7.624706 9.511776 4.075890 5.620153 8.857852 38 H 8.841302 10.899427 5.825717 3.483151 10.018277 39 H 7.088765 9.347417 4.861800 3.484095 8.221079 40 H 5.505143 7.690802 2.492032 5.632002 6.768439 41 H 3.954509 4.918841 4.919462 10.749420 4.542467 42 H 6.461875 5.754193 8.247112 14.916531 6.338724 43 H 6.035449 5.191747 7.413521 14.629842 6.057312 44 H 3.283754 3.899734 3.763645 10.633784 4.107080 45 H 2.618412 4.195357 2.695678 8.930910 3.814470 46 H 5.622657 7.074703 2.924630 9.531937 6.711133 47 H 6.651964 7.841417 3.442838 10.486318 7.718240 48 H 5.879928 6.795550 4.132809 11.228148 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054199 4.644498 4.772233 3.903890 4.682946 18 C 6.703040 4.263518 4.238403 3.656515 4.326017 19 C 10.730368 8.835971 8.881196 8.881431 9.192111 20 C 7.544416 5.242688 5.249833 4.912717 5.438188 21 C 8.531317 6.309965 6.508869 6.131032 6.725138 22 C 9.485420 7.381124 7.567847 7.321309 7.829418 23 C 9.563982 7.548634 7.585053 7.508320 7.869309 24 C 8.698357 6.686804 6.541427 6.558243 6.809031 25 C 7.652561 5.486637 5.287236 5.200078 5.508836 26 C 3.289617 2.527682 1.516853 2.516190 3.004269 27 C 4.022646 3.635847 2.525830 3.555055 3.567993 28 C 4.603163 4.771014 3.793503 4.696193 4.572107 29 C 4.614861 5.106159 4.334260 5.072569 5.081137 30 C 3.982042 4.384018 3.832055 4.406792 4.702412 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563650 33 H 1.077243 2.824373 3.702334 4.709073 5.898124 34 H 4.704610 2.636449 1.919521 2.479562 3.009412 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918819 5.584698 5.821977 4.936895 5.688623 37 H 8.707548 6.489460 6.815466 6.306811 7.009145 38 H 10.311730 8.253895 8.534805 8.253649 8.805296 39 H 9.001755 7.131050 6.870048 7.025360 7.144817 40 H 7.110079 4.979933 4.552455 4.566403 4.737540 41 H 4.531183 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153162 5.413612 6.115856 6.037389 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734839 27 C 4.828128 7.187929 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522917 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682329 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059182 8.501271 7.732626 10.104564 8.038570 33 H 5.474151 7.182677 7.017651 11.440443 8.010799 34 H 2.470418 4.214241 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032633 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268740 9.801498 6.920577 42 H 7.580111 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601609 13.555104 9.809005 44 H 3.044625 4.662551 4.599611 9.535444 5.744036 45 H 2.631742 3.929815 3.455187 7.854359 4.314530 46 H 2.745160 4.782414 4.140491 8.473122 5.014408 47 H 2.699095 4.526517 4.395805 9.382202 5.560865 48 H 3.427877 5.713623 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885108 6.674505 27 C 8.706674 9.619018 9.369452 8.139131 7.046841 28 C 10.083661 11.000503 10.733001 9.484337 8.412931 29 C 10.820406 11.834002 11.694286 10.505177 9.356477 30 C 10.279622 11.387075 11.407705 10.316568 9.085729 31 C 8.923632 10.050473 10.126520 9.085023 7.826041 32 H 8.965790 9.529475 9.243808 8.345785 7.704968 33 H 8.978216 10.028558 10.214765 9.380431 8.252675 34 H 5.149292 6.027666 5.844189 4.703439 3.517953 35 H 6.802467 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087143 8.705444 7.418704 6.423838 42 H 11.894967 12.899902 12.734421 11.525904 10.396918 43 H 10.990488 12.148153 12.253551 11.212375 9.951701 44 H 6.707959 7.877706 8.206674 7.445560 6.197728 45 H 5.310457 6.355985 6.568147 5.796720 4.630948 46 H 6.362747 7.338474 7.212629 6.061714 4.842007 47 H 6.749229 7.894674 8.044722 7.085101 5.784524 48 H 7.780708 8.868334 8.852751 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138756 5.137776 5.713060 6.259840 6.255400 33 H 3.393765 4.307305 4.736933 4.448322 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326231 9.154252 10.513607 11.135738 10.472755 38 H 10.034505 10.646466 12.028859 12.830297 12.335230 39 H 8.101119 8.172883 9.469775 10.584754 10.536190 40 H 5.845704 6.097755 7.445958 8.444784 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360045 3.611745 4.716638 5.485266 5.324354 47 H 3.995958 4.611081 5.522626 5.913000 5.448144 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717763 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388156 5.246159 0.000000 35 H 2.804243 7.004627 4.399274 3.488797 0.000000 36 H 7.763645 9.348678 8.016759 5.250613 5.199770 37 H 9.098678 9.414589 9.050771 5.696837 6.828815 38 H 10.984080 10.350778 10.832933 7.057671 8.936625 39 H 9.377400 8.350081 9.752920 4.963972 8.038073 40 H 7.067315 7.169742 7.724746 2.691102 5.585018 41 H 3.358320 5.064703 5.006579 3.154339 4.414026 42 H 3.376735 6.943439 5.222089 6.904325 5.947149 43 H 2.129379 6.934130 3.784985 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533712 2.451207 45 H 4.131001 4.682231 3.705234 2.395415 3.255552 46 H 4.353279 7.438487 6.391897 2.552956 3.054030 47 H 4.500953 8.579711 6.691629 3.837351 2.508585 48 H 3.199575 7.595335 5.774865 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844814 10.138289 7.348484 5.422757 42 H 10.993711 12.213743 13.900970 11.566769 9.466302 43 H 9.610302 11.099056 13.062629 11.485751 9.182463 44 H 5.522567 6.719427 8.685131 7.983173 5.777241 45 H 4.826439 5.503065 7.206561 6.318537 4.272296 46 H 5.800034 6.802177 8.358539 6.287299 3.970800 47 H 5.429692 6.936654 8.818351 7.499712 5.133038 48 H 6.718213 8.072419 9.857029 7.990504 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651631 4.331887 47 H 4.720232 6.816443 6.074744 4.766735 4.906387 48 H 3.315814 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469003888 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070483668 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000000 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.83D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000000089 0.000005722 0.000002233 2 9 0.000002867 0.000004285 0.000002046 3 9 -0.000002800 -0.000002406 -0.000001219 4 8 -0.000001018 -0.000001334 -0.000000713 5 7 0.000004840 -0.000001334 0.000000272 6 7 0.000004558 -0.000003705 -0.000001056 7 7 0.000007509 -0.000003007 -0.000000210 8 7 -0.000001502 0.000001210 0.000000543 9 7 -0.000003678 -0.000007411 -0.000003362 10 6 0.000006196 -0.000004749 -0.000001014 11 6 0.000006384 -0.000000994 0.000000309 12 6 0.000003168 0.000000665 0.000000629 13 6 0.000000240 0.000000678 0.000000424 14 6 -0.000001117 0.000003218 0.000000980 15 6 -0.000004057 0.000003370 0.000000805 16 6 -0.000000713 0.000003097 0.000001262 17 6 -0.000000193 0.000003965 0.000001511 18 6 -0.000000967 0.000001800 0.000000269 19 6 -0.000003018 -0.000006045 -0.000002469 20 6 -0.000001655 -0.000000236 -0.000000321 21 6 -0.000000905 -0.000000022 -0.000000207 22 6 -0.000001521 -0.000001855 -0.000000832 23 6 -0.000002699 -0.000003956 -0.000001945 24 6 -0.000003409 -0.000004170 -0.000002169 25 6 -0.000003012 -0.000002291 -0.000001273 26 6 0.000000160 0.000000818 0.000000438 27 6 -0.000001172 -0.000000899 -0.000000591 28 6 -0.000001362 -0.000000694 -0.000000523 29 6 -0.000000064 0.000000988 0.000000456 30 6 0.000001439 0.000002733 0.000001134 31 6 0.000001340 0.000002758 0.000001124 32 1 0.000006585 -0.000006702 -0.000001795 33 1 0.000006805 0.000000928 0.000001170 34 1 -0.000001355 -0.000001200 -0.000000581 35 1 -0.000000151 0.000004802 0.000001804 36 1 0.000000106 0.000004859 0.000001865 37 1 0.000000162 0.000001519 0.000000630 38 1 -0.000000790 -0.000001742 -0.000000723 39 1 -0.000004401 -0.000005830 -0.000002780 40 1 -0.000003501 -0.000002508 -0.000001361 41 1 -0.000002300 -0.000002284 -0.000001132 42 1 -0.000000190 0.000001048 0.000000412 43 1 0.000002434 0.000004152 0.000001919 44 1 0.000004024 0.000002364 0.000001391 45 1 0.000003115 0.000000059 0.000000411 46 1 -0.000005039 0.000001769 0.000000078 47 1 -0.000005010 0.000005046 0.000001344 48 1 -0.000004246 0.000003522 0.000000818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007509 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000262 RMS 0.000000060 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= 3.64D-12 DEPred=-1.03D-11 R=-3.54D-01 Trust test=-3.54D-01 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-7.87020925D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005442 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000324 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-3.789079D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902601 8.103152 6.706950 2 9 0 -1.697955 11.030875 3.033337 3 9 0 2.321115 9.169667 -0.074257 4 8 0 1.177302 8.315284 4.492327 5 7 0 1.079672 11.286649 4.980764 6 7 0 2.365479 11.070282 5.325471 7 7 0 2.158610 13.025037 4.211874 8 7 0 -0.480507 7.326308 6.511778 9 7 0 3.577054 4.015066 12.028622 10 6 0 2.968339 12.140049 4.844081 11 6 0 0.977284 12.448351 4.315582 12 6 0 0.046936 10.313792 5.240859 13 6 0 0.063483 9.133602 4.239503 14 6 0 -1.258136 8.319267 4.395884 15 6 0 -1.262530 7.089597 3.487087 16 6 0 -1.427902 7.895379 5.824324 17 6 0 -2.170542 7.374825 8.072281 18 6 0 -0.877210 7.027832 7.795474 19 6 0 2.820733 4.525198 11.313095 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209402 6.270685 10.078585 22 6 0 0.686336 5.659794 10.934071 23 6 0 1.889808 5.153231 10.432574 24 6 0 2.181395 5.264919 9.070409 25 6 0 1.275730 5.875552 8.223235 26 6 0 0.192752 9.629653 2.811895 27 6 0 1.221319 9.171596 1.995001 28 6 0 1.317685 9.627937 0.693622 29 6 0 0.424053 10.533399 0.153384 30 6 0 -0.604300 11.000376 0.960194 31 6 0 -0.697939 10.542423 2.259052 32 1 0 4.029038 12.289388 4.960230 33 1 0 0.037515 12.824272 3.946839 34 1 0 0.991854 7.854053 5.328280 35 1 0 -2.085136 8.975098 4.125322 36 1 0 -2.727378 7.232180 8.982003 37 1 0 -1.127633 6.672419 10.482495 38 1 0 0.464437 5.577855 11.988002 39 1 0 3.110726 4.872434 8.684018 40 1 0 1.494948 5.956793 7.169201 41 1 0 1.937654 8.464702 2.381683 42 1 0 0.534539 10.864843 -0.868148 43 1 0 -1.328838 11.713604 0.596357 44 1 0 -0.907529 10.831519 5.209459 45 1 0 0.199167 9.921021 6.243299 46 1 0 -0.412111 6.452177 3.721646 47 1 0 -2.178062 6.518138 3.627608 48 1 0 -1.197704 7.387430 2.442116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849554 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647060 4.215471 4.784554 0.000000 5 N 5.382646 3.401928 5.619255 3.012825 0.000000 6 N 6.202017 4.665505 5.724628 3.113825 1.348680 7 N 7.487738 4.498748 5.767252 4.819065 2.185702 8 N 2.551101 5.225471 7.390732 2.793670 4.523545 9 N 9.328375 12.568312 13.214650 9.002579 10.430011 10 C 7.364426 5.126731 5.782051 4.237968 2.077026 11 C 6.297055 3.287901 5.641483 4.141677 1.342573 12 C 3.966878 2.903792 5.893332 2.414966 1.442444 13 C 3.993467 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752951 3.991135 5.463733 2.909569 5.033113 16 C 1.731166 4.206409 7.104379 2.955948 4.301190 17 C 1.711870 6.243476 9.474308 4.990851 5.951784 18 C 2.538386 6.275024 8.760673 4.097479 5.467129 19 C 8.171590 11.458480 12.308228 7.974239 9.425864 20 C 3.975443 7.546954 9.488475 4.771027 6.242607 21 C 4.688196 8.631960 10.857616 6.108160 7.267006 22 C 6.059622 9.846571 11.669404 6.984894 8.201102 23 C 6.749037 10.107792 11.256610 6.767036 8.246051 24 C 6.283989 9.205534 9.944420 5.592116 7.362079 25 C 4.971898 7.896531 8.988459 4.458885 6.311262 26 C 5.204120 2.363733 3.615437 2.349629 2.869888 27 C 6.352225 3.613478 2.343369 2.640425 3.661734 28 C 7.503060 4.066521 1.344068 4.021557 4.602995 29 C 7.740927 3.611721 2.347430 4.930907 4.929587 30 C 6.833835 2.344127 3.602726 4.781191 4.368375 31 C 5.531218 1.355778 4.055056 3.669359 3.334890 32 H 8.283914 6.172133 6.164066 4.913739 3.115231 33 H 6.208984 2.657559 5.894080 4.682697 2.125883 34 H 4.138788 4.753319 5.717095 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011366 36 H 2.442368 7.132771 10.547842 6.047878 6.851442 37 H 4.410471 8.649357 11.383107 6.625243 7.512147 38 H 6.753042 10.705017 12.721889 8.011669 9.059261 39 H 7.106788 9.642614 9.787598 5.758613 7.679936 40 H 4.915178 7.283291 7.966982 3.581765 5.776597 41 H 6.501286 4.497505 2.583729 2.248395 3.931252 42 H 8.764872 4.498131 2.587613 5.970602 5.889386 43 H 7.269900 2.557584 4.499277 5.745250 5.020582 44 H 3.696860 2.323796 6.411205 3.345480 2.051442 45 H 3.624995 3.890335 6.706617 2.569250 2.057723 46 H 4.223777 4.805376 5.409636 2.567363 5.213724 47 H 3.538300 4.576949 6.401329 3.903325 5.931489 48 H 4.648412 3.724847 4.678739 3.271839 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688050 0.000000 9 N 9.806947 12.012207 7.606819 0.000000 10 C 1.318931 1.355931 6.152061 10.862942 0.000000 11 C 2.201372 1.318656 5.760534 11.720499 2.082946 12 C 2.440303 3.587315 3.289147 9.910066 3.468032 13 C 3.198318 4.419682 2.953891 9.960671 4.224030 14 C 4.643576 5.818272 2.463266 10.008192 5.715099 15 C 5.691042 6.889046 3.133105 10.287474 6.726720 16 C 4.971781 6.463471 1.301534 8.865649 6.189107 17 C 6.463501 8.097480 2.300813 7.744384 7.716005 18 C 5.740849 7.617405 1.376349 6.843740 7.045121 19 C 8.882399 11.095630 6.465064 1.159412 9.992792 20 C 6.220468 8.289003 2.455743 5.377785 7.515797 21 C 7.228986 9.254569 3.729605 4.819513 8.482188 22 C 7.971781 10.079798 4.867799 3.501346 9.180917 23 C 7.830725 10.036667 5.070829 2.586424 9.011665 24 C 6.910910 9.155616 4.228669 3.501574 8.108548 25 C 6.047297 8.245340 2.849237 4.820630 7.316251 26 C 3.621356 4.165714 4.409967 11.310400 4.258610 27 C 4.000768 4.543352 5.167454 11.524445 4.470017 28 C 4.963090 4.962412 6.510141 12.848786 5.124615 29 C 5.550483 5.068361 7.178637 13.908680 5.572913 30 C 5.280163 4.722960 6.658392 13.740028 5.398814 31 C 4.366474 4.258727 5.336323 12.503058 4.761973 32 H 2.094528 2.144695 6.882983 10.891779 1.077439 33 H 3.224365 2.146996 6.088914 12.467785 3.140531 34 H 3.497282 5.417264 1.961385 8.143443 4.744545 35 H 5.063411 5.866760 3.314893 10.914416 6.005926 36 H 7.351084 8.954563 3.340553 7.705685 8.582002 37 H 7.624823 9.511879 4.075897 5.620153 8.857973 38 H 8.841382 10.899491 5.825722 3.483152 10.018359 39 H 7.088621 9.347274 4.861798 3.484095 8.220926 40 H 5.504992 7.690664 2.492028 5.632001 6.768289 41 H 3.954488 4.918849 4.919465 10.749434 4.542455 42 H 6.461847 5.754187 8.247112 14.916536 6.338698 43 H 6.035426 5.191735 7.413517 14.629831 6.057289 44 H 3.283756 3.899732 3.763626 10.633743 4.107081 45 H 2.618419 4.195357 2.695658 8.930867 3.814474 46 H 5.622647 7.074703 2.924658 9.531989 6.711125 47 H 6.651956 7.841418 3.442858 10.486361 7.718235 48 H 5.879916 6.795550 4.132827 11.228190 6.761121 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439241 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866806 3.896902 2.549980 1.529058 0.000000 16 C 5.365704 2.892110 2.503814 1.499648 2.477763 17 C 7.054237 4.644533 4.772248 3.903889 4.682931 18 C 6.703045 4.263524 4.238407 3.656517 4.326023 19 C 10.730324 8.835939 8.881189 8.881438 9.192147 20 C 7.544405 5.242678 5.249833 4.912720 5.438206 21 C 8.531353 6.309994 6.508889 6.131038 6.725142 22 C 9.485439 7.381138 7.567862 7.321316 7.829430 23 C 9.563946 7.548608 7.585048 7.508326 7.869341 24 C 8.698273 6.686739 6.541400 6.558247 6.809078 25 C 7.652484 5.486572 5.287207 5.200081 5.508880 26 C 3.289623 2.527681 1.516853 2.516189 3.004266 27 C 4.022657 3.635847 2.525830 3.555053 3.567989 28 C 4.603173 4.771013 3.793503 4.696192 4.572104 29 C 4.614867 5.106157 4.334260 5.072568 5.081133 30 C 3.982043 4.384016 3.832055 4.406791 4.702409 31 C 3.266228 3.081928 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118990 6.635854 7.563641 33 H 1.077243 2.824374 3.702347 4.709079 5.898135 34 H 4.704609 2.636442 1.919519 2.479565 3.009424 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918866 5.584739 5.821994 4.936893 5.688603 37 H 8.707634 6.489527 6.815507 6.306820 7.009134 38 H 10.311777 8.253929 8.534831 8.253657 8.805301 39 H 9.001629 7.130956 6.870004 7.025362 7.144877 40 H 7.109954 4.979828 4.552400 4.566404 4.737604 41 H 4.531196 3.894719 2.722396 3.780374 3.654314 42 H 5.438251 6.153160 5.413612 6.115854 6.037385 43 H 4.437419 5.042185 4.676268 5.095383 5.453638 44 H 2.639258 1.086292 2.183255 2.663877 4.134558 45 H 3.272454 1.087350 2.157229 2.846452 4.213101 46 H 6.183630 4.175021 2.772076 2.157864 1.088362 47 H 6.752551 4.686169 3.498513 2.163464 1.088353 48 H 5.818365 4.236235 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715933 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714139 3.015038 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195470 4.257326 1.427012 2.791363 24 C 5.521178 4.938352 3.753450 2.446544 2.417685 25 C 4.140543 3.761303 2.479089 3.709140 1.398283 26 C 3.835226 6.192016 5.722792 10.258272 6.734840 27 C 4.828128 7.187937 6.530316 10.534420 7.363129 28 C 6.071583 8.466927 7.874923 11.877302 8.739328 29 C 6.522917 8.911646 8.507868 12.898903 9.517927 30 C 5.829159 8.135079 7.910539 12.682324 9.047120 31 C 4.500095 6.782025 6.560217 11.426449 7.714712 32 H 7.059190 8.501328 7.732648 10.104530 8.038576 33 H 5.474157 7.182706 7.017651 11.440396 8.010783 34 H 2.470422 4.214255 3.203605 7.088306 3.802836 35 H 2.117631 4.259889 4.326770 9.774110 5.691205 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825386 2.718486 2.721969 4.570563 2.155807 38 H 6.851480 5.050256 4.634624 2.667530 3.396654 39 H 6.157531 5.876051 4.619404 2.667717 3.397224 40 H 3.756310 4.032640 2.677028 4.580286 2.144395 41 H 4.847977 7.102676 6.268747 9.801512 6.920586 42 H 7.580111 9.971407 9.579877 13.921224 10.586382 43 H 6.474589 8.684636 8.601611 13.555095 9.809003 44 H 3.044629 4.662582 4.599611 9.535407 5.744021 45 H 2.631752 3.929861 3.455195 7.854320 4.314517 46 H 2.745163 4.782403 4.140503 8.473171 5.014436 47 H 2.699091 4.526487 4.395805 9.382242 5.560880 48 H 3.427876 5.713609 5.374985 10.150589 6.475077 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015559 9.053903 8.999617 7.885088 6.674483 27 C 8.706698 9.619040 9.369460 8.139120 7.046827 28 C 10.083684 11.000526 10.733010 9.484328 8.412920 29 C 10.820426 11.834020 11.694289 10.505164 9.356463 30 C 10.279639 11.387088 11.407702 10.316547 9.085709 31 C 8.923649 10.050484 10.126514 9.084998 7.826016 32 H 8.965864 9.529530 9.243786 8.345688 7.704881 33 H 8.978240 10.028566 10.214726 9.380352 8.252603 34 H 5.149317 6.027687 5.844192 4.703419 3.517928 35 H 6.802468 8.064203 8.377845 7.511498 6.139666 36 H 2.909840 4.235140 5.267314 5.289043 4.294303 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286487 9.087170 8.705457 7.418698 6.423829 42 H 11.894987 12.899921 12.734425 11.525893 10.396906 43 H 10.990503 12.148164 12.253544 11.212352 9.951678 44 H 6.707978 7.877711 8.206642 7.445496 6.197667 45 H 5.310490 6.356000 6.568114 5.796642 4.630870 46 H 6.362760 7.338497 7.212673 6.061776 4.842067 47 H 6.749219 7.894677 8.044756 7.085161 5.784582 48 H 7.780715 8.868350 8.852785 7.736771 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138738 5.137752 5.713029 6.259807 6.255371 33 H 3.393787 4.307332 4.736963 4.448349 3.557889 34 H 3.181747 3.591563 4.973217 5.854985 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.235003 8.256618 9.528874 9.938514 9.113516 37 H 8.326269 9.154290 10.513644 11.135773 10.472789 38 H 10.034531 10.646498 12.028891 12.830325 12.335253 39 H 8.101082 8.172857 9.469753 10.584727 10.536154 40 H 5.845660 6.097720 7.445929 8.444752 8.270209 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124757 5.451767 46 H 3.360039 3.611736 4.716628 5.485256 5.324347 47 H 3.995957 4.611078 5.522624 5.912999 5.448145 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717741 0.000000 33 H 2.931954 4.152748 0.000000 34 H 4.416208 5.388148 5.246163 0.000000 35 H 2.804244 7.004621 4.399278 3.488799 0.000000 36 H 7.763658 9.348751 8.016795 5.250628 5.199768 37 H 9.098713 9.414723 9.050838 5.696878 6.828821 38 H 10.984103 10.350876 10.832965 7.057701 8.936628 39 H 9.377360 8.349916 9.752806 4.963934 8.038068 40 H 7.067272 7.169583 7.724637 2.691039 5.585013 41 H 3.358320 5.064683 5.006605 3.154341 4.414025 42 H 3.376735 6.943403 5.222116 6.904326 5.947149 43 H 2.129379 6.934101 3.785001 6.532446 4.530452 44 H 2.971937 5.153367 2.541336 3.533706 2.451206 45 H 4.131000 4.682237 3.705230 2.395406 3.255555 46 H 4.353274 7.438476 6.391907 2.552969 3.054029 47 H 4.500953 8.579703 6.691639 3.837359 2.508587 48 H 3.199572 7.595323 5.774878 3.652650 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263624 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304019 4.943496 4.291477 0.000000 40 H 4.768742 4.285787 4.942306 2.466017 0.000000 41 H 8.175931 8.844853 10.138324 7.348463 5.422724 42 H 10.993717 12.213777 13.900998 11.566745 9.466274 43 H 9.610313 11.099088 13.062650 11.485713 9.182425 44 H 5.522605 6.719484 8.685154 7.983084 5.777148 45 H 4.826492 5.503144 7.206599 6.318427 4.272172 46 H 5.800019 6.802173 8.358554 6.287377 3.970884 47 H 5.429654 6.936618 8.818340 7.499793 5.133128 48 H 6.718193 8.072412 9.857038 7.990564 5.625161 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181640 6.118506 1.767090 0.000000 46 H 3.371521 6.436923 6.187927 4.651630 4.331891 47 H 4.720229 6.816442 6.074746 4.766735 4.906391 48 H 3.315817 5.104011 4.705296 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467375481 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068855304 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 -0.000022 0.000025 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 3257. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 2400 2138. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3257. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000376 0.000005641 0.000002173 2 9 0.000002934 0.000004317 0.000001964 3 9 -0.000002691 -0.000002426 -0.000001329 4 8 -0.000001185 -0.000001318 -0.000000521 5 7 0.000004637 -0.000001207 -0.000000182 6 7 0.000004684 -0.000003697 -0.000000580 7 7 0.000007213 -0.000003227 -0.000000410 8 7 -0.000001440 0.000001345 0.000000095 9 7 -0.000003650 -0.000007473 -0.000003317 10 6 0.000006288 -0.000004721 -0.000001123 11 6 0.000006494 -0.000000701 0.000000600 12 6 0.000003098 0.000000435 0.000000562 13 6 0.000000344 0.000000920 0.000000197 14 6 -0.000001177 0.000003104 0.000001213 15 6 -0.000004029 0.000003425 0.000000840 16 6 -0.000001150 0.000003264 0.000000848 17 6 -0.000000325 0.000004119 0.000001595 18 6 -0.000001225 0.000001560 0.000000787 19 6 -0.000003208 -0.000005878 -0.000002692 20 6 -0.000001617 -0.000000249 -0.000000200 21 6 -0.000000816 -0.000000047 -0.000000101 22 6 -0.000001358 -0.000001849 -0.000000931 23 6 -0.000002767 -0.000003948 -0.000001847 24 6 -0.000003466 -0.000004249 -0.000002068 25 6 -0.000002853 -0.000002413 -0.000001230 26 6 0.000000136 0.000000911 0.000000208 27 6 -0.000001410 -0.000000794 -0.000000352 28 6 -0.000001324 -0.000000823 -0.000000362 29 6 -0.000000086 0.000001093 0.000000310 30 6 0.000001276 0.000002753 0.000001340 31 6 0.000001607 0.000002412 0.000001265 32 1 0.000006592 -0.000006692 -0.000001765 33 1 0.000006922 0.000000809 0.000001205 34 1 -0.000001287 -0.000001158 -0.000000687 35 1 -0.000000068 0.000004703 0.000001855 36 1 0.000000155 0.000004831 0.000001911 37 1 0.000000171 0.000001623 0.000000625 38 1 -0.000000768 -0.000001685 -0.000000770 39 1 -0.000004449 -0.000005872 -0.000002794 40 1 -0.000003527 -0.000002544 -0.000001445 41 1 -0.000002304 -0.000002232 -0.000001171 42 1 -0.000000172 0.000001063 0.000000344 43 1 0.000002400 0.000004179 0.000001879 44 1 0.000004154 0.000002327 0.000001423 45 1 0.000003169 0.000000091 0.000000409 46 1 -0.000005084 0.000001760 0.000000045 47 1 -0.000004991 0.000005043 0.000001326 48 1 -0.000004228 0.000003475 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007473 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000070 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= 1.59D-11 DEPred=-3.79D-11 R=-4.20D-01 Trust test=-4.20D-01 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-1.06707899D-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: 0.46620 0.53380 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 0.00000 2.04203 R37 2.64322 -0.00000 -0.00000 0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 -0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 -0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 -0.00000 0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 -0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 -0.00000 0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 -0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 0.00000 2.11560 A49 2.09201 0.00000 -0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 -0.00000 0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 -0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 0.00000 2.09338 A57 2.09376 -0.00000 -0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A59 2.09445 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 -0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 0.00000 -0.00000 2.10829 A64 2.08217 0.00000 -0.00000 0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 0.00000 2.13467 A68 2.04482 0.00000 -0.00000 0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 -0.00000 0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 -0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 -0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 -0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00001 0.00000 0.00001 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12098 D5 1.24370 -0.00000 0.00001 -0.00000 0.00001 1.24371 D6 -0.85112 0.00000 0.00001 -0.00000 0.00001 -0.85111 D7 -2.93438 -0.00000 0.00001 0.00000 0.00001 -2.93437 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 -0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08210 -0.00000 -0.00000 -0.00000 -0.00000 0.08209 D14 -1.34745 -0.00000 -0.00001 0.00000 -0.00001 -1.34746 D15 2.79714 -0.00000 -0.00001 0.00000 -0.00001 2.79713 D16 0.75017 -0.00000 -0.00001 0.00000 -0.00001 0.75016 D17 1.70792 -0.00000 -0.00001 0.00000 -0.00001 1.70792 D18 -0.43067 -0.00000 -0.00001 0.00000 -0.00001 -0.43067 D19 -2.47764 0.00000 -0.00001 0.00000 -0.00001 -2.47765 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 -0.00000 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0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.586790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706958 2 9 0 -1.697963 11.030863 3.033325 3 9 0 2.321133 9.169675 -0.074247 4 8 0 1.177307 8.315296 4.492335 5 7 0 1.079656 11.286660 4.980767 6 7 0 2.365460 11.070306 5.325490 7 7 0 2.158588 13.025051 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577045 4.015029 12.028607 10 6 0 2.968317 12.140075 4.844098 11 6 0 0.977265 12.448357 4.315576 12 6 0 0.046924 10.313797 5.240857 13 6 0 0.063484 9.133606 4.239504 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262512 7.089588 3.487091 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170530 7.374852 8.072289 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820726 4.525169 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209378 6.270722 10.078592 22 6 0 0.686357 5.659822 10.934074 23 6 0 1.889805 5.153212 10.432565 24 6 0 2.181370 5.264863 9.070393 25 6 0 1.275709 5.875506 8.223223 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221329 9.171602 1.995006 28 6 0 1.317697 9.627940 0.693627 29 6 0 0.424060 10.533394 0.153382 30 6 0 -0.604300 11.000365 0.960187 31 6 0 -0.697941 10.542415 2.259046 32 1 0 4.029013 12.289422 4.960257 33 1 0 0.037497 12.824268 3.946820 34 1 0 0.991857 7.854060 5.328285 35 1 0 -2.085134 8.975086 4.125314 36 1 0 -2.727361 7.232219 8.982016 37 1 0 -1.127590 6.672494 10.482509 38 1 0 0.464474 5.577913 11.988011 39 1 0 3.110683 4.872342 8.683993 40 1 0 1.494910 5.956718 7.169183 41 1 0 1.937667 8.464714 2.381693 42 1 0 0.534548 10.864836 -0.868150 43 1 0 -1.328842 11.713588 0.596345 44 1 0 -0.907545 10.831518 5.209452 45 1 0 0.199152 9.921029 6.243299 46 1 0 -0.412092 6.452173 3.721658 47 1 0 -2.178043 6.518125 3.627608 48 1 0 -1.197681 7.387416 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382617 3.401930 5.619257 3.012823 0.000000 6 N 6.201987 4.665510 5.724641 3.113829 1.348680 7 N 7.487709 4.498750 5.767251 4.819062 2.185702 8 N 2.551101 5.225475 7.390730 2.793671 4.523553 9 N 9.328374 12.568323 13.214642 9.002579 10.430035 10 C 7.364395 5.126736 5.782061 4.237969 2.077026 11 C 6.297027 3.287902 5.641478 4.141673 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752967 3.991137 5.463735 2.909569 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474306 4.990844 5.951761 18 C 2.538386 6.275023 8.760671 4.097475 5.467124 19 C 8.171589 11.458490 12.308221 7.974239 9.425885 20 C 3.975442 7.546957 9.488471 4.771024 6.242611 21 C 4.688197 8.631953 10.857603 6.108145 7.266984 22 C 6.059623 9.846568 11.669391 6.984882 8.201089 23 C 6.749036 10.107800 11.256603 6.767035 8.246068 24 C 6.283988 9.205551 9.944422 5.592128 7.362123 25 C 4.971897 7.896548 8.988463 4.458899 6.311303 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531209 1.355778 4.055056 3.669359 3.334893 32 H 8.283883 6.172139 6.164082 4.913741 3.115231 33 H 6.208958 2.657555 5.894066 4.682689 2.125883 34 H 4.138780 4.753320 5.717095 0.972596 3.451263 35 H 2.844880 2.359779 6.090103 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047870 6.851414 37 H 4.410472 8.649338 11.383088 6.625219 7.512099 38 H 6.753044 10.705008 12.721870 8.011651 9.059233 39 H 7.106786 9.642641 9.787606 5.758635 7.680003 40 H 4.915174 7.283317 7.966995 3.581798 5.776667 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889390 43 H 7.269891 2.557584 4.499277 5.745250 5.020586 44 H 3.696831 2.323796 6.411205 3.345480 2.051442 45 H 3.624964 3.890336 6.706617 2.569249 2.057722 46 H 4.223790 4.805379 5.409642 2.567365 5.213725 47 H 3.538327 4.576948 6.401330 3.903326 5.931490 48 H 4.648427 3.724851 4.678738 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850193 6.688057 0.000000 9 N 9.806969 12.012236 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862968 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198323 4.419680 2.953894 9.960676 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715101 15 C 5.691046 6.889046 3.133094 10.287454 6.726723 16 C 4.971777 6.463467 1.301534 8.865647 6.189103 17 C 6.463474 8.097457 2.300813 7.744383 7.715978 18 C 5.740840 7.617399 1.376349 6.843740 7.045113 19 C 8.882418 11.095655 6.465062 1.159412 9.992814 20 C 6.220468 8.289007 2.455742 5.377785 7.515798 21 C 7.228954 9.254544 3.729603 4.819513 8.482156 22 C 7.971759 10.079783 4.867797 3.501346 9.180895 23 C 7.830739 10.036687 5.070827 2.586424 9.011682 24 C 6.910959 9.155666 4.228669 3.501574 8.108600 25 C 6.047343 8.245385 2.849238 4.820630 7.316299 26 C 3.621366 4.165714 4.409969 11.310403 4.258616 27 C 4.000779 4.543351 5.167453 11.524443 4.470025 28 C 4.963102 4.962412 6.510140 12.848782 5.124625 29 C 5.550496 5.068363 7.178638 13.908679 5.572924 30 C 5.280174 4.722963 6.658393 13.740032 5.398823 31 C 4.366483 4.258729 5.336325 12.503063 4.761980 32 H 2.094528 2.144695 6.882990 10.891805 1.077439 33 H 3.224364 2.146997 6.088921 12.467813 3.140531 34 H 3.497289 5.417266 1.961385 8.143443 4.744550 35 H 5.063414 5.866761 3.314893 10.914416 6.005928 36 H 7.351050 8.954532 3.340553 7.705683 8.581968 37 H 7.624762 9.511824 4.075893 5.620153 8.857910 38 H 8.841341 10.899457 5.825719 3.483152 10.018317 39 H 7.088700 9.347352 4.861800 3.484095 8.221010 40 H 5.505074 7.690739 2.492030 5.632002 6.768371 41 H 3.954498 4.918846 4.919464 10.749428 4.542461 42 H 6.461860 5.754189 8.247112 14.916534 6.338710 43 H 6.035436 5.191740 7.413519 14.629837 6.057299 44 H 3.283755 3.899733 3.763635 10.633764 4.107080 45 H 2.618416 4.195357 2.695668 8.930889 3.814472 46 H 5.622653 7.074704 2.924643 9.531961 6.711130 47 H 6.651960 7.841417 3.442848 10.486339 7.718237 48 H 5.879921 6.795550 4.132817 11.228168 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054216 4.644514 4.772240 3.903890 4.682939 18 C 6.703042 4.263520 4.238405 3.656516 4.326020 19 C 10.730348 8.835956 8.881193 8.881434 9.192128 20 C 7.544411 5.242683 5.249833 4.912718 5.438196 21 C 8.531333 6.309978 6.508878 6.131035 6.725140 22 C 9.485429 7.381130 7.567854 7.321312 7.829424 23 C 9.563965 7.548621 7.585050 7.508323 7.869324 24 C 8.698318 6.686774 6.541414 6.558245 6.809053 25 C 7.652526 5.486606 5.287222 5.200079 5.508857 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022653 3.635847 2.525830 3.555054 3.567991 28 C 4.603169 4.771013 3.793503 4.696192 4.572106 29 C 4.614864 5.106158 4.334260 5.072568 5.081136 30 C 3.982042 4.384017 3.832055 4.406791 4.702411 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704610 2.636446 1.919520 2.479563 3.009417 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584716 5.821985 4.936894 5.688614 37 H 8.707587 6.489490 6.815485 6.306815 7.009140 38 H 10.311751 8.253910 8.534817 8.253653 8.805298 39 H 9.001698 7.131006 6.870028 7.025361 7.144845 40 H 7.110022 4.979884 4.552430 4.566404 4.737570 41 H 4.531191 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037388 43 H 4.437419 5.042185 4.676268 5.095383 5.453640 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183630 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258274 6.734839 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874920 11.877298 8.739325 29 C 6.522917 8.911642 8.507866 12.898902 9.517925 30 C 5.829158 8.135074 7.910538 12.682327 9.047120 31 C 4.500094 6.782018 6.560215 11.426454 7.714712 32 H 7.059186 8.501299 7.732638 10.104552 8.038576 33 H 5.474153 7.182689 7.017650 11.440421 8.010790 34 H 2.470420 4.214248 3.203601 7.088306 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825383 2.718490 2.721968 4.570564 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971404 9.579875 13.921222 10.586380 43 H 6.474588 8.684630 8.601609 13.555100 9.809004 44 H 3.044626 4.662564 4.599609 9.535425 5.744027 45 H 2.631747 3.929837 3.455191 7.854340 4.314523 46 H 2.745161 4.782409 4.140496 8.473145 5.014421 47 H 2.699094 4.526504 4.395806 9.382221 5.560873 48 H 3.427876 5.713617 5.374982 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999618 7.885099 6.674495 27 C 8.706685 9.619029 9.369456 8.139126 7.046835 28 C 10.083672 11.000514 10.733006 9.484334 8.412927 29 C 10.820415 11.834011 11.694288 10.505172 9.356471 30 C 10.279630 11.387081 11.407704 10.316559 9.085720 31 C 8.923640 10.050478 10.126517 9.085012 7.826030 32 H 8.965827 9.529504 9.243801 8.345743 7.704930 33 H 8.978225 10.028561 10.214746 9.380394 8.252641 34 H 5.149304 6.027676 5.844191 4.703430 3.517942 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235142 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705451 7.418702 6.423835 42 H 11.894976 12.899911 12.734424 11.525900 10.396913 43 H 10.990495 12.148158 12.253548 11.212365 9.951690 44 H 6.707966 7.877706 8.206658 7.445529 6.197698 45 H 5.310471 6.355991 6.568131 5.796683 4.630911 46 H 6.362753 7.338484 7.212649 6.061742 4.842035 47 H 6.749225 7.894676 8.044739 7.085129 5.784551 48 H 7.780711 8.868341 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138746 5.137763 5.713043 6.259822 6.255383 33 H 3.393777 4.307320 4.736950 4.448337 3.557879 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038892 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326249 9.154270 10.513625 11.135754 10.472770 38 H 10.034517 10.646481 12.028874 12.830310 12.335241 39 H 8.101103 8.172872 9.469766 10.584743 10.536174 40 H 5.845684 6.097739 7.445946 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611742 4.716634 5.485263 5.324351 47 H 3.995958 4.611079 5.522625 5.913000 5.448145 48 H 2.664146 3.038887 3.795299 4.214918 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717750 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416208 5.388153 5.246162 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763651 9.348714 8.016774 5.250621 5.199769 37 H 9.098694 9.414653 9.050800 5.696856 6.828818 38 H 10.984090 10.350827 10.832946 7.057685 8.936626 39 H 9.377382 8.350007 9.752867 4.963955 8.038071 40 H 7.067295 7.169670 7.724695 2.691073 5.585016 41 H 3.358320 5.064693 5.006594 3.154340 4.414025 42 H 3.376735 6.943419 5.222104 6.904326 5.947148 43 H 2.129379 6.934113 3.784993 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255554 46 H 4.353278 7.438483 6.391903 2.552962 3.054030 47 H 4.500953 8.579707 6.691633 3.837355 2.508586 48 H 3.199574 7.595328 5.774872 3.652641 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844833 10.138306 7.348476 5.422742 42 H 10.993714 12.213758 13.900983 11.566759 9.466290 43 H 9.610307 11.099070 13.062639 11.485734 9.182446 44 H 5.522583 6.719451 8.685140 7.983130 5.777197 45 H 4.826464 5.503101 7.206578 6.318484 4.272237 46 H 5.800027 6.802175 8.358546 6.287335 3.970839 47 H 5.429675 6.936638 8.818346 7.499751 5.133080 48 H 6.718204 8.072416 9.857034 7.990532 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436930 6.187931 4.651630 4.331888 47 H 4.720231 6.816443 6.074745 4.766735 4.906389 48 H 3.315814 5.104013 4.705299 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468217740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069697537 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3280. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000121 0.000005676 0.000002230 2 9 0.000002893 0.000004290 0.000002013 3 9 -0.000002772 -0.000002407 -0.000001246 4 8 -0.000001068 -0.000001321 -0.000000648 5 7 0.000004822 -0.000001349 0.000000154 6 7 0.000004521 -0.000003677 -0.000000921 7 7 0.000007492 -0.000003062 -0.000000276 8 7 -0.000001431 0.000001280 0.000000264 9 7 -0.000003649 -0.000007442 -0.000003328 10 6 0.000006208 -0.000004721 -0.000001060 11 6 0.000006415 -0.000000943 0.000000426 12 6 0.000003193 0.000000630 0.000000608 13 6 0.000000246 0.000000711 0.000000351 14 6 -0.000001142 0.000003186 0.000001090 15 6 -0.000004057 0.000003401 0.000000823 16 6 -0.000000890 0.000003152 0.000001142 17 6 -0.000000355 0.000004060 0.000001527 18 6 -0.000001093 0.000001733 0.000000456 19 6 -0.000003264 -0.000005869 -0.000002712 20 6 -0.000001603 -0.000000264 -0.000000258 21 6 -0.000000897 -0.000000037 -0.000000077 22 6 -0.000001339 -0.000001910 -0.000000904 23 6 -0.000002635 -0.000004007 -0.000001865 24 6 -0.000003439 -0.000004222 -0.000001976 25 6 -0.000002872 -0.000002367 -0.000001284 26 6 0.000000170 0.000000834 0.000000376 27 6 -0.000001236 -0.000000873 -0.000000517 28 6 -0.000001313 -0.000000762 -0.000000474 29 6 -0.000000083 0.000001035 0.000000400 30 6 0.000001370 0.000002751 0.000001198 31 6 0.000001389 0.000002675 0.000001178 32 1 0.000006581 -0.000006698 -0.000001784 33 1 0.000006810 0.000000906 0.000001162 34 1 -0.000001338 -0.000001182 -0.000000621 35 1 -0.000000112 0.000004763 0.000001817 36 1 0.000000126 0.000004849 0.000001889 37 1 0.000000158 0.000001564 0.000000619 38 1 -0.000000794 -0.000001709 -0.000000754 39 1 -0.000004450 -0.000005832 -0.000002793 40 1 -0.000003523 -0.000002515 -0.000001406 41 1 -0.000002301 -0.000002264 -0.000001147 42 1 -0.000000182 0.000001053 0.000000383 43 1 0.000002429 0.000004155 0.000001907 44 1 0.000004048 0.000002357 0.000001402 45 1 0.000003127 0.000000064 0.000000410 46 1 -0.000005045 0.000001759 0.000000067 47 1 -0.000004999 0.000005046 0.000001336 48 1 -0.000004239 0.000003505 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007492 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000018 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -1.50D-11 DEPred=-3.59D-11 R= 4.18D-01 Trust test= 4.18D-01 RLast= 7.91D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.79875399D-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= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -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 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.240883D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103170 6.706956 2 9 0 -1.697961 11.030867 3.033328 3 9 0 2.321128 9.169672 -0.074249 4 8 0 1.177305 8.315293 4.492333 5 7 0 1.079661 11.286657 4.980767 6 7 0 2.365466 11.070298 5.325487 7 7 0 2.158597 13.025045 4.211875 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577049 4.015042 12.028611 10 6 0 2.968325 12.140066 4.844095 11 6 0 0.977272 12.448354 4.315577 12 6 0 0.046927 10.313796 5.240857 13 6 0 0.063483 9.133605 4.239504 14 6 0 -1.258133 8.319264 4.395883 15 6 0 -1.262518 7.089591 3.487090 16 6 0 -1.427900 7.895379 5.824324 17 6 0 -2.170534 7.374844 8.072287 18 6 0 -0.877207 7.027837 7.795475 19 6 0 2.820729 4.525179 11.313085 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209386 6.270710 10.078589 22 6 0 0.686350 5.659812 10.934072 23 6 0 1.889807 5.153218 10.432567 24 6 0 2.181379 5.264882 9.070398 25 6 0 1.275716 5.875521 8.223226 26 6 0 0.192753 9.629653 2.811895 27 6 0 1.221326 9.171599 1.995005 28 6 0 1.317693 9.627938 0.693625 29 6 0 0.424058 10.533395 0.153383 30 6 0 -0.604300 11.000368 0.960189 31 6 0 -0.697941 10.542418 2.259048 32 1 0 4.029022 12.289410 4.960253 33 1 0 0.037505 12.824269 3.946823 34 1 0 0.991855 7.854059 5.328284 35 1 0 -2.085135 8.975090 4.125316 36 1 0 -2.727367 7.232207 8.982012 37 1 0 -1.127604 6.672469 10.482504 38 1 0 0.464463 5.577893 11.988007 39 1 0 3.110698 4.872373 8.684000 40 1 0 1.494923 5.956743 7.169189 41 1 0 1.937662 8.464710 2.381690 42 1 0 0.534546 10.864838 -0.868150 43 1 0 -1.328841 11.713592 0.596348 44 1 0 -0.907540 10.831519 5.209454 45 1 0 0.199155 9.921027 6.243299 46 1 0 -0.412099 6.452175 3.721654 47 1 0 -2.178050 6.518129 3.627608 48 1 0 -1.197689 7.387421 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382626 3.401931 5.619257 3.012823 0.000000 6 N 6.201995 4.665510 5.724639 3.113828 1.348680 7 N 7.487718 4.498751 5.767250 4.819062 2.185702 8 N 2.551101 5.225474 7.390730 2.793670 4.523550 9 N 9.328374 12.568319 13.214642 9.002578 10.430025 10 C 7.364404 5.126736 5.782060 4.237968 2.077026 11 C 6.297037 3.287903 5.641478 4.141673 1.342573 12 C 3.966860 2.903793 5.893332 2.414965 1.442444 13 C 3.993460 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752962 3.991136 5.463734 2.909570 5.033113 16 C 1.731166 4.206409 7.104379 2.955947 4.301187 17 C 1.711870 6.243472 9.474306 4.990846 5.951768 18 C 2.538386 6.275024 8.760671 4.097476 5.467125 19 C 8.171589 11.458487 12.308221 7.974238 9.425877 20 C 3.975443 7.546957 9.488471 4.771025 6.242610 21 C 4.688197 8.631956 10.857606 6.108150 7.266991 22 C 6.059623 9.846570 11.669394 6.984885 8.201093 23 C 6.749036 10.107798 11.256604 6.767035 8.246062 24 C 6.283988 9.205546 9.944419 5.592124 7.362108 25 C 4.971897 7.896543 8.988460 4.458894 6.311289 26 C 5.204116 2.363733 3.615437 2.349629 2.869890 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021558 4.602998 29 C 7.740925 3.611721 2.347430 4.930907 4.929590 30 C 6.833830 2.344127 3.602726 4.781191 4.368379 31 C 5.531212 1.355778 4.055056 3.669359 3.334893 32 H 8.283891 6.172139 6.164079 4.913740 3.115231 33 H 6.208968 2.657557 5.894067 4.682690 2.125883 34 H 4.138782 4.753320 5.717095 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011367 36 H 2.442369 7.132765 10.547840 6.047872 6.851422 37 H 4.410472 8.649345 11.383093 6.625227 7.512115 38 H 6.753043 10.705012 12.721875 8.011656 9.059242 39 H 7.106787 9.642632 9.787601 5.758627 7.679980 40 H 4.915176 7.283308 7.966989 3.581786 5.776643 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889389 43 H 7.269895 2.557584 4.499277 5.745250 5.020586 44 H 3.696842 2.323796 6.411205 3.345480 2.051442 45 H 3.624972 3.890335 6.706617 2.569249 2.057722 46 H 4.223786 4.805378 5.409640 2.567364 5.213725 47 H 3.538319 4.576948 6.401330 3.903326 5.931490 48 H 4.648423 3.724849 4.678738 3.271838 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688054 0.000000 9 N 9.806959 12.012224 7.606818 0.000000 10 C 1.318931 1.355931 6.152065 10.862956 0.000000 11 C 2.201372 1.318656 5.760539 11.720516 2.082946 12 C 2.440303 3.587315 3.289153 9.910079 3.468032 13 C 3.198322 4.419680 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008189 5.715100 15 C 5.691045 6.889046 3.133097 10.287460 6.726722 16 C 4.971778 6.463468 1.301534 8.865648 6.189104 17 C 6.463481 8.097464 2.300813 7.744384 7.715985 18 C 5.740841 7.617401 1.376349 6.843740 7.045114 19 C 8.882409 11.095645 6.465063 1.159412 9.992803 20 C 6.220466 8.289005 2.455743 5.377785 7.515796 21 C 7.228962 9.254552 3.729604 4.819513 8.482164 22 C 7.971764 10.079787 4.867798 3.501346 9.180899 23 C 7.830731 10.036679 5.070828 2.586424 9.011673 24 C 6.910940 9.155648 4.228669 3.501574 8.108580 25 C 6.047326 8.245369 2.849237 4.820629 7.316281 26 C 3.621365 4.165714 4.409968 11.310401 4.258615 27 C 4.000778 4.543350 5.167453 11.524442 4.470024 28 C 4.963101 4.962412 6.510140 12.848782 5.124624 29 C 5.550494 5.068363 7.178637 13.908678 5.572923 30 C 5.280173 4.722963 6.658393 13.740030 5.398823 31 C 4.366482 4.258730 5.336325 12.503061 4.761980 32 H 2.094528 2.144695 6.882986 10.891792 1.077439 33 H 3.224364 2.146997 6.088919 12.467804 3.140531 34 H 3.497286 5.417265 1.961384 8.143442 4.744547 35 H 5.063413 5.866761 3.314893 10.914416 6.005928 36 H 7.351059 8.954542 3.340553 7.705684 8.581977 37 H 7.624780 9.511842 4.075895 5.620153 8.857929 38 H 8.841352 10.899468 5.825720 3.483151 10.018329 39 H 7.088671 9.347324 4.861799 3.484095 8.220979 40 H 5.505045 7.690712 2.492030 5.632001 6.768342 41 H 3.954496 4.918846 4.919463 10.749428 4.542460 42 H 6.461859 5.754189 8.247112 14.916533 6.338709 43 H 6.035435 5.191740 7.413518 14.629835 6.057298 44 H 3.283755 3.899733 3.763633 10.633758 4.107080 45 H 2.618416 4.195357 2.695665 8.930882 3.814473 46 H 5.622651 7.074703 2.924647 9.531970 6.711128 47 H 6.651959 7.841417 3.442850 10.486346 7.718237 48 H 5.879921 6.795550 4.132820 11.228175 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054223 4.644520 4.772242 3.903889 4.682936 18 C 6.703043 4.263522 4.238406 3.656517 4.326021 19 C 10.730339 8.835950 8.881191 8.881435 9.192133 20 C 7.544409 5.242681 5.249833 4.912719 5.438199 21 C 8.531340 6.309984 6.508882 6.131036 6.725141 22 C 9.485432 7.381133 7.567856 7.321313 7.829426 23 C 9.563959 7.548617 7.585049 7.508324 7.869329 24 C 8.698303 6.686763 6.541409 6.558245 6.809061 25 C 7.652511 5.486595 5.287217 5.200080 5.508864 26 C 3.289621 2.527682 1.516853 2.516190 3.004267 27 C 4.022653 3.635847 2.525830 3.555054 3.567990 28 C 4.603169 4.771013 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406792 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824374 3.702342 4.709077 5.898130 34 H 4.704609 2.636445 1.919520 2.479564 3.009419 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918849 5.584724 5.821988 4.936894 5.688611 37 H 8.707603 6.489503 6.815492 6.306817 7.009138 38 H 10.311760 8.253917 8.534821 8.253654 8.805299 39 H 9.001674 7.130989 6.870019 7.025361 7.144855 40 H 7.109998 4.979865 4.552419 4.566404 4.737581 41 H 4.531191 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213100 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258273 6.734839 27 C 4.828128 7.187934 6.530314 10.534417 7.363126 28 C 6.071582 8.466925 7.874921 11.877298 8.739325 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135076 7.910538 12.682325 9.047120 31 C 4.500094 6.782021 6.560216 11.426452 7.714712 32 H 7.059187 8.501306 7.732639 10.104540 8.038573 33 H 5.474155 7.182696 7.017652 11.440413 8.010789 34 H 2.470421 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847976 7.102674 6.268744 9.801506 6.920582 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684633 8.601610 13.555098 9.809004 44 H 3.044628 4.662571 4.599611 9.535420 5.744026 45 H 2.631748 3.929844 3.455192 7.854334 4.314522 46 H 2.745162 4.782407 4.140498 8.473153 5.014425 47 H 2.699093 4.526498 4.395806 9.382228 5.560875 48 H 3.427876 5.713614 5.374982 10.150575 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015552 9.053897 8.999617 7.885095 6.674490 27 C 8.706689 9.619032 9.369456 8.139123 7.046831 28 C 10.083675 11.000517 10.733006 9.484330 8.412924 29 C 10.820419 11.834014 11.694287 10.505168 9.356467 30 C 10.279633 11.387084 11.407703 10.316554 9.085716 31 C 8.923643 10.050480 10.126516 9.085007 7.826025 32 H 8.965836 9.529509 9.243792 8.345721 7.704911 33 H 8.978232 10.028564 10.214740 9.380380 8.252629 34 H 5.149308 6.027679 5.844190 4.703426 3.517936 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267313 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286477 9.087160 8.705451 7.418699 6.423831 42 H 11.894980 12.899914 12.734423 11.525896 10.396910 43 H 10.990498 12.148160 12.253547 11.212360 9.951686 44 H 6.707972 7.877709 8.206654 7.445519 6.197689 45 H 5.310478 6.355995 6.568126 5.796670 4.630898 46 H 6.362755 7.338488 7.212656 6.061753 4.842045 47 H 6.749223 7.894677 8.044744 7.085140 5.784561 48 H 7.780712 8.868344 8.852772 7.736754 6.467208 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138745 5.137761 5.713041 6.259820 6.255383 33 H 3.393778 4.307321 4.736951 4.448338 3.557880 34 H 3.181747 3.591562 4.973217 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234998 8.256615 9.528872 9.938512 9.113512 37 H 8.326256 9.154276 10.513631 11.135760 10.472777 38 H 10.034522 10.646486 12.028879 12.830314 12.335245 39 H 8.101095 8.172866 9.469760 10.584736 10.536166 40 H 5.845675 6.097732 7.445939 8.444763 8.270222 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611740 4.716632 5.485260 5.324349 47 H 3.995957 4.611079 5.522625 5.913000 5.448145 48 H 2.664145 3.038887 3.795299 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717750 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388151 5.246161 0.000000 35 H 2.804244 7.004623 4.399277 3.488798 0.000000 36 H 7.763654 9.348724 8.016782 5.250623 5.199769 37 H 9.098701 9.414673 9.050815 5.696863 6.828819 38 H 10.984095 10.350839 10.832954 7.057690 8.936627 39 H 9.377374 8.349973 9.752846 4.963948 8.038070 40 H 7.067287 7.169639 7.724675 2.691061 5.585015 41 H 3.358320 5.064691 5.006595 3.154340 4.414025 42 H 3.376735 6.943417 5.222105 6.904326 5.947149 43 H 2.129379 6.934113 3.784995 6.532446 4.530452 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682235 3.705232 2.395409 3.255554 46 H 4.353276 7.438480 6.391903 2.552964 3.054030 47 H 4.500953 8.579706 6.691635 3.837356 2.508586 48 H 3.199573 7.595327 5.774873 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263631 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844839 10.138311 7.348470 5.422735 42 H 10.993715 12.213765 13.900988 11.566753 9.466283 43 H 9.610310 11.099077 13.062643 11.485726 9.182439 44 H 5.522592 6.719464 8.685146 7.983116 5.777182 45 H 4.826472 5.503116 7.206586 6.318466 4.272216 46 H 5.800024 6.802174 8.358548 6.287348 3.970853 47 H 5.429668 6.936632 8.818344 7.499764 5.133096 48 H 6.718201 8.072415 9.857035 7.990542 5.625139 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371525 6.436927 6.187929 4.651631 4.331889 47 H 4.720230 6.816442 6.074745 4.766735 4.906389 48 H 3.315815 5.104012 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467999722 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069479531 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3285. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000179 0.000005685 0.000002200 2 9 0.000002908 0.000004293 0.000001993 3 9 -0.000002730 -0.000002418 -0.000001283 4 8 -0.000001098 -0.000001330 -0.000000618 5 7 0.000004747 -0.000001256 0.000000036 6 7 0.000004607 -0.000003713 -0.000000806 7 7 0.000007378 -0.000003129 -0.000000299 8 7 -0.000001455 0.000001262 0.000000261 9 7 -0.000003607 -0.000007489 -0.000003285 10 6 0.000006246 -0.000004703 -0.000001077 11 6 0.000006416 -0.000000876 0.000000446 12 6 0.000003131 0.000000553 0.000000596 13 6 0.000000278 0.000000798 0.000000289 14 6 -0.000001146 0.000003158 0.000001118 15 6 -0.000004047 0.000003403 0.000000823 16 6 -0.000000965 0.000003191 0.000001062 17 6 -0.000000279 0.000004064 0.000001522 18 6 -0.000001128 0.000001683 0.000000591 19 6 -0.000003365 -0.000005786 -0.000002817 20 6 -0.000001622 -0.000000241 -0.000000277 21 6 -0.000000857 -0.000000034 -0.000000080 22 6 -0.000001275 -0.000001905 -0.000000935 23 6 -0.000002643 -0.000004017 -0.000001805 24 6 -0.000003472 -0.000004245 -0.000001946 25 6 -0.000002874 -0.000002391 -0.000001268 26 6 0.000000146 0.000000877 0.000000314 27 6 -0.000001299 -0.000000837 -0.000000456 28 6 -0.000001350 -0.000000757 -0.000000420 29 6 -0.000000076 0.000001045 0.000000368 30 6 0.000001352 0.000002739 0.000001250 31 6 0.000001481 0.000002578 0.000001214 32 1 0.000006587 -0.000006696 -0.000001775 33 1 0.000006872 0.000000867 0.000001184 34 1 -0.000001318 -0.000001179 -0.000000630 35 1 -0.000000106 0.000004749 0.000001830 36 1 0.000000137 0.000004849 0.000001898 37 1 0.000000159 0.000001598 0.000000622 38 1 -0.000000789 -0.000001682 -0.000000773 39 1 -0.000004464 -0.000005855 -0.000002809 40 1 -0.000003532 -0.000002536 -0.000001420 41 1 -0.000002298 -0.000002254 -0.000001157 42 1 -0.000000182 0.000001055 0.000000376 43 1 0.000002414 0.000004163 0.000001894 44 1 0.000004091 0.000002341 0.000001405 45 1 0.000003143 0.000000078 0.000000412 46 1 -0.000005060 0.000001763 0.000000061 47 1 -0.000004998 0.000005042 0.000001332 48 1 -0.000004237 0.000003495 0.000000840 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000037 Search for a local minimum. Step number 222 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 222 DE= -2.18D-11 DEPred=-1.24D-12 R= 1.76D+01 Trust test= 1.76D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-3.54224402D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003740 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000037 0.000004 NO Predicted change in Energy=-1.771461D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103203 6.706966 2 9 0 -1.697972 11.030851 3.033313 3 9 0 2.321151 9.169684 -0.074236 4 8 0 1.177311 8.315308 4.492343 5 7 0 1.079639 11.286670 4.980770 6 7 0 2.365442 11.070327 5.325508 7 7 0 2.158568 13.025063 4.211879 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577037 4.014997 12.028592 10 6 0 2.968296 12.140097 4.844116 11 6 0 0.977247 12.448363 4.315571 12 6 0 0.046911 10.313802 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258127 8.319257 4.395880 15 6 0 -1.262496 7.089580 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170519 7.374877 8.072298 18 6 0 -0.877200 7.027846 7.795477 19 6 0 2.820721 4.525144 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209355 6.270759 10.078597 22 6 0 0.686378 5.659850 10.934076 23 6 0 1.889802 5.153195 10.432557 24 6 0 2.181347 5.264810 9.070377 25 6 0 1.275688 5.875461 8.223210 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995012 28 6 0 1.317709 9.627943 0.693632 29 6 0 0.424068 10.533390 0.153382 30 6 0 -0.604299 11.000355 0.960180 31 6 0 -0.697943 10.542408 2.259040 32 1 0 4.028990 12.289452 4.960285 33 1 0 0.037481 12.824264 3.946803 34 1 0 0.991858 7.854067 5.328291 35 1 0 -2.085133 8.975075 4.125306 36 1 0 -2.727346 7.232254 8.982029 37 1 0 -1.127547 6.672567 10.482522 38 1 0 0.464513 5.577970 11.988019 39 1 0 3.110641 4.872253 8.683969 40 1 0 1.494872 5.956646 7.169165 41 1 0 1.937679 8.464725 2.381704 42 1 0 0.534558 10.864830 -0.868151 43 1 0 -1.328844 11.713572 0.596334 44 1 0 -0.907560 10.831518 5.209444 45 1 0 0.199136 9.921037 6.243299 46 1 0 -0.412075 6.452170 3.721669 47 1 0 -2.178025 6.518112 3.627607 48 1 0 -1.197660 7.387404 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382590 3.401934 5.619258 3.012822 0.000000 6 N 6.201958 4.665517 5.724652 3.113832 1.348680 7 N 7.487681 4.498755 5.767249 4.819059 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523560 9 N 9.328373 12.568332 13.214631 9.002577 10.430054 10 C 7.364366 5.126743 5.782069 4.237969 2.077026 11 C 6.297002 3.287905 5.641473 4.141669 1.342573 12 C 3.966827 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752982 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301182 17 C 1.711870 6.243461 9.474304 4.990836 5.951739 18 C 2.538386 6.275023 8.760667 4.097471 5.467118 19 C 8.171588 11.458498 12.308210 7.974237 9.425902 20 C 3.975442 7.546960 9.488466 4.771021 6.242614 21 C 4.688198 8.631946 10.857589 6.108130 7.266961 22 C 6.059624 9.846564 11.669376 6.984869 8.201074 23 C 6.749035 10.107807 11.256595 6.767033 8.246081 24 C 6.283986 9.205568 9.944422 5.592139 7.362163 25 C 4.971895 7.896564 8.988465 4.458912 6.311342 26 C 5.204106 2.363733 3.615437 2.349630 2.869892 27 C 6.352218 3.613479 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930908 4.929593 30 C 6.833822 2.344127 3.602726 4.781191 4.368382 31 C 5.531201 1.355778 4.055056 3.669359 3.334897 32 H 8.283853 6.172147 6.164095 4.913743 3.115231 33 H 6.208935 2.657553 5.894053 4.682683 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132753 10.547838 6.047861 6.851387 37 H 4.410474 8.649320 11.383068 6.625195 7.512050 38 H 6.753045 10.704999 12.721851 8.011632 9.059204 39 H 7.106784 9.642666 9.787612 5.758656 7.680065 40 H 4.915171 7.283343 7.967007 3.581830 5.776734 41 H 6.501282 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889392 43 H 7.269885 2.557583 4.499277 5.745251 5.020589 44 H 3.696805 2.323797 6.411204 3.345479 2.051443 45 H 3.624933 3.890336 6.706618 2.569248 2.057722 46 H 4.223803 4.805381 5.409649 2.567366 5.213726 47 H 3.538352 4.576947 6.401333 3.903327 5.931490 48 H 4.648442 3.724852 4.678739 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688063 0.000000 9 N 9.806986 12.012259 7.606816 0.000000 10 C 1.318931 1.355931 6.152074 10.862988 0.000000 11 C 2.201372 1.318656 5.760549 11.720549 2.082946 12 C 2.440303 3.587314 3.289164 9.910101 3.468032 13 C 3.198327 4.419679 2.953897 9.960679 4.224034 14 C 4.643582 5.818272 2.463263 10.008184 5.715102 15 C 5.691050 6.889047 3.133085 10.287435 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463447 8.097434 2.300813 7.744383 7.715951 18 C 5.740830 7.617393 1.376349 6.843739 7.045103 19 C 8.882432 11.095675 6.465061 1.159412 9.992830 20 C 6.220465 8.289009 2.455742 5.377784 7.515796 21 C 7.228920 9.254517 3.729601 4.819513 8.482122 22 C 7.971735 10.079764 4.867795 3.501345 9.180870 23 C 7.830749 10.036702 5.070826 2.586423 9.011693 24 C 6.911003 9.155712 4.228669 3.501574 8.108646 25 C 6.047385 8.245427 2.849238 4.820629 7.316342 26 C 3.621374 4.165714 4.409970 11.310403 4.258622 27 C 4.000789 4.543349 5.167453 11.524437 4.470032 28 C 4.963113 4.962412 6.510140 12.848776 5.124634 29 C 5.550507 5.068365 7.178638 13.908676 5.572934 30 C 5.280184 4.722967 6.658395 13.740034 5.398833 31 C 4.366491 4.258733 5.336328 12.503067 4.761988 32 H 2.094528 2.144695 6.882994 10.891824 1.077439 33 H 3.224364 2.146997 6.088929 12.467837 3.140531 34 H 3.497295 5.417268 1.961385 8.143442 4.744553 35 H 5.063416 5.866763 3.314894 10.914416 6.005930 36 H 7.351016 8.954503 3.340554 7.705682 8.581934 37 H 7.624700 9.511768 4.075890 5.620153 8.857846 38 H 8.841299 10.899421 5.825717 3.483151 10.018273 39 H 7.088773 9.347425 4.861801 3.484094 8.221088 40 H 5.505152 7.690810 2.492032 5.632002 6.768449 41 H 3.954507 4.918843 4.919462 10.749419 4.542466 42 H 6.461871 5.754192 8.247112 14.916530 6.338721 43 H 6.035446 5.191745 7.413521 14.629841 6.057309 44 H 3.283754 3.899734 3.763645 10.633783 4.107080 45 H 2.618413 4.195357 2.695678 8.930909 3.814471 46 H 5.622657 7.074704 2.924629 9.531936 6.711133 47 H 6.651963 7.841417 3.442838 10.486318 7.718240 48 H 5.879926 6.795550 4.132808 11.228147 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054196 4.644496 4.772232 3.903890 4.682947 18 C 6.703038 4.263517 4.238403 3.656515 4.326017 19 C 10.730367 8.835970 8.881195 8.881430 9.192110 20 C 7.544415 5.242687 5.249833 4.912716 5.438188 21 C 8.531312 6.309962 6.508867 6.131031 6.725139 22 C 9.485416 7.381121 7.567845 7.321308 7.829418 23 C 9.563981 7.548634 7.585052 7.508320 7.869309 24 C 8.698360 6.686806 6.541428 6.558243 6.809030 25 C 7.652565 5.486639 5.287237 5.200078 5.508835 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022648 3.635847 2.525830 3.555055 3.567993 28 C 4.603165 4.771013 3.793503 4.696193 4.572108 29 C 4.614862 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266228 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702336 4.709073 5.898125 34 H 4.704611 2.636449 1.919521 2.479561 3.009411 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918815 5.584695 5.821976 4.936895 5.688624 37 H 8.707541 6.489454 6.815463 6.306810 7.009146 38 H 10.311724 8.253891 8.534803 8.253648 8.805296 39 H 9.001761 7.131054 6.870050 7.025360 7.144815 40 H 7.110086 4.979938 4.552458 4.566404 4.737538 41 H 4.531185 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115856 6.037391 43 H 4.437421 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183629 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722787 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534412 7.363123 28 C 6.071582 8.466921 7.874918 11.877292 8.739321 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135069 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426457 7.714713 32 H 7.059182 8.501270 7.732627 10.104567 8.038572 33 H 5.474150 7.182673 7.017649 11.440442 8.010797 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268740 9.801498 6.920576 42 H 7.580111 9.971401 9.579873 13.921218 10.586378 43 H 6.474587 8.684626 8.601608 13.555103 9.809005 44 H 3.044624 4.662548 4.599609 9.535443 5.744034 45 H 2.631742 3.929813 3.455186 7.854358 4.314529 46 H 2.745160 4.782414 4.140490 8.473120 5.014407 47 H 2.699096 4.526519 4.395806 9.382202 5.560866 48 H 3.427877 5.713624 5.374978 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674506 27 C 8.706672 9.619017 9.369452 8.139132 7.046842 28 C 10.083659 11.000502 10.733001 9.484337 8.412932 29 C 10.820404 11.834001 11.694285 10.505178 9.356478 30 C 10.279620 11.387074 11.407705 10.316569 9.085730 31 C 8.923630 10.050471 10.126520 9.085024 7.826042 32 H 8.965788 9.529473 9.243811 8.345792 7.704975 33 H 8.978211 10.028554 10.214764 9.380433 8.252677 34 H 5.149290 6.027665 5.844189 4.703440 3.517954 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087142 8.705443 7.418704 6.423839 42 H 11.894966 12.899901 12.734420 11.525905 10.396919 43 H 10.990487 12.148152 12.253551 11.212376 9.951702 44 H 6.707955 7.877702 8.206673 7.445561 6.197730 45 H 5.310453 6.355982 6.568146 5.796721 4.630950 46 H 6.362747 7.338474 7.212627 6.061711 4.842005 47 H 6.749231 7.894676 8.044722 7.085100 5.784523 48 H 7.780708 8.868334 8.852749 7.736722 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138754 5.137773 5.713056 6.259836 6.255396 33 H 3.393768 4.307308 4.736937 4.448325 3.557870 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234989 8.256609 9.528867 9.938507 9.113505 37 H 8.326229 9.154249 10.513605 11.135735 10.472752 38 H 10.034502 10.646464 12.028857 12.830294 12.335228 39 H 8.101121 8.172885 9.469777 10.584756 10.536192 40 H 5.845707 6.097757 7.445961 8.444786 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360047 3.611747 4.716640 5.485268 5.324355 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388158 5.246161 0.000000 35 H 2.804243 7.004627 4.399274 3.488797 0.000000 36 H 7.763644 9.348677 8.016754 5.250612 5.199771 37 H 9.098675 9.414583 9.050762 5.696834 6.828815 38 H 10.984078 10.350775 10.832926 7.057669 8.936625 39 H 9.377403 8.350091 9.752925 4.963974 8.038074 40 H 7.067317 7.169752 7.724752 2.691105 5.585018 41 H 3.358320 5.064701 5.006582 3.154339 4.414026 42 H 3.376735 6.943434 5.222092 6.904325 5.947149 43 H 2.129379 6.934126 3.784987 6.532446 4.530451 44 H 2.971937 5.153366 2.541339 3.533712 2.451207 45 H 4.131001 4.682232 3.705234 2.395415 3.255553 46 H 4.353281 7.438488 6.391899 2.552955 3.054030 47 H 4.500953 8.579711 6.691630 3.837350 2.508585 48 H 3.199576 7.595334 5.774867 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844812 10.138287 7.348485 5.422759 42 H 10.993711 12.213740 13.900968 11.566771 9.466305 43 H 9.610302 11.099053 13.062627 11.485753 9.182466 44 H 5.522564 6.719421 8.685126 7.983176 5.777245 45 H 4.826437 5.503059 7.206557 6.318540 4.272301 46 H 5.800034 6.802177 8.358539 6.287296 3.970796 47 H 5.429694 6.936658 8.818353 7.499710 5.133035 48 H 6.718214 8.072420 9.857030 7.990501 5.625099 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371532 6.436935 6.187935 4.651631 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906387 48 H 3.315814 5.104015 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469640326 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071120096 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 0.000015 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1628. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2750 392. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000005695 0.000002196 2 9 0.000002900 0.000004263 0.000002015 3 9 -0.000002729 -0.000002432 -0.000001273 4 8 -0.000001014 -0.000001351 -0.000000719 5 7 0.000004700 -0.000001183 0.000000203 6 7 0.000004595 -0.000003791 -0.000001007 7 7 0.000007416 -0.000003020 -0.000000220 8 7 -0.000001477 0.000001244 0.000000355 9 7 -0.000003601 -0.000007470 -0.000003290 10 6 0.000006259 -0.000004658 -0.000001024 11 6 0.000006416 -0.000001089 0.000000306 12 6 0.000003144 0.000000632 0.000000644 13 6 0.000000171 0.000000749 0.000000327 14 6 -0.000001096 0.000003223 0.000001055 15 6 -0.000004066 0.000003357 0.000000785 16 6 -0.000000855 0.000003182 0.000001151 17 6 -0.000000195 0.000003978 0.000001473 18 6 -0.000001063 0.000001743 0.000000585 19 6 -0.000003225 -0.000005900 -0.000002669 20 6 -0.000001648 -0.000000226 -0.000000365 21 6 -0.000000863 -0.000000039 -0.000000135 22 6 -0.000001442 -0.000001877 -0.000000868 23 6 -0.000002650 -0.000004000 -0.000001860 24 6 -0.000003408 -0.000004202 -0.000002069 25 6 -0.000002977 -0.000002320 -0.000001265 26 6 0.000000148 0.000000867 0.000000370 27 6 -0.000001292 -0.000000848 -0.000000467 28 6 -0.000001382 -0.000000700 -0.000000463 29 6 -0.000000058 0.000001001 0.000000400 30 6 0.000001368 0.000002739 0.000001242 31 6 0.000001462 0.000002637 0.000001195 32 1 0.000006594 -0.000006708 -0.000001783 33 1 0.000006883 0.000000910 0.000001189 34 1 -0.000001328 -0.000001206 -0.000000572 35 1 -0.000000125 0.000004768 0.000001821 36 1 0.000000109 0.000004868 0.000001873 37 1 0.000000154 0.000001535 0.000000625 38 1 -0.000000792 -0.000001715 -0.000000762 39 1 -0.000004434 -0.000005833 -0.000002797 40 1 -0.000003504 -0.000002517 -0.000001397 41 1 -0.000002290 -0.000002282 -0.000001155 42 1 -0.000000189 0.000001054 0.000000390 43 1 0.000002428 0.000004160 0.000001896 44 1 0.000004078 0.000002351 0.000001398 45 1 0.000003115 0.000000077 0.000000408 46 1 -0.000005046 0.000001775 0.000000071 47 1 -0.000004998 0.000005047 0.000001340 48 1 -0.000004250 0.000003513 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000126 RMS 0.000000030 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= 2.96D-11 DEPred=-1.77D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-2.22522755D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002810 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 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-0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79713 0.00000 0.00000 0.00001 0.00001 2.79713 D16 0.75015 0.00000 0.00000 0.00001 0.00001 0.75016 D17 1.70791 0.00000 0.00000 0.00000 0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 0.00000 0.00000 -0.43068 D19 -2.47766 -0.00000 0.00000 0.00000 0.00000 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 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D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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=-1.035468D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103178 6.706958 2 9 0 -1.697965 11.030862 3.033323 3 9 0 2.321134 9.169675 -0.074245 4 8 0 1.177306 8.315297 4.492336 5 7 0 1.079655 11.286660 4.980767 6 7 0 2.365459 11.070305 5.325494 7 7 0 2.158591 13.025049 4.211876 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577047 4.015030 12.028605 10 6 0 2.968318 12.140073 4.844103 11 6 0 0.977268 12.448356 4.315574 12 6 0 0.046922 10.313799 5.240856 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262513 7.089588 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374852 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820727 4.525170 11.313080 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209378 6.270721 10.078591 22 6 0 0.686358 5.659821 10.934073 23 6 0 1.889806 5.153212 10.432564 24 6 0 2.181371 5.264865 9.070392 25 6 0 1.275709 5.875507 8.223222 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221329 9.171602 1.995007 28 6 0 1.317697 9.627939 0.693627 29 6 0 0.424060 10.533393 0.153382 30 6 0 -0.604300 11.000364 0.960186 31 6 0 -0.697942 10.542415 2.259045 32 1 0 4.029014 12.289420 4.960265 33 1 0 0.037501 12.824267 3.946815 34 1 0 0.991856 7.854062 5.328286 35 1 0 -2.085135 8.975087 4.125314 36 1 0 -2.727362 7.232218 8.982016 37 1 0 -1.127590 6.672492 10.482509 38 1 0 0.464475 5.577911 11.988010 39 1 0 3.110684 4.872344 8.683992 40 1 0 1.494910 5.956720 7.169182 41 1 0 1.937667 8.464714 2.381695 42 1 0 0.534549 10.864834 -0.868151 43 1 0 -1.328843 11.713585 0.596343 44 1 0 -0.907546 10.831520 5.209450 45 1 0 0.199149 9.921031 6.243299 46 1 0 -0.412092 6.452174 3.721658 47 1 0 -2.178043 6.518125 3.627609 48 1 0 -1.197683 7.387417 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382617 3.401933 5.619257 3.012822 0.000000 6 N 6.201985 4.665514 5.724643 3.113829 1.348680 7 N 7.487710 4.498755 5.767249 4.819060 2.185702 8 N 2.551101 5.225476 7.390729 2.793670 4.523553 9 N 9.328374 12.568323 13.214638 9.002578 10.430032 10 C 7.364395 5.126741 5.782063 4.237968 2.077026 11 C 6.297029 3.287906 5.641474 4.141670 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752967 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301186 17 C 1.711870 6.243469 9.474306 4.990843 5.951761 18 C 2.538386 6.275024 8.760670 4.097474 5.467123 19 C 8.171589 11.458490 12.308217 7.974237 9.425883 20 C 3.975443 7.546958 9.488469 4.771024 6.242611 21 C 4.688198 8.631954 10.857601 6.108145 7.266984 22 C 6.059623 9.846569 11.669389 6.984881 8.201089 23 C 6.749036 10.107800 11.256600 6.767034 8.246067 24 C 6.283988 9.205551 9.944419 5.592127 7.362121 25 C 4.971897 7.896548 8.988460 4.458898 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602998 29 C 7.740924 3.611721 2.347430 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368380 31 C 5.531209 1.355778 4.055056 3.669359 3.334895 32 H 8.283881 6.172144 6.164086 4.913740 3.115231 33 H 6.208962 2.657558 5.894060 4.682687 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132762 10.547839 6.047869 6.851414 37 H 4.410473 8.649340 11.383087 6.625219 7.512099 38 H 6.753044 10.705010 12.721868 8.011650 9.059233 39 H 7.106786 9.642640 9.787602 5.758633 7.680000 40 H 4.915174 7.283316 7.966992 3.581797 5.776665 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889390 43 H 7.269892 2.557584 4.499277 5.745250 5.020588 44 H 3.696834 2.323796 6.411204 3.345480 2.051442 45 H 3.624962 3.890335 6.706618 2.569250 2.057722 46 H 4.223791 4.805378 5.409641 2.567365 5.213725 47 H 3.538326 4.576948 6.401331 3.903326 5.931490 48 H 4.648427 3.724849 4.678740 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806964 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862962 0.000000 11 C 2.201372 1.318656 5.760542 11.720524 2.082946 12 C 2.440303 3.587315 3.289157 9.910085 3.468032 13 C 3.198324 4.419680 2.953894 9.960675 4.224033 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133094 10.287453 6.726723 16 C 4.971775 6.463467 1.301534 8.865647 6.189102 17 C 6.463471 8.097457 2.300813 7.744383 7.715976 18 C 5.740837 7.617399 1.376349 6.843739 7.045110 19 C 8.882413 11.095651 6.465062 1.159412 9.992808 20 C 6.220464 8.289005 2.455742 5.377784 7.515794 21 C 7.228951 9.254543 3.729603 4.819513 8.482153 22 C 7.971755 10.079781 4.867797 3.501345 9.180891 23 C 7.830734 10.036684 5.070827 2.586423 9.011676 24 C 6.910954 9.155662 4.228669 3.501574 8.108594 25 C 6.047339 8.245382 2.849237 4.820629 7.316294 26 C 3.621368 4.165714 4.409968 11.310401 4.258619 27 C 4.000781 4.543350 5.167453 11.524440 4.470027 28 C 4.963105 4.962412 6.510140 12.848779 5.124628 29 C 5.550499 5.068365 7.178637 13.908677 5.572928 30 C 5.280178 4.722966 6.658393 13.740031 5.398829 31 C 4.366486 4.258733 5.336325 12.503062 4.761984 32 H 2.094528 2.144695 6.882987 10.891796 1.077439 33 H 3.224364 2.146997 6.088922 12.467813 3.140531 34 H 3.497287 5.417264 1.961384 8.143442 4.744548 35 H 5.063414 5.866763 3.314893 10.914416 6.005929 36 H 7.351047 8.954533 3.340553 7.705684 8.581966 37 H 7.624759 9.511824 4.075894 5.620153 8.857908 38 H 8.841338 10.899456 5.825719 3.483151 10.018314 39 H 7.088695 9.347347 4.861799 3.484095 8.221004 40 H 5.505070 7.690735 2.492030 5.632001 6.768366 41 H 3.954499 4.918844 4.919463 10.749424 4.542462 42 H 6.461864 5.754191 8.247112 14.916531 6.338715 43 H 6.035440 5.191744 7.413519 14.629836 6.057305 44 H 3.283755 3.899733 3.763638 10.633766 4.107080 45 H 2.618415 4.195357 2.695669 8.930891 3.814472 46 H 5.622652 7.074702 2.924643 9.531961 6.711129 47 H 6.651960 7.841418 3.442847 10.486337 7.718238 48 H 5.879923 6.795551 4.132817 11.228167 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644515 4.772240 3.903889 4.682939 18 C 6.703043 4.263521 4.238405 3.656516 4.326020 19 C 10.730346 8.835956 8.881192 8.881434 9.192127 20 C 7.544411 5.242684 5.249833 4.912718 5.438196 21 C 8.531335 6.309980 6.508879 6.131035 6.725140 22 C 9.485429 7.381131 7.567854 7.321312 7.829423 23 C 9.563965 7.548622 7.585050 7.508323 7.869324 24 C 8.698317 6.686774 6.541414 6.558244 6.809053 25 C 7.652524 5.486607 5.287222 5.200079 5.508856 26 C 3.289619 2.527682 1.516853 2.516190 3.004267 27 C 4.022650 3.635847 2.525830 3.555054 3.567991 28 C 4.603166 4.771013 3.793503 4.696192 4.572106 29 C 4.614863 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118994 6.635857 7.563646 33 H 1.077243 2.824373 3.702340 4.709076 5.898129 34 H 4.704608 2.636446 1.919520 2.479563 3.009418 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918842 5.584717 5.821985 4.936894 5.688614 37 H 8.707590 6.489492 6.815486 6.306815 7.009140 38 H 10.311753 8.253912 8.534817 8.253653 8.805298 39 H 9.001694 7.131006 6.870027 7.025360 7.144844 40 H 7.110019 4.979884 4.552428 4.566403 4.737570 41 H 4.531187 3.894719 2.722396 3.780375 3.654316 42 H 5.438248 6.153161 5.413612 6.115855 6.037387 43 H 4.437421 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272455 1.087350 2.157229 2.846450 4.213099 46 H 6.183628 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258272 6.734839 27 C 4.828128 7.187933 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910538 12.682325 9.047120 31 C 4.500094 6.782019 6.560216 11.426453 7.714713 32 H 7.059185 8.501295 7.732634 10.104544 8.038570 33 H 5.474155 7.182692 7.017652 11.440421 8.010792 34 H 2.470420 4.214248 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684631 8.601610 13.555099 9.809004 44 H 3.044628 4.662568 4.599612 9.535428 5.744030 45 H 2.631746 3.929836 3.455191 7.854341 4.314525 46 H 2.745162 4.782409 4.140497 8.473144 5.014421 47 H 2.699093 4.526503 4.395805 9.382220 5.560871 48 H 3.427876 5.713616 5.374981 10.150568 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885098 6.674494 27 C 8.706685 9.619028 9.369454 8.139124 7.046833 28 C 10.083671 11.000513 10.733004 9.484331 8.412925 29 C 10.820415 11.834010 11.694286 10.505170 9.356469 30 C 10.279630 11.387081 11.407703 10.316557 9.085719 31 C 8.923640 10.050478 10.126517 9.085011 7.826029 32 H 8.965822 9.529497 9.243794 8.345736 7.704924 33 H 8.978229 10.028563 10.214747 9.380394 8.252641 34 H 5.149303 6.027675 5.844190 4.703429 3.517940 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705448 7.418699 6.423832 42 H 11.894976 12.899911 12.734422 11.525897 10.396911 43 H 10.990496 12.148158 12.253548 11.212364 9.951690 44 H 6.707970 7.877710 8.206661 7.445531 6.197701 45 H 5.310473 6.355993 6.568132 5.796684 4.630912 46 H 6.362753 7.338484 7.212649 6.061742 4.842035 47 H 6.749224 7.894675 8.044737 7.085128 5.784550 48 H 7.780711 8.868341 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713048 6.259828 6.255390 33 H 3.393774 4.307315 4.736944 4.448333 3.557876 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528870 9.938510 9.113510 37 H 8.326249 9.154269 10.513624 11.135755 10.472771 38 H 10.034517 10.646480 12.028873 12.830309 12.335241 39 H 8.101101 8.172869 9.469763 10.584740 10.536172 40 H 5.845683 6.097737 7.445943 8.444768 8.270227 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611080 5.522626 5.913000 5.448145 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416208 5.388151 5.246160 0.000000 35 H 2.804243 7.004625 4.399277 3.488798 0.000000 36 H 7.763651 9.348710 8.016778 5.250620 5.199769 37 H 9.098695 9.414649 9.050805 5.696856 6.828818 38 H 10.984091 10.350821 10.832950 7.057684 8.936627 39 H 9.377381 8.350000 9.752865 4.963953 8.038070 40 H 7.067294 7.169664 7.724694 2.691072 5.585015 41 H 3.358320 5.064694 5.006589 3.154339 4.414026 42 H 3.376735 6.943426 5.222099 6.904326 5.947149 43 H 2.129379 6.934120 3.784992 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705233 2.395411 3.255553 46 H 4.353276 7.438482 6.391901 2.552962 3.054030 47 H 4.500953 8.579708 6.691634 3.837354 2.508586 48 H 3.199573 7.595331 5.774870 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844832 10.138304 7.348472 5.422740 42 H 10.993714 12.213759 13.900983 11.566756 9.466288 43 H 9.610308 11.099072 13.062639 11.485732 9.182445 44 H 5.522587 6.719456 8.685144 7.983132 5.777198 45 H 4.826463 5.503103 7.206580 6.318486 4.272238 46 H 5.800027 6.802175 8.358545 6.287335 3.970839 47 H 5.429674 6.936637 8.818345 7.499749 5.133079 48 H 6.718203 8.072416 9.857033 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436928 6.187929 4.651631 4.331889 47 H 4.720231 6.816443 6.074745 4.766735 4.906388 48 H 3.315817 5.104013 4.705297 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6468543361 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070023162 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2369 620. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000316 0.000005651 0.000002187 2 9 0.000002900 0.000004317 0.000001990 3 9 -0.000002710 -0.000002423 -0.000001301 4 8 -0.000001123 -0.000001338 -0.000000574 5 7 0.000004650 -0.000001198 -0.000000090 6 7 0.000004757 -0.000003741 -0.000000670 7 7 0.000007270 -0.000003195 -0.000000328 8 7 -0.000001409 0.000001314 0.000000097 9 7 -0.000003717 -0.000007421 -0.000003384 10 6 0.000006224 -0.000004701 -0.000001120 11 6 0.000006501 -0.000000748 0.000000495 12 6 0.000003082 0.000000442 0.000000584 13 6 0.000000297 0.000000847 0.000000264 14 6 -0.000001150 0.000003131 0.000001204 15 6 -0.000004036 0.000003404 0.000000826 16 6 -0.000001105 0.000003238 0.000000961 17 6 -0.000000309 0.000004091 0.000001525 18 6 -0.000001241 0.000001618 0.000000798 19 6 -0.000002982 -0.000006038 -0.000002474 20 6 -0.000001609 -0.000000241 -0.000000266 21 6 -0.000000843 -0.000000034 -0.000000089 22 6 -0.000001445 -0.000001815 -0.000000900 23 6 -0.000002819 -0.000003906 -0.000001931 24 6 -0.000003448 -0.000004235 -0.000002143 25 6 -0.000002867 -0.000002398 -0.000001262 26 6 0.000000159 0.000000889 0.000000291 27 6 -0.000001321 -0.000000830 -0.000000430 28 6 -0.000001363 -0.000000769 -0.000000395 29 6 -0.000000064 0.000001056 0.000000340 30 6 0.000001324 0.000002749 0.000001270 31 6 0.000001523 0.000002525 0.000001219 32 1 0.000006581 -0.000006702 -0.000001769 33 1 0.000006889 0.000000841 0.000001192 34 1 -0.000001304 -0.000001159 -0.000000657 35 1 -0.000000094 0.000004729 0.000001837 36 1 0.000000147 0.000004851 0.000001903 37 1 0.000000170 0.000001607 0.000000624 38 1 -0.000000767 -0.000001690 -0.000000743 39 1 -0.000004434 -0.000005879 -0.000002796 40 1 -0.000003525 -0.000002545 -0.000001429 41 1 -0.000002300 -0.000002243 -0.000001169 42 1 -0.000000182 0.000001058 0.000000370 43 1 0.000002410 0.000004167 0.000001889 44 1 0.000004113 0.000002335 0.000001408 45 1 0.000003159 0.000000090 0.000000419 46 1 -0.000005073 0.000001767 0.000000054 47 1 -0.000004992 0.000005045 0.000001329 48 1 -0.000004237 0.000003489 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007421 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000258 RMS 0.000000058 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= -2.82D-11 DEPred=-1.04D-11 R= 2.72D+00 Trust test= 2.72D+00 RLast= 7.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-7.43402121D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005226 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85429 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000317 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.499818D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902568 8.103224 6.706972 2 9 0 -1.697978 11.030841 3.033304 3 9 0 2.321167 9.169692 -0.074227 4 8 0 1.177315 8.315317 4.492350 5 7 0 1.079625 11.286679 4.980772 6 7 0 2.365427 11.070346 5.325520 7 7 0 2.158548 13.025076 4.211881 8 7 0 -0.480507 7.326289 6.511770 9 7 0 3.577030 4.014967 12.028579 10 6 0 2.968278 12.140117 4.844128 11 6 0 0.977231 12.448368 4.315567 12 6 0 0.046902 10.313806 5.240854 13 6 0 0.063484 9.133611 4.239506 14 6 0 -1.258124 8.319252 4.395878 15 6 0 -1.262482 7.089572 3.487097 16 6 0 -1.427894 7.895380 5.824322 17 6 0 -2.170510 7.374899 8.072305 18 6 0 -0.877197 7.027852 7.795478 19 6 0 2.820716 4.525121 11.313060 20 6 0 0.069102 6.385312 8.712487 21 6 0 -0.209335 6.270791 10.078603 22 6 0 0.686396 5.659875 10.934079 23 6 0 1.889799 5.153180 10.432550 24 6 0 2.181327 5.264763 9.070363 25 6 0 1.275670 5.875422 8.223199 26 6 0 0.192759 9.629654 2.811896 27 6 0 1.221346 9.171612 1.995017 28 6 0 1.317719 9.627946 0.693636 29 6 0 0.424074 10.533386 0.153381 30 6 0 -0.604298 11.000348 0.960175 31 6 0 -0.697943 10.542402 2.259036 32 1 0 4.028970 12.289480 4.960304 33 1 0 0.037465 12.824262 3.946790 34 1 0 0.991860 7.854072 5.328295 35 1 0 -2.085132 8.975065 4.125300 36 1 0 -2.727333 7.232286 8.982039 37 1 0 -1.127510 6.672631 10.482534 38 1 0 0.464545 5.578020 11.988026 39 1 0 3.110605 4.872176 8.683949 40 1 0 1.494839 5.956583 7.169149 41 1 0 1.937690 8.464735 2.381713 42 1 0 0.534567 10.864826 -0.868152 43 1 0 -1.328846 11.713559 0.596325 44 1 0 -0.907572 10.831516 5.209439 45 1 0 0.199125 9.921043 6.243299 46 1 0 -0.412059 6.452166 3.721678 47 1 0 -2.178009 6.518101 3.627607 48 1 0 -1.197641 7.387393 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849516 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647040 4.215471 4.784556 0.000000 5 N 5.382566 3.401935 5.619259 3.012822 0.000000 6 N 6.201934 4.665520 5.724658 3.113835 1.348680 7 N 7.487657 4.498757 5.767248 4.819057 2.185702 8 N 2.551100 5.225482 7.390728 2.793672 4.523567 9 N 9.328373 12.568340 13.214624 9.002577 10.430073 10 C 7.364341 5.126746 5.782075 4.237971 2.077026 11 C 6.296978 3.287906 5.641469 4.141667 1.342573 12 C 3.966805 2.903794 5.893332 2.414964 1.442444 13 C 3.993438 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789336 2.437352 3.822669 15 C 3.752995 3.991138 5.463741 2.909569 5.033115 16 C 1.731165 4.206405 7.104380 2.955945 4.301179 17 C 1.711870 6.243454 9.474303 4.990831 5.951720 18 C 2.538385 6.275022 8.760666 4.097468 5.467114 19 C 8.171588 11.458505 12.308204 7.974236 9.425919 20 C 3.975442 7.546962 9.488462 4.771019 6.242617 21 C 4.688199 8.631939 10.857579 6.108118 7.266941 22 C 6.059625 9.846560 11.669365 6.984859 8.201062 23 C 6.749035 10.107812 11.256589 6.767031 8.246094 24 C 6.283985 9.205582 9.944423 5.592148 7.362199 25 C 4.971893 7.896577 8.988468 4.458923 6.311376 26 C 5.204100 2.363733 3.615437 2.349630 2.869893 27 C 6.352215 3.613478 2.343370 2.640426 3.661738 28 C 7.503053 4.066521 1.344068 4.021558 4.603000 29 C 7.740917 3.611721 2.347430 4.930908 4.929594 30 C 6.833816 2.344127 3.602726 4.781191 4.368384 31 C 5.531193 1.355778 4.055056 3.669359 3.334898 32 H 8.283828 6.172150 6.164104 4.913745 3.115231 33 H 6.208912 2.657551 5.894044 4.682679 2.125882 34 H 4.138768 4.753322 5.717093 0.972596 3.451270 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442370 7.132744 10.547836 6.047854 6.851363 37 H 4.410476 8.649303 11.383053 6.625175 7.512009 38 H 6.753047 10.704990 12.721836 8.011617 9.059180 39 H 7.106782 9.642687 9.787619 5.758674 7.680120 40 H 4.915167 7.283364 7.967018 3.581857 5.776792 41 H 6.501281 4.497505 2.583729 2.248396 3.931253 42 H 8.764864 4.498131 2.587612 5.970603 5.889394 43 H 7.269878 2.557583 4.499277 5.745251 5.020591 44 H 3.696781 2.323797 6.411204 3.345479 2.051443 45 H 3.624908 3.890337 6.706618 2.569248 2.057722 46 H 4.223814 4.805383 5.409655 2.567367 5.213727 47 H 3.538374 4.576947 6.401335 3.903327 5.931490 48 H 4.648454 3.724854 4.678741 3.271833 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850205 6.688070 0.000000 9 N 9.807005 12.012282 7.606816 0.000000 10 C 1.318931 1.355931 6.152080 10.863010 0.000000 11 C 2.201372 1.318656 5.760556 11.720570 2.082946 12 C 2.440303 3.587314 3.289171 9.910115 3.468032 13 C 3.198330 4.419679 2.953899 9.960682 4.224036 14 C 4.643584 5.818272 2.463262 10.008182 5.715104 15 C 5.691053 6.889047 3.133076 10.287420 6.726728 16 C 4.971770 6.463460 1.301534 8.865645 6.189096 17 C 6.463425 8.097414 2.300814 7.744383 7.715929 18 C 5.740823 7.617389 1.376349 6.843738 7.045097 19 C 8.882448 11.095695 6.465060 1.159412 9.992849 20 C 6.220466 8.289012 2.455742 5.377784 7.515798 21 C 7.228895 9.254494 3.729599 4.819513 8.482096 22 C 7.971717 10.079750 4.867794 3.501345 9.180852 23 C 7.830761 10.036717 5.070825 2.586424 9.011707 24 C 6.911044 9.155754 4.228669 3.501574 8.108690 25 C 6.047424 8.245465 2.849239 4.820629 7.316382 26 C 3.621379 4.165714 4.409971 11.310405 4.258626 27 C 4.000795 4.543349 5.167453 11.524435 4.470036 28 C 4.963120 4.962412 6.510139 12.848772 5.124639 29 C 5.550514 5.068366 7.178638 13.908675 5.572940 30 C 5.280190 4.722969 6.658396 13.740037 5.398839 31 C 4.366496 4.258734 5.336329 12.503071 4.761992 32 H 2.094528 2.144695 6.883000 10.891847 1.077439 33 H 3.224364 2.146997 6.088934 12.467859 3.140531 34 H 3.497300 5.417271 1.961385 8.143442 4.744557 35 H 5.063418 5.866763 3.314894 10.914416 6.005932 36 H 7.350989 8.954477 3.340554 7.705682 8.581906 37 H 7.624650 9.511721 4.075887 5.620154 8.857794 38 H 8.841266 10.899392 5.825715 3.483151 10.018238 39 H 7.088839 9.347490 4.861801 3.484094 8.221159 40 H 5.505221 7.690874 2.492034 5.632003 6.768518 41 H 3.954512 4.918841 4.919462 10.749414 4.542469 42 H 6.461878 5.754192 8.247112 14.916529 6.338727 43 H 6.035451 5.191748 7.413522 14.629845 6.057314 44 H 3.283754 3.899734 3.763651 10.633799 4.107080 45 H 2.618411 4.195357 2.695686 8.930926 3.814469 46 H 5.622661 7.074706 2.924617 9.531914 6.711137 47 H 6.651966 7.841417 3.442830 10.486301 7.718242 48 H 5.879930 6.795551 4.132800 11.228130 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529057 0.000000 16 C 5.365694 2.892100 2.503810 1.499647 2.477763 17 C 7.054178 4.644480 4.772226 3.903890 4.682954 18 C 6.703035 4.263514 4.238400 3.656515 4.326015 19 C 10.730386 8.835983 8.881198 8.881428 9.192095 20 C 7.544419 5.242690 5.249833 4.912715 5.438181 21 C 8.531294 6.309948 6.508857 6.131028 6.725138 22 C 9.485406 7.381113 7.567838 7.321305 7.829413 23 C 9.563996 7.548644 7.585054 7.508317 7.869295 24 C 8.698397 6.686833 6.541439 6.558241 6.809010 25 C 7.652599 5.486666 5.287249 5.200077 5.508815 26 C 3.289616 2.527682 1.516853 2.516191 3.004270 27 C 4.022645 3.635847 2.525830 3.555056 3.567996 28 C 4.603162 4.771013 3.793503 4.696194 4.572111 29 C 4.614860 5.106159 4.334260 5.072570 5.081141 30 C 3.982041 4.384018 3.832055 4.406792 4.702415 31 C 3.266227 3.081930 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118999 6.635861 7.563654 33 H 1.077243 2.824372 3.702332 4.709070 5.898122 34 H 4.704613 2.636452 1.919521 2.479560 3.009407 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918792 5.584676 5.821969 4.936896 5.688634 37 H 8.707500 6.489423 6.815445 6.306806 7.009151 38 H 10.311701 8.253874 8.534791 8.253645 8.805295 39 H 9.001818 7.131095 6.870069 7.025359 7.144789 40 H 7.110142 4.979983 4.552482 4.566403 4.737509 41 H 4.531181 3.894718 2.722396 3.780378 3.654320 42 H 5.438244 6.153162 5.413612 6.115857 6.037393 43 H 4.437420 5.042186 4.676268 5.095383 5.453643 44 H 2.639261 1.086292 2.183255 2.663876 4.134558 45 H 3.272457 1.087350 2.157228 2.846449 4.213096 46 H 6.183629 4.175021 2.772081 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163463 1.088353 48 H 5.818361 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479088 3.709140 1.398283 26 C 3.835223 6.192000 5.722786 10.258275 6.734837 27 C 4.828128 7.187926 6.530309 10.534409 7.363120 28 C 6.071582 8.466918 7.874916 11.877289 8.739319 29 C 6.522917 8.911636 8.507863 12.898898 9.517922 30 C 5.829156 8.135065 7.910535 12.682330 9.047119 31 C 4.500091 6.782007 6.560212 11.426460 7.714713 32 H 7.059179 8.501247 7.732620 10.104586 8.038572 33 H 5.474147 7.182657 7.017647 11.440461 8.010802 34 H 2.470417 4.214235 3.203593 7.088304 3.802828 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598731 2.934293 37 H 4.825379 2.718498 2.721967 4.570565 2.155806 38 H 6.851476 5.050264 4.634624 2.667530 3.396653 39 H 6.157531 5.876045 4.619403 2.667716 3.397224 40 H 3.756309 4.032629 2.677025 4.580287 2.144395 41 H 4.847977 7.102667 6.268738 9.801493 6.920573 42 H 7.580111 9.971399 9.579871 13.921216 10.586376 43 H 6.474586 8.684621 8.601607 13.555107 9.809005 44 H 3.044620 4.662532 4.599606 9.535457 5.744038 45 H 2.631738 3.929794 3.455182 7.854374 4.314533 46 H 2.745159 4.782420 4.140485 8.473100 5.014396 47 H 2.699098 4.526533 4.395806 9.382186 5.560859 48 H 3.427877 5.713631 5.374976 10.150533 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015527 9.053877 8.999618 7.885118 6.674516 27 C 8.706662 9.619007 9.369449 8.139137 7.046848 28 C 10.083649 11.000492 10.732998 9.484342 8.412938 29 C 10.820395 11.833992 11.694284 10.505184 9.356485 30 C 10.279612 11.387067 11.407706 10.316578 9.085739 31 C 8.923622 10.050465 10.126522 9.085034 7.826053 32 H 8.965759 9.529452 9.243825 8.345838 7.705017 33 H 8.978197 10.028547 10.214779 9.380467 8.252708 34 H 5.149279 6.027655 5.844188 4.703449 3.517965 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909852 4.235148 5.267312 5.289034 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862680 39 H 3.863054 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286448 9.087131 8.705439 7.418708 6.423845 42 H 11.894957 12.899892 12.734418 11.525910 10.396925 43 H 10.990479 12.148146 12.253553 11.212386 9.951711 44 H 6.707944 7.877697 8.206684 7.445587 6.197755 45 H 5.310437 6.355974 6.568159 5.796754 4.630983 46 H 6.362742 7.338465 7.212609 6.061684 4.841979 47 H 6.749236 7.894676 8.044708 7.085073 5.784497 48 H 7.780705 8.868328 8.852735 7.736702 6.467161 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138760 5.137780 5.713064 6.259844 6.255403 33 H 3.393762 4.307301 4.736929 4.448318 3.557863 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234983 8.256605 9.528864 9.938503 9.113499 37 H 8.326211 9.154232 10.513589 11.135720 10.472736 38 H 10.034490 10.646449 12.028843 12.830282 12.335216 39 H 8.101137 8.172897 9.469788 10.584769 10.536207 40 H 5.845727 6.097774 7.445975 8.444801 8.270266 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451769 46 H 3.360050 3.611752 4.716645 5.485273 5.324359 47 H 3.995959 4.611083 5.522629 5.913003 5.448145 48 H 2.664147 3.038888 3.795302 4.214923 3.949894 31 32 33 34 35 31 C 0.000000 32 H 5.717766 0.000000 33 H 2.931932 4.152748 0.000000 34 H 4.416209 5.388163 5.246161 0.000000 35 H 2.804243 7.004629 4.399272 3.488797 0.000000 36 H 7.763637 9.348647 8.016734 5.250606 5.199771 37 H 9.098658 9.414526 9.050728 5.696816 6.828812 38 H 10.984067 10.350735 10.832908 7.057656 8.936624 39 H 9.377420 8.350169 9.752975 4.963990 8.038076 40 H 7.067336 7.169826 7.724801 2.691133 5.585020 41 H 3.358320 5.064707 5.006575 3.154338 4.414027 42 H 3.376735 6.943443 5.222085 6.904325 5.947149 43 H 2.129379 6.934133 3.784982 6.532446 4.530450 44 H 2.971937 5.153366 2.541341 3.533715 2.451207 45 H 4.131001 4.682230 3.705235 2.395418 3.255553 46 H 4.353283 7.438493 6.391897 2.552949 3.054030 47 H 4.500953 8.579714 6.691626 3.837347 2.508584 48 H 3.199578 7.595338 5.774863 3.652628 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263654 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304006 4.943497 4.291478 0.000000 40 H 4.768724 4.285786 4.942307 2.466020 0.000000 41 H 8.175921 8.844795 10.138271 7.348496 5.422775 42 H 10.993708 12.213725 13.900955 11.566782 9.466318 43 H 9.610295 11.099037 13.062617 11.485770 9.182483 44 H 5.522545 6.719392 8.685112 7.983213 5.777284 45 H 4.826414 5.503023 7.206538 6.318587 4.272355 46 H 5.800042 6.802180 8.358534 6.287262 3.970759 47 H 5.429711 6.936675 8.818359 7.499673 5.132995 48 H 6.718223 8.072423 9.857026 7.990475 5.625073 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371537 6.436940 6.187938 4.651631 4.331885 47 H 4.720235 6.816446 6.074745 4.766734 4.906386 48 H 3.315814 5.104018 4.705305 4.427658 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470766163 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072245900 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3430. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2004 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000145 0.000005735 0.000002241 2 9 0.000002896 0.000004250 0.000002034 3 9 -0.000002778 -0.000002420 -0.000001227 4 8 -0.000000962 -0.000001354 -0.000000778 5 7 0.000004819 -0.000001334 0.000000368 6 7 0.000004402 -0.000003707 -0.000001175 7 7 0.000007659 -0.000002915 -0.000000191 8 7 -0.000001478 0.000001193 0.000000503 9 7 -0.000003612 -0.000007454 -0.000003307 10 6 0.000006216 -0.000004668 -0.000001000 11 6 0.000006354 -0.000001273 0.000000307 12 6 0.000003243 0.000000782 0.000000651 13 6 0.000000127 0.000000667 0.000000421 14 6 -0.000001083 0.000003249 0.000000954 15 6 -0.000004066 0.000003352 0.000000779 16 6 -0.000000657 0.000003088 0.000001362 17 6 -0.000000192 0.000003951 0.000001460 18 6 -0.000000954 0.000001840 0.000000292 19 6 -0.000003255 -0.000005889 -0.000002680 20 6 -0.000001622 -0.000000248 -0.000000357 21 6 -0.000000900 -0.000000021 -0.000000193 22 6 -0.000001429 -0.000001907 -0.000000846 23 6 -0.000002592 -0.000004021 -0.000001886 24 6 -0.000003402 -0.000004189 -0.000002032 25 6 -0.000003034 -0.000002282 -0.000001274 26 6 0.000000161 0.000000815 0.000000447 27 6 -0.000001203 -0.000000892 -0.000000542 28 6 -0.000001354 -0.000000685 -0.000000533 29 6 -0.000000066 0.000000982 0.000000445 30 6 0.000001407 0.000002739 0.000001179 31 6 0.000001329 0.000002774 0.000001151 32 1 0.000006591 -0.000006706 -0.000001793 33 1 0.000006790 0.000000974 0.000001149 34 1 -0.000001366 -0.000001215 -0.000000545 35 1 -0.000000150 0.000004805 0.000001796 36 1 0.000000089 0.000004874 0.000001863 37 1 0.000000156 0.000001505 0.000000626 38 1 -0.000000797 -0.000001734 -0.000000742 39 1 -0.000004427 -0.000005819 -0.000002787 40 1 -0.000003502 -0.000002508 -0.000001358 41 1 -0.000002287 -0.000002296 -0.000001140 42 1 -0.000000192 0.000001050 0.000000403 43 1 0.000002444 0.000004146 0.000001911 44 1 0.000004028 0.000002362 0.000001391 45 1 0.000003092 0.000000056 0.000000400 46 1 -0.000005030 0.000001775 0.000000083 47 1 -0.000005012 0.000005046 0.000001348 48 1 -0.000004255 0.000003529 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007659 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000285 RMS 0.000000068 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 3.77D-11 DEPred=-3.50D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-1.00243942D-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: 0.46886 0.53114 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002773 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 -3.14051 D97 0.00095 0.00000 0.00000 -0.00000 0.00000 0.00095 D98 -3.13369 -0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 0.00000 0.00000 -0.00000 0.00000 3.14001 D100 0.00536 -0.00000 0.00000 -0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 -0.00000 -0.00000 3.13376 D102 -0.00914 -0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 0.00000 3.14132 D110 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 -0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-3.257756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103200 6.706965 2 9 0 -1.697972 11.030852 3.033314 3 9 0 2.321150 9.169683 -0.074236 4 8 0 1.177310 8.315307 4.492343 5 7 0 1.079641 11.286669 4.980770 6 7 0 2.365443 11.070324 5.325509 7 7 0 2.158573 13.025061 4.211879 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577040 4.015001 12.028592 10 6 0 2.968300 12.140093 4.844117 11 6 0 0.977252 12.448361 4.315570 12 6 0 0.046912 10.313803 5.240855 13 6 0 0.063482 9.133609 4.239505 14 6 0 -1.258128 8.319258 4.395880 15 6 0 -1.262499 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170521 7.374874 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820723 4.525147 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209357 6.270754 10.078596 22 6 0 0.686376 5.659846 10.934076 23 6 0 1.889803 5.153198 10.432557 24 6 0 2.181351 5.264817 9.070378 25 6 0 1.275691 5.875468 8.223211 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317708 9.627942 0.693632 29 6 0 0.424067 10.533389 0.153381 30 6 0 -0.604300 11.000355 0.960180 31 6 0 -0.697943 10.542408 2.259040 32 1 0 4.028994 12.289447 4.960287 33 1 0 0.037486 12.824264 3.946801 34 1 0 0.991857 7.854067 5.328291 35 1 0 -2.085134 8.975077 4.125307 36 1 0 -2.727348 7.232250 8.982027 37 1 0 -1.127552 6.672557 10.482521 38 1 0 0.464508 5.577962 11.988017 39 1 0 3.110647 4.872265 8.683971 40 1 0 1.494877 5.956656 7.169166 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534557 10.864830 -0.868152 43 1 0 -1.328845 11.713572 0.596334 44 1 0 -0.907559 10.831519 5.209443 45 1 0 0.199136 9.921038 6.243299 46 1 0 -0.412077 6.452171 3.721667 47 1 0 -2.178027 6.518113 3.627608 48 1 0 -1.197664 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382593 3.401935 5.619258 3.012821 0.000000 6 N 6.201960 4.665518 5.724652 3.113831 1.348680 7 N 7.487686 4.498758 5.767248 4.819058 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523559 9 N 9.328374 12.568331 13.214630 9.002577 10.430051 10 C 7.364369 5.126745 5.782070 4.237969 2.077026 11 C 6.297006 3.287907 5.641470 4.141667 1.342573 12 C 3.966830 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752980 3.991136 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990837 5.951742 18 C 2.538386 6.275023 8.760667 4.097471 5.467118 19 C 8.171588 11.458497 12.308210 7.974236 9.425899 20 C 3.975442 7.546960 9.488465 4.771021 6.242613 21 C 4.688198 8.631947 10.857590 6.108132 7.266964 22 C 6.059624 9.846566 11.669377 6.984870 8.201076 23 C 6.749036 10.107806 11.256594 6.767032 8.246079 24 C 6.283986 9.205566 9.944419 5.592137 7.362157 25 C 4.971895 7.896562 8.988463 4.458910 6.311336 26 C 5.204107 2.363733 3.615437 2.349629 2.869892 27 C 6.352218 3.613478 2.343370 2.640425 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740921 3.611721 2.347430 4.930907 4.929593 30 C 6.833823 2.344127 3.602726 4.781191 4.368383 31 C 5.531202 1.355778 4.055056 3.669359 3.334897 32 H 8.283855 6.172149 6.164096 4.913742 3.115231 33 H 6.208940 2.657555 5.894049 4.682682 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132754 10.547838 6.047862 6.851390 37 H 4.410474 8.649324 11.383070 6.625198 7.512057 38 H 6.753046 10.705001 12.721852 8.011634 9.059208 39 H 7.106784 9.642662 9.787609 5.758652 7.680056 40 H 4.915171 7.283339 7.967003 3.581825 5.776724 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889393 43 H 7.269886 2.557583 4.499277 5.745250 5.020590 44 H 3.696810 2.323796 6.411203 3.345480 2.051443 45 H 3.624936 3.890336 6.706618 2.569249 2.057722 46 H 4.223802 4.805379 5.409646 2.567366 5.213725 47 H 3.538349 4.576947 6.401333 3.903326 5.931490 48 H 4.648439 3.724850 4.678741 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850196 6.688062 0.000000 9 N 9.806981 12.012253 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862982 0.000000 11 C 2.201372 1.318656 5.760548 11.720545 2.082946 12 C 2.440303 3.587315 3.289164 9.910100 3.468032 13 C 3.198327 4.419679 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463263 10.008185 5.715102 15 C 5.691050 6.889047 3.133086 10.287437 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463448 8.097437 2.300813 7.744383 7.715953 18 C 5.740829 7.617394 1.376349 6.843739 7.045103 19 C 8.882428 11.095670 6.465061 1.159412 9.992825 20 C 6.220463 8.289008 2.455742 5.377784 7.515794 21 C 7.228922 9.254520 3.729601 4.819513 8.482124 22 C 7.971735 10.079766 4.867796 3.501346 9.180870 23 C 7.830745 10.036698 5.070826 2.586424 9.011688 24 C 6.910995 9.155704 4.228669 3.501574 8.108637 25 C 6.047378 8.245420 2.849238 4.820629 7.316334 26 C 3.621375 4.165715 4.409970 11.310403 4.258623 27 C 4.000789 4.543349 5.167453 11.524437 4.470032 28 C 4.963114 4.962412 6.510139 12.848775 5.124635 29 C 5.550508 5.068366 7.178638 13.908675 5.572936 30 C 5.280186 4.722969 6.658394 13.740033 5.398836 31 C 4.366493 4.258735 5.336327 12.503066 4.761990 32 H 2.094528 2.144695 6.882992 10.891816 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497292 5.417266 1.961384 8.143442 4.744551 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351018 8.954507 3.340553 7.705684 8.581936 37 H 7.624706 9.511775 4.075890 5.620154 8.857853 38 H 8.841302 10.899425 5.825717 3.483152 10.018276 39 H 7.088761 9.347413 4.861800 3.484095 8.221074 40 H 5.505139 7.690799 2.492032 5.632002 6.768436 41 H 3.954506 4.918841 4.919462 10.749419 4.542465 42 H 6.461873 5.754193 8.247112 14.916529 6.338723 43 H 6.035448 5.191748 7.413520 14.629840 6.057312 44 H 3.283754 3.899734 3.763645 10.633783 4.107080 45 H 2.618413 4.195357 2.695677 8.930908 3.814471 46 H 5.622656 7.074703 2.924631 9.531939 6.711132 47 H 6.651963 7.841418 3.442838 10.486319 7.718240 48 H 5.879927 6.795551 4.132809 11.228150 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503811 1.499647 2.477763 17 C 7.054200 4.644499 4.772233 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656515 4.326018 19 C 10.730365 8.835970 8.881195 8.881431 9.192112 20 C 7.544415 5.242687 5.249833 4.912717 5.438189 21 C 8.531316 6.309965 6.508868 6.131032 6.725139 22 C 9.485419 7.381123 7.567846 7.321309 7.829418 23 C 9.563979 7.548633 7.585052 7.508320 7.869310 24 C 8.698354 6.686802 6.541425 6.558243 6.809032 25 C 7.652559 5.486635 5.287234 5.200078 5.508837 26 C 3.289617 2.527682 1.516853 2.516190 3.004269 27 C 4.022646 3.635847 2.525830 3.555055 3.567993 28 C 4.603163 4.771013 3.793503 4.696193 4.572108 29 C 4.614861 5.106158 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702335 4.709073 5.898125 34 H 4.704610 2.636449 1.919521 2.479562 3.009413 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918820 5.584698 5.821977 4.936895 5.688623 37 H 8.707548 6.489460 6.815466 6.306811 7.009145 38 H 10.311729 8.253894 8.534805 8.253649 8.805296 39 H 9.001752 7.131048 6.870046 7.025359 7.144818 40 H 7.110076 4.979931 4.552453 4.566403 4.737541 41 H 4.531183 3.894718 2.722396 3.780377 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037390 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534411 7.363122 28 C 6.071582 8.466921 7.874918 11.877291 8.739321 29 C 6.522917 8.911640 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047119 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059181 8.501271 7.732626 10.104560 8.038569 33 H 5.474152 7.182678 7.017651 11.440440 8.010798 34 H 2.470418 4.214241 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847977 7.102670 6.268740 9.801497 6.920576 42 H 7.580111 9.971402 9.579873 13.921217 10.586378 43 H 6.474587 8.684627 8.601609 13.555103 9.809004 44 H 3.044625 4.662553 4.599611 9.535443 5.744036 45 H 2.631742 3.929816 3.455187 7.854358 4.314529 46 H 2.745161 4.782415 4.140492 8.473124 5.014410 47 H 2.699095 4.526516 4.395805 9.382203 5.560865 48 H 3.427877 5.713623 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053886 8.999617 7.885107 6.674504 27 C 8.706674 9.619017 9.369451 8.139129 7.046839 28 C 10.083660 11.000502 10.733000 9.484335 8.412930 29 C 10.820406 11.834002 11.694285 10.505176 9.356476 30 C 10.279622 11.387075 11.407704 10.316567 9.085728 31 C 8.923632 10.050472 10.126519 9.085022 7.826040 32 H 8.965790 9.529473 9.243805 8.345781 7.704965 33 H 8.978215 10.028557 10.214763 9.380428 8.252673 34 H 5.149292 6.027665 5.844188 4.703438 3.517952 35 H 6.802467 8.064201 8.377845 7.511500 6.139669 36 H 2.909848 4.235146 5.267313 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705443 7.418702 6.423837 42 H 11.894967 12.899902 12.734420 11.525903 10.396917 43 H 10.990488 12.148153 12.253550 11.212374 9.951700 44 H 6.707959 7.877705 8.206673 7.445559 6.197727 45 H 5.310456 6.355985 6.568146 5.796718 4.630946 46 H 6.362748 7.338475 7.212630 6.061715 4.842009 47 H 6.749229 7.894675 8.044723 7.085102 5.784525 48 H 7.780708 8.868335 8.852752 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138756 5.137774 5.713058 6.259839 6.255399 33 H 3.393767 4.307306 4.736934 4.448323 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326231 9.154252 10.513608 11.135738 10.472755 38 H 10.034504 10.646465 12.028858 12.830296 12.335230 39 H 8.101118 8.172882 9.469774 10.584753 10.536188 40 H 5.845703 6.097754 7.445957 8.444783 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717763 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388155 5.246160 0.000000 35 H 2.804243 7.004627 4.399275 3.488797 0.000000 36 H 7.763645 9.348679 8.016760 5.250613 5.199770 37 H 9.098678 9.414589 9.050771 5.696837 6.828816 38 H 10.984080 10.350777 10.832932 7.057670 8.936625 39 H 9.377399 8.350076 9.752917 4.963970 8.038073 40 H 7.067313 7.169738 7.724744 2.691100 5.585017 41 H 3.358320 5.064701 5.006580 3.154339 4.414026 42 H 3.376735 6.943437 5.222090 6.904325 5.947149 43 H 2.129379 6.934130 3.784987 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533713 2.451207 45 H 4.131001 4.682232 3.705234 2.395415 3.255552 46 H 4.353279 7.438486 6.391898 2.552956 3.054030 47 H 4.500953 8.579711 6.691630 3.837351 2.508586 48 H 3.199575 7.595335 5.774866 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304011 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844814 10.138288 7.348482 5.422755 42 H 10.993711 12.213743 13.900970 11.566767 9.466301 43 H 9.610302 11.099056 13.062629 11.485749 9.182462 44 H 5.522568 6.719428 8.685131 7.983171 5.777240 45 H 4.826440 5.503065 7.206561 6.318534 4.272294 46 H 5.800034 6.802178 8.358540 6.287301 3.970801 47 H 5.429691 6.936654 8.818351 7.499713 5.133039 48 H 6.718212 8.072419 9.857030 7.990505 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371530 6.436932 6.187932 4.651631 4.331887 47 H 4.720233 6.816444 6.074745 4.766735 4.906387 48 H 3.315816 5.104015 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469503352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070983128 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2355 572. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000088 0.000005706 0.000002186 2 9 0.000002892 0.000004299 0.000002011 3 9 -0.000002727 -0.000002426 -0.000001283 4 8 -0.000001077 -0.000001347 -0.000000644 5 7 0.000004716 -0.000001164 0.000000026 6 7 0.000004683 -0.000003748 -0.000000829 7 7 0.000007302 -0.000003081 -0.000000308 8 7 -0.000001490 0.000001248 0.000000371 9 7 -0.000003603 -0.000007488 -0.000003283 10 6 0.000006255 -0.000004763 -0.000001034 11 6 0.000006413 -0.000000911 0.000000417 12 6 0.000003102 0.000000531 0.000000607 13 6 0.000000273 0.000000823 0.000000314 14 6 -0.000001126 0.000003169 0.000001079 15 6 -0.000004039 0.000003374 0.000000803 16 6 -0.000000900 0.000003176 0.000001098 17 6 -0.000000167 0.000004004 0.000001522 18 6 -0.000001091 0.000001696 0.000000559 19 6 -0.000003297 -0.000005835 -0.000002756 20 6 -0.000001655 -0.000000219 -0.000000328 21 6 -0.000000828 -0.000000044 -0.000000142 22 6 -0.000001354 -0.000001887 -0.000000898 23 6 -0.000002683 -0.000003987 -0.000001840 24 6 -0.000003448 -0.000004225 -0.000002027 25 6 -0.000002940 -0.000002359 -0.000001230 26 6 0.000000152 0.000000870 0.000000330 27 6 -0.000001296 -0.000000841 -0.000000463 28 6 -0.000001390 -0.000000723 -0.000000430 29 6 -0.000000055 0.000001019 0.000000380 30 6 0.000001364 0.000002738 0.000001238 31 6 0.000001491 0.000002583 0.000001194 32 1 0.000006602 -0.000006696 -0.000001779 33 1 0.000006900 0.000000871 0.000001196 34 1 -0.000001321 -0.000001181 -0.000000616 35 1 -0.000000126 0.000004763 0.000001826 36 1 0.000000117 0.000004859 0.000001890 37 1 0.000000153 0.000001573 0.000000631 38 1 -0.000000783 -0.000001701 -0.000000773 39 1 -0.000004448 -0.000005846 -0.000002795 40 1 -0.000003512 -0.000002531 -0.000001404 41 1 -0.000002298 -0.000002261 -0.000001159 42 1 -0.000000188 0.000001055 0.000000387 43 1 0.000002416 0.000004165 0.000001896 44 1 0.000004096 0.000002339 0.000001403 45 1 0.000003139 0.000000082 0.000000410 46 1 -0.000005065 0.000001776 0.000000064 47 1 -0.000005004 0.000005044 0.000001338 48 1 -0.000004244 0.000003504 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007488 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000082 RMS 0.000000018 Search for a local minimum. Step number 226 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 226 DE= -2.46D-11 DEPred=-3.26D-11 R= 7.54D-01 Trust test= 7.54D-01 RLast= 7.43D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-3.80295436D-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= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000964 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 -0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00000 0.00000 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24372 -0.00000 0.00000 0.00000 0.00000 1.24372 D6 -0.85110 0.00000 0.00000 0.00000 0.00000 -0.85110 D7 -2.93436 -0.00000 0.00000 0.00000 0.00000 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 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-0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.250209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103208 6.706967 2 9 0 -1.697974 11.030848 3.033311 3 9 0 2.321156 9.169686 -0.074233 4 8 0 1.177312 8.315310 4.492345 5 7 0 1.079636 11.286673 4.980770 6 7 0 2.365438 11.070332 5.325511 7 7 0 2.158563 13.025067 4.211879 8 7 0 -0.480506 7.326294 6.511772 9 7 0 3.577035 4.014988 12.028588 10 6 0 2.968292 12.140102 4.844119 11 6 0 0.977244 12.448364 4.315569 12 6 0 0.046909 10.313803 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258126 8.319255 4.395880 15 6 0 -1.262493 7.089578 3.487095 16 6 0 -1.427895 7.895380 5.824323 17 6 0 -2.170517 7.374883 8.072299 18 6 0 -0.877199 7.027848 7.795478 19 6 0 2.820719 4.525137 11.313067 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209350 6.270767 10.078599 22 6 0 0.686382 5.659856 10.934077 23 6 0 1.889801 5.153191 10.432555 24 6 0 2.181342 5.264798 9.070374 25 6 0 1.275684 5.875452 8.223208 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221340 9.171609 1.995014 28 6 0 1.317711 9.627944 0.693633 29 6 0 0.424069 10.533388 0.153381 30 6 0 -0.604299 11.000353 0.960179 31 6 0 -0.697943 10.542406 2.259039 32 1 0 4.028986 12.289460 4.960290 33 1 0 0.037478 12.824264 3.946799 34 1 0 0.991859 7.854069 5.328292 35 1 0 -2.085133 8.975073 4.125305 36 1 0 -2.727343 7.232262 8.982031 37 1 0 -1.127538 6.672583 10.482525 38 1 0 0.464520 5.577982 11.988021 39 1 0 3.110632 4.872234 8.683964 40 1 0 1.494864 5.956631 7.169161 41 1 0 1.937682 8.464728 2.381707 42 1 0 0.534560 10.864829 -0.868152 43 1 0 -1.328846 11.713568 0.596331 44 1 0 -0.907563 10.831518 5.209442 45 1 0 0.199133 9.921039 6.243299 46 1 0 -0.412070 6.452170 3.721670 47 1 0 -2.178021 6.518109 3.627608 48 1 0 -1.197656 7.387402 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849525 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382584 3.401935 5.619258 3.012822 0.000000 6 N 6.201952 4.665518 5.724653 3.113833 1.348680 7 N 7.487675 4.498757 5.767248 4.819058 2.185702 8 N 2.551101 5.225480 7.390728 2.793672 4.523562 9 N 9.328373 12.568334 13.214629 9.002578 10.430060 10 C 7.364360 5.126744 5.782071 4.237970 2.077026 11 C 6.296996 3.287906 5.641471 4.141668 1.342573 12 C 3.966822 2.903794 5.893332 2.414965 1.442444 13 C 3.993444 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752985 3.991137 5.463739 2.909570 5.033114 16 C 1.731165 4.206406 7.104379 2.955945 4.301182 17 C 1.711870 6.243459 9.474304 4.990835 5.951735 18 C 2.538386 6.275023 8.760667 4.097470 5.467117 19 C 8.171588 11.458500 12.308209 7.974237 9.425907 20 C 3.975442 7.546960 9.488465 4.771020 6.242615 21 C 4.688199 8.631944 10.857587 6.108128 7.266957 22 C 6.059624 9.846563 11.669374 6.984867 8.201072 23 C 6.749035 10.107808 11.256593 6.767033 8.246085 24 C 6.283986 9.205571 9.944422 5.592141 7.362173 25 C 4.971894 7.896567 8.988466 4.458915 6.311351 26 C 5.204105 2.363733 3.615437 2.349629 2.869892 27 C 6.352217 3.613478 2.343370 2.640426 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.602999 29 C 7.740919 3.611721 2.347430 4.930908 4.929593 30 C 6.833820 2.344127 3.602726 4.781191 4.368383 31 C 5.531198 1.355778 4.055056 3.669359 3.334897 32 H 8.283847 6.172148 6.164097 4.913744 3.115231 33 H 6.208930 2.657554 5.894050 4.682682 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451267 35 H 2.844880 2.359778 6.090104 3.348664 4.011368 36 H 2.442370 7.132750 10.547837 6.047860 6.851381 37 H 4.410475 8.649316 11.383065 6.625191 7.512041 38 H 6.753046 10.704997 12.721847 8.011629 9.059199 39 H 7.106784 9.642671 9.787614 5.758661 7.680079 40 H 4.915169 7.283347 7.967010 3.581836 5.776748 41 H 6.501282 4.497505 2.583729 2.248396 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889392 43 H 7.269883 2.557583 4.499277 5.745250 5.020590 44 H 3.696800 2.323796 6.411204 3.345480 2.051443 45 H 3.624927 3.890336 6.706618 2.569249 2.057722 46 H 4.223806 4.805380 5.409649 2.567366 5.213726 47 H 3.538357 4.576947 6.401334 3.903327 5.931490 48 H 4.648444 3.724852 4.678741 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850200 6.688065 0.000000 9 N 9.806992 12.012266 7.606816 0.000000 10 C 1.318931 1.355931 6.152075 10.862994 0.000000 11 C 2.201372 1.318656 5.760551 11.720555 2.082946 12 C 2.440303 3.587314 3.289166 9.910106 3.468032 13 C 3.198327 4.419679 2.953898 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691051 6.889047 3.133083 10.287431 6.726726 16 C 4.971772 6.463463 1.301534 8.865646 6.189098 17 C 6.463442 8.097429 2.300813 7.744383 7.715946 18 C 5.740828 7.617392 1.376349 6.843739 7.045102 19 C 8.882437 11.095681 6.465060 1.159412 9.992836 20 C 6.220466 8.289010 2.455742 5.377784 7.515797 21 C 7.228914 9.254512 3.729600 4.819513 8.482116 22 C 7.971731 10.079762 4.867795 3.501345 9.180866 23 C 7.830752 10.036706 5.070826 2.586424 9.011697 24 C 6.911014 9.155723 4.228669 3.501574 8.108657 25 C 6.047395 8.245437 2.849238 4.820629 7.316352 26 C 3.621375 4.165714 4.409970 11.310404 4.258624 27 C 4.000790 4.543349 5.167453 11.524437 4.470033 28 C 4.963115 4.962412 6.510140 12.848775 5.124635 29 C 5.550508 5.068366 7.178638 13.908676 5.572936 30 C 5.280185 4.722968 6.658395 13.740035 5.398835 31 C 4.366493 4.258734 5.336328 12.503068 4.761990 32 H 2.094528 2.144695 6.882996 10.891830 1.077439 33 H 3.224364 2.146997 6.088930 12.467844 3.140531 34 H 3.497295 5.417268 1.961385 8.143442 4.744554 35 H 5.063417 5.866763 3.314894 10.914416 6.005931 36 H 7.351010 8.954497 3.340553 7.705683 8.581927 37 H 7.624689 9.511757 4.075889 5.620154 8.857834 38 H 8.841292 10.899415 5.825716 3.483151 10.018265 39 H 7.088790 9.347442 4.861800 3.484094 8.221106 40 H 5.505169 7.690826 2.492032 5.632002 6.768466 41 H 3.954507 4.918842 4.919462 10.749418 4.542466 42 H 6.461873 5.754192 8.247112 14.916530 6.338723 43 H 6.035447 5.191747 7.413521 14.629843 6.057311 44 H 3.283754 3.899733 3.763646 10.633788 4.107080 45 H 2.618413 4.195357 2.695680 8.930914 3.814470 46 H 5.622658 7.074704 2.924627 9.531931 6.711134 47 H 6.651964 7.841418 3.442835 10.486312 7.718240 48 H 5.879928 6.795551 4.132807 11.228143 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503811 1.499647 2.477763 17 C 7.054192 4.644492 4.772231 3.903890 4.682949 18 C 6.703038 4.263517 4.238402 3.656515 4.326017 19 C 10.730373 8.835974 8.881196 8.881430 9.192106 20 C 7.544417 5.242688 5.249833 4.912716 5.438186 21 C 8.531309 6.309959 6.508865 6.131030 6.725138 22 C 9.485415 7.381120 7.567844 7.321307 7.829416 23 C 9.563986 7.548637 7.585053 7.508319 7.869305 24 C 8.698370 6.686813 6.541430 6.558242 6.809025 25 C 7.652574 5.486646 5.287240 5.200078 5.508830 26 C 3.289617 2.527682 1.516853 2.516190 3.004269 27 C 4.022647 3.635847 2.525830 3.555055 3.567994 28 C 4.603163 4.771013 3.793503 4.696194 4.572109 29 C 4.614861 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702335 4.709072 5.898125 34 H 4.704611 2.636450 1.919521 2.479561 3.009411 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918810 5.584691 5.821974 4.936895 5.688626 37 H 8.707532 6.489447 6.815459 6.306809 7.009147 38 H 10.311719 8.253887 8.534800 8.253647 8.805296 39 H 9.001776 7.131064 6.870055 7.025359 7.144808 40 H 7.110100 4.979949 4.552464 4.566403 4.737531 41 H 4.531183 3.894718 2.722396 3.780377 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037391 43 H 4.437421 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183628 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258275 6.734838 27 C 4.828128 7.187928 6.530310 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739321 29 C 6.522917 8.911638 8.507864 12.898899 9.517923 30 C 5.829157 8.135068 7.910536 12.682329 9.047119 31 C 4.500092 6.782011 6.560214 11.426458 7.714713 32 H 7.059181 8.501264 7.732625 10.104572 8.038572 33 H 5.474149 7.182670 7.017649 11.440448 8.010799 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144395 41 H 4.847977 7.102669 6.268740 9.801497 6.920576 42 H 7.580111 9.971400 9.579872 13.921218 10.586377 43 H 6.474586 8.684624 8.601608 13.555104 9.809004 44 H 3.044623 4.662545 4.599609 9.535447 5.744036 45 H 2.631741 3.929809 3.455185 7.854363 4.314530 46 H 2.745160 4.782416 4.140490 8.473116 5.014405 47 H 2.699096 4.526521 4.395805 9.382197 5.560863 48 H 3.427877 5.713625 5.374978 10.150546 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053883 8.999618 7.885111 6.674508 27 C 8.706670 9.619014 9.369451 8.139133 7.046843 28 C 10.083657 11.000499 10.733000 9.484338 8.412934 29 C 10.820402 11.833999 11.694285 10.505180 9.356480 30 C 10.279618 11.387072 11.407705 10.316571 9.085732 31 C 8.923628 10.050469 10.126521 9.085026 7.826044 32 H 8.965781 9.529468 9.243815 8.345804 7.704985 33 H 8.978208 10.028553 10.214768 9.380442 8.252685 34 H 5.149288 6.027662 5.844189 4.703442 3.517957 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286457 9.087139 8.705443 7.418705 6.423841 42 H 11.894963 12.899899 12.734420 11.525906 10.396921 43 H 10.990485 12.148150 12.253551 11.212379 9.951704 44 H 6.707953 7.877702 8.206677 7.445568 6.197736 45 H 5.310450 6.355981 6.568150 5.796730 4.630959 46 H 6.362746 7.338472 7.212623 6.061705 4.841999 47 H 6.749231 7.894675 8.044717 7.085092 5.784515 48 H 7.780707 8.868332 8.852746 7.736717 6.467175 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138756 5.137775 5.713059 6.259839 6.255399 33 H 3.393766 4.307306 4.736934 4.448323 3.557868 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256608 9.528866 9.938505 9.113503 37 H 8.326224 9.154245 10.513601 11.135732 10.472748 38 H 10.034499 10.646460 12.028853 12.830291 12.335225 39 H 8.101125 8.172888 9.469780 10.584759 10.536195 40 H 5.845712 6.097762 7.445964 8.444790 8.270253 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716640 5.485268 5.324355 47 H 3.995959 4.611082 5.522628 5.913002 5.448145 48 H 2.664147 3.038888 3.795302 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717762 0.000000 33 H 2.931936 4.152748 0.000000 34 H 4.416209 5.388158 5.246161 0.000000 35 H 2.804243 7.004627 4.399274 3.488797 0.000000 36 H 7.763642 9.348669 8.016750 5.250611 5.199770 37 H 9.098671 9.414570 9.050755 5.696830 6.828814 38 H 10.984075 10.350765 10.832923 7.057666 8.936625 39 H 9.377407 8.350111 9.752938 4.963978 8.038074 40 H 7.067322 7.169770 7.724764 2.691112 5.585018 41 H 3.358320 5.064702 5.006580 3.154339 4.414026 42 H 3.376735 6.943437 5.222090 6.904325 5.947149 43 H 2.129379 6.934129 3.784986 6.532446 4.530450 44 H 2.971936 5.153366 2.541340 3.533713 2.451206 45 H 4.131001 4.682232 3.705234 2.395416 3.255553 46 H 4.353280 7.438488 6.391898 2.552954 3.054030 47 H 4.500953 8.579712 6.691629 3.837349 2.508585 48 H 3.199576 7.595336 5.774866 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263648 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844808 10.138283 7.348488 5.422763 42 H 10.993710 12.213737 13.900965 11.566774 9.466308 43 H 9.610299 11.099049 13.062625 11.485757 9.182470 44 H 5.522560 6.719415 8.685124 7.983186 5.777255 45 H 4.826432 5.503051 7.206553 6.318553 4.272315 46 H 5.800037 6.802179 8.358538 6.287288 3.970787 47 H 5.429697 6.936661 8.818353 7.499699 5.133024 48 H 6.718216 8.072420 9.857029 7.990495 5.625093 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371533 6.436935 6.187934 4.651631 4.331886 47 H 4.720234 6.816445 6.074745 4.766734 4.906387 48 H 3.315815 5.104016 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469975609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071455367 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000004 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2026. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2026. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2681 2541. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000051 0.000005690 0.000002217 2 9 0.000002893 0.000004290 0.000002022 3 9 -0.000002758 -0.000002419 -0.000001254 4 8 -0.000001048 -0.000001344 -0.000000673 5 7 0.000004761 -0.000001298 0.000000160 6 7 0.000004549 -0.000003699 -0.000000950 7 7 0.000007474 -0.000003017 -0.000000285 8 7 -0.000001467 0.000001283 0.000000332 9 7 -0.000003601 -0.000007472 -0.000003286 10 6 0.000006219 -0.000004729 -0.000001039 11 6 0.000006430 -0.000001017 0.000000423 12 6 0.000003173 0.000000625 0.000000619 13 6 0.000000224 0.000000757 0.000000366 14 6 -0.000001122 0.000003196 0.000001054 15 6 -0.000004049 0.000003375 0.000000805 16 6 -0.000000823 0.000003139 0.000001165 17 6 -0.000000272 0.000004009 0.000001535 18 6 -0.000001074 0.000001744 0.000000440 19 6 -0.000003372 -0.000005798 -0.000002817 20 6 -0.000001633 -0.000000245 -0.000000312 21 6 -0.000000877 -0.000000055 -0.000000076 22 6 -0.000001306 -0.000001939 -0.000000914 23 6 -0.000002596 -0.000004031 -0.000001817 24 6 -0.000003441 -0.000004213 -0.000001932 25 6 -0.000002889 -0.000002356 -0.000001267 26 6 0.000000162 0.000000837 0.000000382 27 6 -0.000001247 -0.000000872 -0.000000506 28 6 -0.000001355 -0.000000726 -0.000000485 29 6 -0.000000065 0.000001014 0.000000407 30 6 0.000001375 0.000002746 0.000001208 31 6 0.000001410 0.000002667 0.000001166 32 1 0.000006587 -0.000006700 -0.000001788 33 1 0.000006830 0.000000914 0.000001168 34 1 -0.000001337 -0.000001188 -0.000000605 35 1 -0.000000125 0.000004772 0.000001816 36 1 0.000000110 0.000004856 0.000001884 37 1 0.000000142 0.000001546 0.000000620 38 1 -0.000000807 -0.000001716 -0.000000773 39 1 -0.000004449 -0.000005811 -0.000002799 40 1 -0.000003512 -0.000002503 -0.000001403 41 1 -0.000002297 -0.000002274 -0.000001150 42 1 -0.000000187 0.000001053 0.000000390 43 1 0.000002430 0.000004158 0.000001906 44 1 0.000004067 0.000002349 0.000001401 45 1 0.000003122 0.000000069 0.000000406 46 1 -0.000005052 0.000001771 0.000000069 47 1 -0.000005004 0.000005047 0.000001341 48 1 -0.000004246 0.000003512 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002795 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 0.000000037 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= 2.82D-11 DEPred=-1.25D-12 R=-2.26D+01 Trust test=-2.26D+01 RLast= 2.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-3.52586758D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003691 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -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 0.000225 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.734588D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103176 6.706958 2 9 0 -1.697965 11.030863 3.033324 3 9 0 2.321132 9.169673 -0.074246 4 8 0 1.177306 8.315297 4.492335 5 7 0 1.079657 11.286660 4.980767 6 7 0 2.365460 11.070304 5.325495 7 7 0 2.158594 13.025047 4.211875 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577047 4.015032 12.028605 10 6 0 2.968320 12.140071 4.844103 11 6 0 0.977270 12.448355 4.315572 12 6 0 0.046923 10.313799 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258132 8.319263 4.395883 15 6 0 -1.262514 7.089589 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170531 7.374850 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820728 4.525171 11.313081 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209380 6.270717 10.078591 22 6 0 0.686355 5.659817 10.934073 23 6 0 1.889806 5.153213 10.432565 24 6 0 2.181374 5.264870 9.070393 25 6 0 1.275712 5.875512 8.223223 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995007 28 6 0 1.317696 9.627938 0.693627 29 6 0 0.424059 10.533392 0.153382 30 6 0 -0.604301 11.000364 0.960186 31 6 0 -0.697942 10.542415 2.259045 32 1 0 4.029016 12.289418 4.960265 33 1 0 0.037505 12.824267 3.946813 34 1 0 0.991856 7.854062 5.328286 35 1 0 -2.085135 8.975088 4.125315 36 1 0 -2.727363 7.232215 8.982015 37 1 0 -1.127594 6.672484 10.482508 38 1 0 0.464471 5.577903 11.988008 39 1 0 3.110688 4.872353 8.683994 40 1 0 1.494914 5.956729 7.169184 41 1 0 1.937666 8.464713 2.381694 42 1 0 0.534547 10.864833 -0.868151 43 1 0 -1.328843 11.713586 0.596343 44 1 0 -0.907544 10.831521 5.209450 45 1 0 0.199149 9.921032 6.243299 46 1 0 -0.412093 6.452175 3.721656 47 1 0 -2.178044 6.518126 3.627610 48 1 0 -1.197686 7.387418 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382620 3.401933 5.619257 3.012822 0.000000 6 N 6.201987 4.665514 5.724645 3.113829 1.348680 7 N 7.487713 4.498756 5.767249 4.819059 2.185702 8 N 2.551101 5.225475 7.390729 2.793670 4.523552 9 N 9.328374 12.568322 13.214638 9.002578 10.430031 10 C 7.364397 5.126741 5.782065 4.237968 2.077026 11 C 6.297033 3.287906 5.641473 4.141669 1.342573 12 C 3.966855 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789333 2.437351 3.822668 15 C 3.752965 3.991135 5.463734 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955947 4.301186 17 C 1.711870 6.243470 9.474306 4.990844 5.951763 18 C 2.538386 6.275024 8.760670 4.097475 5.467124 19 C 8.171589 11.458490 12.308217 7.974237 9.425882 20 C 3.975443 7.546958 9.488469 4.771024 6.242611 21 C 4.688198 8.631956 10.857603 6.108147 7.266987 22 C 6.059623 9.846570 11.669390 6.984883 8.201091 23 C 6.749036 10.107800 11.256601 6.767034 8.246066 24 C 6.283988 9.205550 9.944418 5.592126 7.362118 25 C 4.971897 7.896547 8.988459 4.458897 6.311298 26 C 5.204114 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602998 29 C 7.740924 3.611721 2.347430 4.930907 4.929591 30 C 6.833829 2.344127 3.602726 4.781191 4.368381 31 C 5.531210 1.355778 4.055056 3.669358 3.334895 32 H 8.283883 6.172145 6.164088 4.913740 3.115231 33 H 6.208965 2.657557 5.894058 4.682686 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451261 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132763 10.547839 6.047870 6.851416 37 H 4.410473 8.649343 11.383089 6.625222 7.512106 38 H 6.753044 10.705012 12.721870 8.011652 9.059238 39 H 7.106786 9.642638 9.787601 5.758631 7.679994 40 H 4.915174 7.283314 7.966990 3.581793 5.776658 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889391 43 H 7.269893 2.557584 4.499277 5.745250 5.020588 44 H 3.696837 2.323795 6.411204 3.345480 2.051442 45 H 3.624964 3.890335 6.706618 2.569250 2.057722 46 H 4.223790 4.805377 5.409639 2.567364 5.213724 47 H 3.538324 4.576948 6.401330 3.903326 5.931490 48 H 4.648425 3.724848 4.678740 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688055 0.000000 9 N 9.806962 12.012230 7.606818 0.000000 10 C 1.318931 1.355931 6.152065 10.862960 0.000000 11 C 2.201372 1.318656 5.760542 11.720523 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198324 4.419680 2.953894 9.960675 4.224033 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133095 10.287454 6.726723 16 C 4.971775 6.463468 1.301534 8.865647 6.189102 17 C 6.463473 8.097460 2.300813 7.744384 7.715978 18 C 5.740837 7.617399 1.376349 6.843739 7.045111 19 C 8.882411 11.095650 6.465062 1.159412 9.992806 20 C 6.220463 8.289005 2.455742 5.377784 7.515794 21 C 7.228953 9.254547 3.729603 4.819513 8.482156 22 C 7.971757 10.079784 4.867798 3.501345 9.180893 23 C 7.830733 10.036682 5.070827 2.586423 9.011675 24 C 6.910949 9.155658 4.228669 3.501574 8.108589 25 C 6.047334 8.245378 2.849237 4.820629 7.316289 26 C 3.621369 4.165714 4.409968 11.310401 4.258619 27 C 4.000783 4.543349 5.167453 11.524440 4.470028 28 C 4.963107 4.962412 6.510140 12.848779 5.124629 29 C 5.550501 5.068365 7.178637 13.908677 5.572930 30 C 5.280179 4.722967 6.658393 13.740031 5.398830 31 C 4.366487 4.258733 5.336325 12.503062 4.761985 32 H 2.094528 2.144695 6.882986 10.891794 1.077439 33 H 3.224364 2.146996 6.088922 12.467813 3.140531 34 H 3.497286 5.417263 1.961385 8.143442 4.744546 35 H 5.063414 5.866763 3.314893 10.914415 6.005929 36 H 7.351049 8.954536 3.340553 7.705684 8.581968 37 H 7.624765 9.511831 4.075894 5.620153 8.857914 38 H 8.841341 10.899461 5.825720 3.483151 10.018318 39 H 7.088687 9.347339 4.861799 3.484095 8.220995 40 H 5.505061 7.690727 2.492030 5.632001 6.768357 41 H 3.954500 4.918843 4.919463 10.749425 4.542462 42 H 6.461866 5.754192 8.247112 14.916532 6.338717 43 H 6.035442 5.191746 7.413519 14.629836 6.057306 44 H 3.283755 3.899733 3.763638 10.633766 4.107080 45 H 2.618415 4.195357 2.695668 8.930890 3.814472 46 H 5.622652 7.074701 2.924645 9.531963 6.711128 47 H 6.651960 7.841418 3.442847 10.486338 7.718238 48 H 5.879924 6.795551 4.132818 11.228169 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054220 4.644517 4.772241 3.903889 4.682938 18 C 6.703044 4.263522 4.238406 3.656516 4.326020 19 C 10.730345 8.835956 8.881192 8.881434 9.192128 20 C 7.544411 5.242684 5.249833 4.912718 5.438197 21 C 8.531338 6.309982 6.508880 6.131035 6.725140 22 C 9.485432 7.381134 7.567855 7.321312 7.829423 23 C 9.563964 7.548622 7.585050 7.508323 7.869325 24 C 8.698313 6.686772 6.541412 6.558244 6.809055 25 C 7.652520 5.486604 5.287220 5.200079 5.508858 26 C 3.289619 2.527682 1.516853 2.516189 3.004267 27 C 4.022649 3.635847 2.525830 3.555054 3.567991 28 C 4.603165 4.771013 3.793503 4.696192 4.572105 29 C 4.614863 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702339 4.709076 5.898128 34 H 4.704607 2.636446 1.919520 2.479564 3.009419 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918845 5.584719 5.821986 4.936894 5.688613 37 H 8.707597 6.489497 6.815488 6.306816 7.009139 38 H 10.311758 8.253915 8.534819 8.253653 8.805297 39 H 9.001688 7.131002 6.870024 7.025360 7.144847 40 H 7.110012 4.979879 4.552425 4.566403 4.737573 41 H 4.531186 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037386 43 H 4.437421 5.042185 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530313 10.534415 7.363125 28 C 6.071582 8.466924 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517925 30 C 5.829158 8.135075 7.910538 12.682325 9.047120 31 C 4.500094 6.782019 6.560216 11.426453 7.714713 32 H 7.059185 8.501297 7.732634 10.104541 8.038570 33 H 5.474155 7.182696 7.017654 11.440421 8.010793 34 H 2.470420 4.214248 3.203601 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155807 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579875 13.921220 10.586379 43 H 6.474588 8.684632 8.601610 13.555099 9.809004 44 H 3.044629 4.662570 4.599614 9.535428 5.744031 45 H 2.631746 3.929838 3.455192 7.854341 4.314525 46 H 2.745162 4.782409 4.140498 8.473146 5.014422 47 H 2.699093 4.526500 4.395804 9.382220 5.560871 48 H 3.427876 5.713615 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015550 9.053895 8.999617 7.885097 6.674493 27 C 8.706686 9.619029 9.369455 8.139123 7.046832 28 C 10.083672 11.000514 10.733004 9.484330 8.412924 29 C 10.820417 11.834011 11.694286 10.505169 9.356468 30 C 10.279632 11.387083 11.407703 10.316556 9.085718 31 C 8.923642 10.050479 10.126517 9.085010 7.826028 32 H 8.965825 9.529499 9.243792 8.345730 7.704918 33 H 8.978233 10.028567 10.214747 9.380391 8.252638 34 H 5.149305 6.027676 5.844190 4.703428 3.517939 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705449 7.418699 6.423831 42 H 11.894978 12.899912 12.734422 11.525897 10.396910 43 H 10.990497 12.148160 12.253548 11.212363 9.951688 44 H 6.707973 7.877712 8.206661 7.445529 6.197699 45 H 5.310476 6.355995 6.568132 5.796682 4.630909 46 H 6.362754 7.338485 7.212651 6.061745 4.842038 47 H 6.749222 7.894674 8.044737 7.085130 5.784552 48 H 7.780711 8.868342 8.852768 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138750 5.137767 5.713050 6.259830 6.255392 33 H 3.393773 4.307313 4.736942 4.448331 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256613 9.528871 9.938511 9.113511 37 H 8.326252 9.154272 10.513627 11.135757 10.472774 38 H 10.034519 10.646482 12.028875 12.830311 12.335243 39 H 8.101099 8.172868 9.469761 10.584738 10.536170 40 H 5.845680 6.097735 7.445941 8.444766 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360041 3.611739 4.716631 5.485259 5.324348 47 H 3.995958 4.611080 5.522625 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416208 5.388150 5.246159 0.000000 35 H 2.804244 7.004625 4.399277 3.488798 0.000000 36 H 7.763652 9.348713 8.016782 5.250621 5.199769 37 H 9.098698 9.414656 9.050812 5.696858 6.828819 38 H 10.984093 10.350825 10.832955 7.057686 8.936627 39 H 9.377379 8.349990 9.752860 4.963951 8.038070 40 H 7.067291 7.169655 7.724688 2.691068 5.585015 41 H 3.358320 5.064695 5.006587 3.154340 4.414026 42 H 3.376735 6.943428 5.222098 6.904326 5.947149 43 H 2.129379 6.934123 3.784992 6.532446 4.530451 44 H 2.971936 5.153367 2.541339 3.533710 2.451206 45 H 4.131001 4.682233 3.705233 2.395411 3.255552 46 H 4.353275 7.438481 6.391899 2.552963 3.054030 47 H 4.500953 8.579708 6.691634 3.837355 2.508586 48 H 3.199572 7.595332 5.774869 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844834 10.138306 7.348471 5.422737 42 H 10.993714 12.213761 13.900985 11.566754 9.466285 43 H 9.610308 11.099074 13.062641 11.485730 9.182442 44 H 5.522589 6.719461 8.685148 7.983128 5.777194 45 H 4.826466 5.503109 7.206584 6.318482 4.272233 46 H 5.800027 6.802175 8.358546 6.287338 3.970843 47 H 5.429671 6.936634 8.818343 7.499752 5.133083 48 H 6.718202 8.072415 9.857033 7.990534 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371524 6.436926 6.187928 4.651631 4.331889 47 H 4.720231 6.816443 6.074745 4.766736 4.906388 48 H 3.315817 5.104012 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468145914 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069625722 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000176 0.000005679 0.000002214 2 9 0.000002896 0.000004323 0.000001999 3 9 -0.000002751 -0.000002408 -0.000001272 4 8 -0.000001135 -0.000001321 -0.000000569 5 7 0.000004805 -0.000001329 -0.000000036 6 7 0.000004628 -0.000003652 -0.000000729 7 7 0.000007391 -0.000003163 -0.000000339 8 7 -0.000001444 0.000001288 0.000000273 9 7 -0.000003683 -0.000007438 -0.000003351 10 6 0.000006204 -0.000004771 -0.000001102 11 6 0.000006422 -0.000000748 0.000000541 12 6 0.000003135 0.000000510 0.000000569 13 6 0.000000351 0.000000807 0.000000321 14 6 -0.000001175 0.000003130 0.000001128 15 6 -0.000004029 0.000003423 0.000000846 16 6 -0.000000956 0.000003157 0.000001058 17 6 -0.000000311 0.000004079 0.000001567 18 6 -0.000001130 0.000001662 0.000000503 19 6 -0.000003126 -0.000005946 -0.000002605 20 6 -0.000001617 -0.000000253 -0.000000221 21 6 -0.000000889 -0.000000021 -0.000000124 22 6 -0.000001404 -0.000001846 -0.000000910 23 6 -0.000002696 -0.000003980 -0.000001846 24 6 -0.000003469 -0.000004218 -0.000002106 25 6 -0.000002877 -0.000002380 -0.000001281 26 6 0.000000158 0.000000859 0.000000320 27 6 -0.000001255 -0.000000860 -0.000000496 28 6 -0.000001337 -0.000000780 -0.000000422 29 6 -0.000000079 0.000001058 0.000000367 30 6 0.000001362 0.000002745 0.000001216 31 6 0.000001441 0.000002599 0.000001192 32 1 0.000006579 -0.000006692 -0.000001779 33 1 0.000006829 0.000000861 0.000001170 34 1 -0.000001327 -0.000001156 -0.000000665 35 1 -0.000000109 0.000004753 0.000001826 36 1 0.000000144 0.000004841 0.000001899 37 1 0.000000173 0.000001596 0.000000620 38 1 -0.000000787 -0.000001700 -0.000000736 39 1 -0.000004432 -0.000005858 -0.000002800 40 1 -0.000003530 -0.000002532 -0.000001401 41 1 -0.000002307 -0.000002244 -0.000001156 42 1 -0.000000181 0.000001055 0.000000378 43 1 0.000002414 0.000004163 0.000001903 44 1 0.000004076 0.000002340 0.000001405 45 1 0.000003155 0.000000074 0.000000415 46 1 -0.000005066 0.000001760 0.000000059 47 1 -0.000005003 0.000005041 0.000001331 48 1 -0.000004233 0.000003492 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007438 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000128 RMS 0.000000031 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= -3.23D-11 DEPred=-1.73D-11 R= 1.86D+00 Trust test= 1.86D+00 RLast= 9.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.28882709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002796 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 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R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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=-1.037927D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103200 6.706964 2 9 0 -1.697971 11.030853 3.033315 3 9 0 2.321149 9.169683 -0.074237 4 8 0 1.177311 8.315306 4.492342 5 7 0 1.079641 11.286669 4.980769 6 7 0 2.365444 11.070325 5.325505 7 7 0 2.158569 13.025063 4.211878 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577037 4.015000 12.028594 10 6 0 2.968298 12.140095 4.844113 11 6 0 0.977249 12.448362 4.315572 12 6 0 0.046913 10.313801 5.240856 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258127 8.319257 4.395880 15 6 0 -1.262498 7.089580 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820721 4.525146 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209357 6.270755 10.078597 22 6 0 0.686375 5.659847 10.934076 23 6 0 1.889802 5.153197 10.432558 24 6 0 2.181349 5.264816 9.070379 25 6 0 1.275690 5.875466 8.223212 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317707 9.627943 0.693631 29 6 0 0.424067 10.533390 0.153382 30 6 0 -0.604299 11.000357 0.960181 31 6 0 -0.697942 10.542409 2.259041 32 1 0 4.028993 12.289450 4.960280 33 1 0 0.037482 12.824265 3.946806 34 1 0 0.991858 7.854066 5.328290 35 1 0 -2.085133 8.975076 4.125307 36 1 0 -2.727348 7.232251 8.982027 37 1 0 -1.127552 6.672560 10.482521 38 1 0 0.464508 5.577964 11.988018 39 1 0 3.110646 4.872262 8.683972 40 1 0 1.494876 5.956653 7.169167 41 1 0 1.937678 8.464724 2.381702 42 1 0 0.534557 10.864831 -0.868151 43 1 0 -1.328844 11.713574 0.596335 44 1 0 -0.907558 10.831517 5.209446 45 1 0 0.199139 9.921036 6.243299 46 1 0 -0.412076 6.452170 3.721667 47 1 0 -2.178027 6.518113 3.627607 48 1 0 -1.197662 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784556 0.000000 5 N 5.382593 3.401933 5.619258 3.012822 0.000000 6 N 6.201962 4.665515 5.724650 3.113832 1.348680 7 N 7.487684 4.498754 5.767249 4.819060 2.185702 8 N 2.551101 5.225479 7.390729 2.793672 4.523560 9 N 9.328373 12.568331 13.214634 9.002578 10.430053 10 C 7.364369 5.126741 5.782068 4.237970 2.077026 11 C 6.297004 3.287904 5.641474 4.141670 1.342573 12 C 3.966830 2.903793 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752980 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990838 5.951741 18 C 2.538386 6.275023 8.760668 4.097472 5.467119 19 C 8.171588 11.458497 12.308213 7.974237 9.425901 20 C 3.975442 7.546959 9.488467 4.771022 6.242614 21 C 4.688198 8.631946 10.857591 6.108132 7.266963 22 C 6.059624 9.846564 11.669379 6.984871 8.201076 23 C 6.749035 10.107806 11.256597 6.767034 8.246080 24 C 6.283986 9.205566 9.944423 5.592138 7.362159 25 C 4.971895 7.896562 8.988465 4.458911 6.311338 26 C 5.204107 2.363733 3.615437 2.349630 2.869892 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929592 30 C 6.833822 2.344127 3.602726 4.781191 4.368381 31 C 5.531201 1.355778 4.055056 3.669359 3.334896 32 H 8.283856 6.172145 6.164093 4.913743 3.115231 33 H 6.208936 2.657553 5.894055 4.682684 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451266 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132753 10.547838 6.047862 6.851390 37 H 4.410474 8.649321 11.383071 6.625198 7.512055 38 H 6.753045 10.704999 12.721854 8.011635 9.059207 39 H 7.106784 9.642663 9.787613 5.758654 7.680059 40 H 4.915171 7.283340 7.967006 3.581827 5.776727 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889392 43 H 7.269885 2.557583 4.499277 5.745251 5.020588 44 H 3.696807 2.323797 6.411205 3.345479 2.051443 45 H 3.624937 3.890336 6.706618 2.569248 2.057722 46 H 4.223802 4.805381 5.409648 2.567366 5.213726 47 H 3.538349 4.576948 6.401332 3.903327 5.931490 48 H 4.648440 3.724852 4.678739 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688063 0.000000 9 N 9.806986 12.012257 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862988 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289163 9.910099 3.468032 13 C 3.198326 4.419679 2.953897 9.960679 4.224034 14 C 4.643581 5.818271 2.463264 10.008185 5.715102 15 C 5.691050 6.889047 3.133086 10.287438 6.726725 16 C 4.971773 6.463464 1.301534 8.865646 6.189099 17 C 6.463450 8.097436 2.300813 7.744383 7.715954 18 C 5.740831 7.617394 1.376349 6.843739 7.045105 19 C 8.882432 11.095674 6.465061 1.159412 9.992830 20 C 6.220466 8.289009 2.455742 5.377784 7.515797 21 C 7.228925 9.254520 3.729601 4.819513 8.482126 22 C 7.971738 10.079767 4.867796 3.501345 9.180873 23 C 7.830749 10.036701 5.070826 2.586423 9.011693 24 C 6.910999 9.155708 4.228669 3.501574 8.108642 25 C 6.047382 8.245423 2.849238 4.820629 7.316338 26 C 3.621372 4.165714 4.409970 11.310404 4.258621 27 C 4.000787 4.543349 5.167453 11.524439 4.470030 28 C 4.963111 4.962412 6.510140 12.848778 5.124632 29 C 5.550505 5.068365 7.178638 13.908677 5.572932 30 C 5.280182 4.722966 6.658394 13.740034 5.398831 31 C 4.366490 4.258732 5.336327 12.503067 4.761986 32 H 2.094528 2.144695 6.882994 10.891824 1.077439 33 H 3.224364 2.146997 6.088927 12.467835 3.140531 34 H 3.497294 5.417268 1.961385 8.143443 4.744553 35 H 5.063416 5.866762 3.314894 10.914416 6.005930 36 H 7.351020 8.954506 3.340553 7.705682 8.581938 37 H 7.624708 9.511774 4.075890 5.620153 8.857854 38 H 8.841304 10.899425 5.825717 3.483151 10.018279 39 H 7.088766 9.347418 4.861800 3.484095 8.221081 40 H 5.505144 7.690803 2.492032 5.632002 6.768441 41 H 3.954505 4.918844 4.919463 10.749422 4.542465 42 H 6.461869 5.754191 8.247112 14.916532 6.338719 43 H 6.035444 5.191744 7.413520 14.629841 6.057307 44 H 3.283754 3.899733 3.763643 10.633780 4.107080 45 H 2.618413 4.195357 2.695677 8.930907 3.814471 46 H 5.622657 7.074704 2.924631 9.531939 6.711133 47 H 6.651963 7.841417 3.442839 10.486320 7.718239 48 H 5.879926 6.795551 4.132809 11.228150 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054198 4.644498 4.772233 3.903890 4.682946 18 C 6.703038 4.263517 4.238403 3.656515 4.326018 19 C 10.730366 8.835969 8.881195 8.881431 9.192112 20 C 7.544415 5.242686 5.249833 4.912717 5.438189 21 C 8.531314 6.309963 6.508868 6.131032 6.725139 22 C 9.485418 7.381122 7.567846 7.321309 7.829419 23 C 9.563980 7.548632 7.585052 7.508320 7.869311 24 C 8.698356 6.686802 6.541426 6.558243 6.809033 25 C 7.652561 5.486635 5.287235 5.200078 5.508837 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022649 3.635847 2.525830 3.555055 3.567993 28 C 4.603165 4.771013 3.793503 4.696193 4.572108 29 C 4.614862 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118996 6.635859 7.563649 33 H 1.077243 2.824373 3.702337 4.709073 5.898126 34 H 4.704611 2.636449 1.919521 2.479562 3.009412 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918817 5.584697 5.821977 4.936895 5.688623 37 H 8.707545 6.489458 6.815466 6.306810 7.009145 38 H 10.311727 8.253892 8.534804 8.253649 8.805297 39 H 9.001755 7.131048 6.870048 7.025360 7.144818 40 H 7.110079 4.979932 4.552455 4.566404 4.737541 41 H 4.531186 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115856 6.037390 43 H 4.437420 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183629 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530312 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911639 8.507865 12.898900 9.517924 30 C 5.829157 8.135069 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059183 8.501274 7.732629 10.104567 8.038573 33 H 5.474150 7.182674 7.017649 11.440440 8.010796 34 H 2.470419 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801500 6.920578 42 H 7.580111 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601608 13.555103 9.809004 44 H 3.044623 4.662549 4.599608 9.535440 5.744032 45 H 2.631743 3.929816 3.455186 7.854356 4.314528 46 H 2.745160 4.782414 4.140491 8.473124 5.014409 47 H 2.699096 4.526517 4.395806 9.382204 5.560866 48 H 3.427877 5.713623 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885109 6.674505 27 C 8.706674 9.619018 9.369453 8.139132 7.046842 28 C 10.083661 11.000504 10.733002 9.484338 8.412932 29 C 10.820406 11.834002 11.694286 10.505178 9.356478 30 C 10.279621 11.387074 11.407705 10.316568 9.085729 31 C 8.923631 10.050472 10.126520 9.085023 7.826041 32 H 8.965794 9.529478 9.243812 8.345788 7.704971 33 H 8.978212 10.028554 10.214762 9.380429 8.252673 34 H 5.149292 6.027666 5.844190 4.703439 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286462 9.087144 8.705445 7.418705 6.423840 42 H 11.894967 12.899902 12.734421 11.525905 10.396919 43 H 10.990487 12.148152 12.253550 11.212375 9.951701 44 H 6.707955 7.877702 8.206670 7.445557 6.197725 45 H 5.310455 6.355983 6.568144 5.796717 4.630945 46 H 6.362748 7.338475 7.212630 6.061715 4.842009 47 H 6.749231 7.894676 8.044724 7.085103 5.784526 48 H 7.780708 8.868335 8.852752 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137771 5.713054 6.259833 6.255393 33 H 3.393769 4.307311 4.736939 4.448327 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528868 9.938507 9.113505 37 H 8.326231 9.154252 10.513607 11.135737 10.472754 38 H 10.034504 10.646466 12.028859 12.830296 12.335229 39 H 8.101120 8.172885 9.469777 10.584756 10.536190 40 H 5.845705 6.097756 7.445960 8.444785 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360046 3.611747 4.716639 5.485267 5.324355 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388157 5.246161 0.000000 35 H 2.804243 7.004626 4.399274 3.488797 0.000000 36 H 7.763644 9.348681 8.016755 5.250614 5.199770 37 H 9.098677 9.414592 9.050765 5.696837 6.828815 38 H 10.984079 10.350782 10.832928 7.057671 8.936625 39 H 9.377401 8.350084 9.752919 4.963972 8.038073 40 H 7.067315 7.169744 7.724746 2.691102 5.585018 41 H 3.358320 5.064700 5.006584 3.154339 4.414026 42 H 3.376735 6.943431 5.222095 6.904326 5.947148 43 H 2.129379 6.934123 3.784988 6.532446 4.530451 44 H 2.971937 5.153366 2.541339 3.533712 2.451206 45 H 4.131001 4.682232 3.705233 2.395414 3.255554 46 H 4.353280 7.438487 6.391900 2.552956 3.054030 47 H 4.500953 8.579710 6.691630 3.837351 2.508585 48 H 3.199576 7.595333 5.774868 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844815 10.138290 7.348486 5.422758 42 H 10.993711 12.213742 13.900970 11.566770 9.466304 43 H 9.610301 11.099054 13.062628 11.485751 9.182464 44 H 5.522565 6.719423 8.685127 7.983170 5.777239 45 H 4.826440 5.503063 7.206559 6.318534 4.272294 46 H 5.800034 6.802178 8.358540 6.287301 3.970801 47 H 5.429692 6.936656 8.818352 7.499714 5.133040 48 H 6.718213 8.072419 9.857030 7.990505 5.625103 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371532 6.436935 6.187934 4.651630 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315814 5.104015 4.705302 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469498425 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070978194 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1903. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000095 0.000005724 0.000002227 2 9 0.000002895 0.000004269 0.000002030 3 9 -0.000002778 -0.000002415 -0.000001236 4 8 -0.000001023 -0.000001339 -0.000000722 5 7 0.000004848 -0.000001338 0.000000272 6 7 0.000004405 -0.000003676 -0.000001077 7 7 0.000007565 -0.000002944 -0.000000259 8 7 -0.000001519 0.000001224 0.000000519 9 7 -0.000003668 -0.000007420 -0.000003356 10 6 0.000006255 -0.000004736 -0.000000994 11 6 0.000006335 -0.000001152 0.000000375 12 6 0.000003214 0.000000734 0.000000633 13 6 0.000000210 0.000000722 0.000000397 14 6 -0.000001115 0.000003219 0.000000970 15 6 -0.000004056 0.000003368 0.000000795 16 6 -0.000000684 0.000003097 0.000001274 17 6 -0.000000201 0.000003970 0.000001526 18 6 -0.000000950 0.000001798 0.000000253 19 6 -0.000003044 -0.000006025 -0.000002489 20 6 -0.000001653 -0.000000241 -0.000000326 21 6 -0.000000904 -0.000000024 -0.000000196 22 6 -0.000001510 -0.000001866 -0.000000829 23 6 -0.000002690 -0.000003961 -0.000001939 24 6 -0.000003407 -0.000004170 -0.000002155 25 6 -0.000003015 -0.000002289 -0.000001274 26 6 0.000000147 0.000000822 0.000000408 27 6 -0.000001234 -0.000000877 -0.000000526 28 6 -0.000001343 -0.000000712 -0.000000514 29 6 -0.000000075 0.000001001 0.000000435 30 6 0.000001400 0.000002738 0.000001187 31 6 0.000001383 0.000002706 0.000001161 32 1 0.000006600 -0.000006694 -0.000001793 33 1 0.000006822 0.000000937 0.000001163 34 1 -0.000001350 -0.000001205 -0.000000581 35 1 -0.000000138 0.000004791 0.000001808 36 1 0.000000098 0.000004856 0.000001870 37 1 0.000000159 0.000001516 0.000000627 38 1 -0.000000792 -0.000001743 -0.000000729 39 1 -0.000004404 -0.000005827 -0.000002779 40 1 -0.000003502 -0.000002505 -0.000001363 41 1 -0.000002293 -0.000002286 -0.000001139 42 1 -0.000000186 0.000001050 0.000000397 43 1 0.000002434 0.000004155 0.000001910 44 1 0.000004052 0.000002356 0.000001400 45 1 0.000003105 0.000000059 0.000000393 46 1 -0.000005041 0.000001770 0.000000076 47 1 -0.000005011 0.000005045 0.000001345 48 1 -0.000004247 0.000003518 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007565 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000063 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= -3.64D-12 DEPred=-1.04D-11 R= 3.51D-01 Trust test= 3.51D-01 RLast= 7.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-8.65093789D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005571 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09445 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13290 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85112 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08210 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79713 0.00000 0.00000 0.00001 0.00001 2.79714 D16 0.75015 0.00000 0.00000 0.00001 0.00001 0.75016 D17 1.70791 0.00000 0.00000 0.00000 0.00000 1.70792 D18 -0.43068 0.00000 0.00000 0.00001 0.00001 -0.43067 D19 -2.47766 -0.00000 0.00000 0.00001 0.00001 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00288 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 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3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-4.006658D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902602 8.103152 6.706951 2 9 0 -1.697958 11.030875 3.033334 3 9 0 2.321114 9.169664 -0.074256 4 8 0 1.177302 8.315288 4.492328 5 7 0 1.079673 11.286650 4.980765 6 7 0 2.365477 11.070284 5.325482 7 7 0 2.158618 13.025033 4.211872 8 7 0 -0.480507 7.326311 6.511779 9 7 0 3.577056 4.015064 12.028620 10 6 0 2.968342 12.140048 4.844090 11 6 0 0.977290 12.448349 4.315575 12 6 0 0.046934 10.313796 5.240858 13 6 0 0.063482 9.133605 4.239503 14 6 0 -1.258137 8.319269 4.395885 15 6 0 -1.262530 7.089598 3.487089 16 6 0 -1.427902 7.895381 5.824325 17 6 0 -2.170542 7.374825 8.072281 18 6 0 -0.877210 7.027833 7.795474 19 6 0 2.820734 4.525196 11.313092 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209403 6.270680 10.078584 22 6 0 0.686335 5.659788 10.934070 23 6 0 1.889809 5.153230 10.432572 24 6 0 2.181398 5.264924 9.070409 25 6 0 1.275733 5.875557 8.223235 26 6 0 0.192750 9.629654 2.811894 27 6 0 1.221318 9.171595 1.995001 28 6 0 1.317684 9.627934 0.693621 29 6 0 0.424051 10.533395 0.153382 30 6 0 -0.604303 11.000372 0.960191 31 6 0 -0.697941 10.542422 2.259050 32 1 0 4.029040 12.289386 4.960246 33 1 0 0.037525 12.824269 3.946824 34 1 0 0.991854 7.854057 5.328282 35 1 0 -2.085137 8.975099 4.125323 36 1 0 -2.727378 7.232179 8.982003 37 1 0 -1.127636 6.672410 10.482494 38 1 0 0.464434 5.577845 11.988000 39 1 0 3.110731 4.872442 8.684017 40 1 0 1.494952 5.956802 7.169202 41 1 0 1.937653 8.464702 2.381684 42 1 0 0.534537 10.864837 -0.868151 43 1 0 -1.328841 11.713600 0.596353 44 1 0 -0.907530 10.831524 5.209455 45 1 0 0.199161 9.921026 6.243299 46 1 0 -0.412111 6.452180 3.721647 47 1 0 -2.178062 6.518138 3.627611 48 1 0 -1.197706 7.387431 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849556 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647060 4.215471 4.784554 0.000000 5 N 5.382647 3.401932 5.619257 3.012822 0.000000 6 N 6.202014 4.665512 5.724640 3.113825 1.348680 7 N 7.487741 4.498754 5.767250 4.819059 2.185702 8 N 2.551101 5.225472 7.390730 2.793669 4.523544 9 N 9.328375 12.568315 13.214647 9.002579 10.430011 10 C 7.364425 5.126739 5.782060 4.237966 2.077026 11 C 6.297060 3.287906 5.641476 4.141671 1.342573 12 C 3.966880 2.903792 5.893332 2.414966 1.442444 13 C 3.993467 2.856072 4.868955 1.405047 2.493535 14 C 2.844644 3.066398 5.789332 2.437350 3.822668 15 C 3.752950 3.991134 5.463731 2.909570 5.033113 16 C 1.731166 4.206410 7.104378 2.955947 4.301190 17 C 1.711870 6.243479 9.474307 4.990851 5.951785 18 C 2.538386 6.275026 8.760672 4.097479 5.467129 19 C 8.171590 11.458483 12.308225 7.974239 9.425865 20 C 3.975443 7.546956 9.488473 4.771027 6.242608 21 C 4.688196 8.631964 10.857615 6.108161 7.267010 22 C 6.059623 9.846576 11.669403 6.984895 8.201105 23 C 6.749037 10.107795 11.256608 6.767036 8.246052 24 C 6.283989 9.205534 9.944416 5.592115 7.362077 25 C 4.971899 7.896532 8.988455 4.458884 6.311258 26 C 5.204121 2.363733 3.615437 2.349629 2.869890 27 C 6.352224 3.613478 2.343369 2.640425 3.661735 28 C 7.503059 4.066521 1.344068 4.021557 4.602998 29 C 7.740928 3.611721 2.347430 4.930907 4.929591 30 C 6.833836 2.344127 3.602726 4.781191 4.368380 31 C 5.531219 1.355778 4.055056 3.669358 3.334894 32 H 8.283911 6.172142 6.164081 4.913737 3.115231 33 H 6.208993 2.657560 5.894065 4.682689 2.125883 34 H 4.138787 4.753319 5.717095 0.972596 3.451257 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132774 10.547841 6.047878 6.851443 37 H 4.410471 8.649363 11.383107 6.625245 7.512154 38 H 6.753042 10.705023 12.721888 8.011670 9.059267 39 H 7.106788 9.642614 9.787592 5.758610 7.679931 40 H 4.915178 7.283289 7.966977 3.581761 5.776591 41 H 6.501286 4.497505 2.583729 2.248394 3.931252 42 H 8.764873 4.498131 2.587613 5.970602 5.889390 43 H 7.269901 2.557584 4.499277 5.745250 5.020587 44 H 3.696866 2.323795 6.411204 3.345481 2.051442 45 H 3.624993 3.890334 6.706618 2.569251 2.057723 46 H 4.223778 4.805375 5.409631 2.567363 5.213723 47 H 3.538299 4.576948 6.401327 3.903325 5.931489 48 H 4.648411 3.724845 4.678737 3.271841 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850182 6.688048 0.000000 9 N 9.806941 12.012204 7.606819 0.000000 10 C 1.318931 1.355931 6.152058 10.862935 0.000000 11 C 2.201372 1.318656 5.760534 11.720500 2.082946 12 C 2.440303 3.587315 3.289149 9.910070 3.468032 13 C 3.198321 4.419680 2.953891 9.960672 4.224031 14 C 4.643577 5.818272 2.463266 10.008192 5.715099 15 C 5.691044 6.889045 3.133104 10.287473 6.726721 16 C 4.971778 6.463471 1.301534 8.865649 6.189105 17 C 6.463497 8.097483 2.300813 7.744384 7.716002 18 C 5.740844 7.617405 1.376349 6.843740 7.045117 19 C 8.882393 11.095628 6.465064 1.159412 9.992785 20 C 6.220462 8.289002 2.455743 5.377785 7.515792 21 C 7.228983 9.254573 3.729605 4.819513 8.482186 22 C 7.971778 10.079801 4.867800 3.501346 9.180914 23 C 7.830719 10.036666 5.070829 2.586424 9.011659 24 C 6.910902 9.155610 4.228669 3.501574 8.108538 25 C 6.047289 8.245334 2.849236 4.820630 7.316242 26 C 3.621364 4.165714 4.409967 11.310401 4.258616 27 C 4.000777 4.543350 5.167452 11.524444 4.470024 28 C 4.963102 4.962412 6.510140 12.848784 5.124625 29 C 5.550496 5.068365 7.178637 13.908679 5.572925 30 C 5.280175 4.722966 6.658392 13.740029 5.398826 31 C 4.366483 4.258732 5.336324 12.503059 4.761982 32 H 2.094528 2.144695 6.882978 10.891768 1.077439 33 H 3.224364 2.146996 6.088916 12.467790 3.140531 34 H 3.497279 5.417259 1.961384 8.143443 4.744541 35 H 5.063412 5.866763 3.314893 10.914416 6.005928 36 H 7.351079 8.954566 3.340553 7.705685 8.582000 37 H 7.624822 9.511887 4.075898 5.620153 8.857974 38 H 8.841379 10.899497 5.825722 3.483152 10.018358 39 H 7.088611 9.347264 4.861798 3.484095 8.220913 40 H 5.504981 7.690653 2.492028 5.632001 6.768276 41 H 3.954495 4.918844 4.919463 10.749432 4.542459 42 H 6.461861 5.754191 8.247111 14.916535 6.338712 43 H 6.035438 5.191744 7.413517 14.629832 6.057302 44 H 3.283755 3.899733 3.763631 10.633750 4.107081 45 H 2.618417 4.195357 2.695659 8.930873 3.814473 46 H 5.622648 7.074699 2.924658 9.531987 6.711124 47 H 6.651958 7.841417 3.442856 10.486358 7.718236 48 H 5.879921 6.795550 4.132826 11.228189 6.761124 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365705 2.892111 2.503814 1.499648 2.477763 17 C 7.054242 4.644535 4.772248 3.903889 4.682930 18 C 6.703048 4.263526 4.238408 3.656517 4.326022 19 C 10.730325 8.835943 8.881190 8.881438 9.192145 20 C 7.544408 5.242681 5.249834 4.912720 5.438204 21 C 8.531360 6.310000 6.508892 6.131039 6.725141 22 C 9.485446 7.381144 7.567864 7.321316 7.829429 23 C 9.563948 7.548611 7.585049 7.508326 7.869340 24 C 8.698270 6.686741 6.541399 6.558246 6.809077 25 C 7.652481 5.486573 5.287206 5.200080 5.508880 26 C 3.289620 2.527682 1.516853 2.516189 3.004265 27 C 4.022651 3.635847 2.525830 3.555052 3.567988 28 C 4.603168 4.771013 3.793503 4.696191 4.572102 29 C 4.614865 5.106158 4.334260 5.072567 5.081131 30 C 3.982044 4.384017 3.832055 4.406791 4.702407 31 C 3.266229 3.081929 2.546905 3.134053 3.707941 32 H 3.123147 4.454084 5.118992 6.635855 7.563643 33 H 1.077243 2.824374 3.702342 4.709078 5.898131 34 H 4.704604 2.636443 1.919519 2.479565 3.009424 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918872 5.584741 5.821995 4.936893 5.688602 37 H 8.707645 6.489535 6.815510 6.306821 7.009132 38 H 10.311786 8.253936 8.534834 8.253657 8.805299 39 H 9.001623 7.130956 6.870003 7.025361 7.144876 40 H 7.109947 4.979826 4.552397 4.566403 4.737604 41 H 4.531189 3.894719 2.722396 3.780374 3.654313 42 H 5.438249 6.153161 5.413612 6.115854 6.037383 43 H 4.437422 5.042185 4.676268 5.095382 5.453635 44 H 2.639260 1.086292 2.183255 2.663879 4.134559 45 H 3.272455 1.087350 2.157229 2.846451 4.213101 46 H 6.183626 4.175021 2.772076 2.157864 1.088362 47 H 6.752550 4.686170 3.498513 2.163464 1.088353 48 H 5.818362 4.236235 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715933 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714140 3.015038 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195471 4.257326 1.427012 2.791363 24 C 5.521178 4.938352 3.753450 2.446544 2.417685 25 C 4.140543 3.761303 2.479089 3.709140 1.398283 26 C 3.835226 6.192017 5.722792 10.258272 6.734840 27 C 4.828127 7.187936 6.530316 10.534419 7.363128 28 C 6.071582 8.466926 7.874922 11.877300 8.739327 29 C 6.522917 8.911646 8.507868 12.898902 9.517926 30 C 5.829159 8.135080 7.910540 12.682324 9.047120 31 C 4.500095 6.782026 6.560218 11.426450 7.714713 32 H 7.059188 8.501323 7.732642 10.104519 8.038568 33 H 5.474160 7.182715 7.017658 11.440401 8.010789 34 H 2.470422 4.214255 3.203605 7.088305 3.802836 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825386 2.718486 2.721969 4.570563 2.155807 38 H 6.851481 5.050256 4.634624 2.667530 3.396654 39 H 6.157530 5.876052 4.619404 2.667717 3.397224 40 H 3.756309 4.032641 2.677028 4.580286 2.144395 41 H 4.847975 7.102675 6.268745 9.801510 6.920584 42 H 7.580111 9.971407 9.579876 13.921223 10.586381 43 H 6.474589 8.684637 8.601612 13.555096 9.809004 44 H 3.044633 4.662589 4.599617 9.535414 5.744027 45 H 2.631751 3.929861 3.455197 7.854325 4.314521 46 H 2.745163 4.782403 4.140503 8.473169 5.014435 47 H 2.699091 4.526485 4.395803 9.382239 5.560878 48 H 3.427876 5.713608 5.374984 10.150589 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015561 9.053905 8.999617 7.885086 6.674481 27 C 8.706698 9.619040 9.369458 8.139117 7.046824 28 C 10.083684 11.000526 10.733009 9.484325 8.412917 29 C 10.820427 11.834021 11.694288 10.505162 9.356460 30 C 10.279642 11.387091 11.407703 10.316546 9.085707 31 C 8.923652 10.050487 10.126515 9.084998 7.826015 32 H 8.965858 9.529524 9.243776 8.345675 7.704869 33 H 8.978251 10.028577 10.214731 9.380353 8.252603 34 H 5.149318 6.027687 5.844191 4.703418 3.517926 35 H 6.802469 8.064203 8.377845 7.511497 6.139666 36 H 2.909840 4.235140 5.267314 5.289044 4.294304 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080278 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286486 9.087169 8.705455 7.418694 6.423825 42 H 11.894988 12.899922 12.734425 11.525890 10.396903 43 H 10.990506 12.148167 12.253546 11.212351 9.951677 44 H 6.707988 7.877720 8.206649 7.445500 6.197670 45 H 5.310496 6.356006 6.568119 5.796645 4.630872 46 H 6.362758 7.338495 7.212672 6.061775 4.842067 47 H 6.749216 7.894673 8.044753 7.085159 5.784580 48 H 7.780714 8.868349 8.852784 7.736771 6.467224 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138746 5.137762 5.713043 6.259824 6.255386 33 H 3.393778 4.307320 4.736950 4.448338 3.557881 34 H 3.181747 3.591563 4.973217 5.854984 5.614912 35 H 2.709669 3.938213 4.876675 4.949810 4.038893 36 H 7.235003 8.256617 9.528874 9.938515 9.113517 37 H 8.326272 9.154291 10.513646 11.135776 10.472793 38 H 10.034534 10.646498 12.028892 12.830327 12.335257 39 H 8.101080 8.172853 9.469749 10.584724 10.536152 40 H 5.845657 6.097715 7.445924 8.444748 8.270205 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360037 3.611733 4.716624 5.485253 5.324343 47 H 3.995957 4.611077 5.522623 5.912998 5.448143 48 H 2.664145 3.038887 3.795297 4.214913 3.949883 31 32 33 34 35 31 C 0.000000 32 H 5.717752 0.000000 33 H 2.931947 4.152748 0.000000 34 H 4.416208 5.388144 5.246158 0.000000 35 H 2.804244 7.004623 4.399279 3.488799 0.000000 36 H 7.763660 9.348746 8.016806 5.250628 5.199768 37 H 9.098718 9.414720 9.050854 5.696879 6.828822 38 H 10.984106 10.350871 10.832978 7.057702 8.936629 39 H 9.377358 8.349900 9.752802 4.963933 8.038068 40 H 7.067269 7.169568 7.724631 2.691036 5.585012 41 H 3.358320 5.064690 5.006593 3.154340 4.414025 42 H 3.376735 6.943421 5.222105 6.904326 5.947149 43 H 2.129379 6.934117 3.784996 6.532446 4.530452 44 H 2.971935 5.153367 2.541338 3.533708 2.451207 45 H 4.131000 4.682235 3.705232 2.395407 3.255552 46 H 4.353271 7.438476 6.391901 2.552970 3.054029 47 H 4.500952 8.579704 6.691637 3.837359 2.508587 48 H 3.199570 7.595328 5.774872 3.652651 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263623 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304020 4.943496 4.291477 0.000000 40 H 4.768743 4.285787 4.942306 2.466017 0.000000 41 H 8.175930 8.844853 10.138324 7.348459 5.422719 42 H 10.993718 12.213780 13.901000 11.566741 9.466269 43 H 9.610315 11.099093 13.062654 11.485711 9.182422 44 H 5.522612 6.719495 8.685165 7.983086 5.777149 45 H 4.826492 5.503151 7.206606 6.318429 4.272171 46 H 5.800018 6.802172 8.358552 6.287377 3.970885 47 H 5.429652 6.936614 8.818335 7.499792 5.133128 48 H 6.718192 8.072411 9.857037 7.990564 5.625161 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371518 6.436919 6.187923 4.651631 4.331891 47 H 4.720228 6.816440 6.074744 4.766737 4.906389 48 H 3.315817 5.104008 4.705292 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6466141144 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067621000 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000010 -0.000021 0.000026 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1660. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2235 2103. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2554. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000366 0.000005646 0.000002176 2 9 0.000002892 0.000004345 0.000001985 3 9 -0.000002717 -0.000002413 -0.000001307 4 8 -0.000001188 -0.000001311 -0.000000504 5 7 0.000004703 -0.000001200 -0.000000205 6 7 0.000004846 -0.000003725 -0.000000545 7 7 0.000007144 -0.000003284 -0.000000361 8 7 -0.000001433 0.000001323 0.000000148 9 7 -0.000003669 -0.000007457 -0.000003329 10 6 0.000006222 -0.000004771 -0.000001135 11 6 0.000006506 -0.000000507 0.000000535 12 6 0.000003031 0.000000348 0.000000556 13 6 0.000000414 0.000000860 0.000000240 14 6 -0.000001193 0.000003102 0.000001228 15 6 -0.000004027 0.000003433 0.000000857 16 6 -0.000001164 0.000003248 0.000000842 17 6 -0.000000314 0.000004106 0.000001581 18 6 -0.000001229 0.000001568 0.000000776 19 6 -0.000003163 -0.000005911 -0.000002658 20 6 -0.000001625 -0.000000242 -0.000000189 21 6 -0.000000823 -0.000000044 -0.000000119 22 6 -0.000001375 -0.000001833 -0.000000937 23 6 -0.000002779 -0.000003939 -0.000001858 24 6 -0.000003472 -0.000004247 -0.000002092 25 6 -0.000002844 -0.000002416 -0.000001228 26 6 0.000000155 0.000000904 0.000000250 27 6 -0.000001318 -0.000000827 -0.000000445 28 6 -0.000001351 -0.000000806 -0.000000354 29 6 -0.000000072 0.000001081 0.000000326 30 6 0.000001331 0.000002748 0.000001258 31 6 0.000001544 0.000002486 0.000001225 32 1 0.000006577 -0.000006694 -0.000001771 33 1 0.000006906 0.000000794 0.000001208 34 1 -0.000001293 -0.000001145 -0.000000695 35 1 -0.000000090 0.000004721 0.000001848 36 1 0.000000165 0.000004837 0.000001907 37 1 0.000000177 0.000001627 0.000000628 38 1 -0.000000768 -0.000001685 -0.000000756 39 1 -0.000004444 -0.000005876 -0.000002795 40 1 -0.000003525 -0.000002548 -0.000001439 41 1 -0.000002313 -0.000002226 -0.000001168 42 1 -0.000000178 0.000001058 0.000000365 43 1 0.000002400 0.000004174 0.000001892 44 1 0.000004108 0.000002333 0.000001409 45 1 0.000003180 0.000000088 0.000000433 46 1 -0.000005080 0.000001758 0.000000048 47 1 -0.000004991 0.000005042 0.000001324 48 1 -0.000004227 0.000003478 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007457 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000304 RMS 0.000000074 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= 4.32D-11 DEPred=-4.01D-11 R=-1.08D+00 Trust test=-1.08D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.20142869D-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: 0.46370 0.53630 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002977 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 -0.00000 0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 -0.00000 0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 0.00000 2.03355 R31 2.77040 0.00000 -0.00000 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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=-3.847828D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706958 2 9 0 -1.697964 11.030863 3.033325 3 9 0 2.321132 9.169675 -0.074247 4 8 0 1.177307 8.315297 4.492335 5 7 0 1.079656 11.286660 4.980767 6 7 0 2.365460 11.070306 5.325492 7 7 0 2.158590 13.025050 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577045 4.015030 12.028607 10 6 0 2.968318 12.140074 4.844100 11 6 0 0.977267 12.448357 4.315574 12 6 0 0.046924 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262512 7.089588 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374852 8.072289 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820726 4.525169 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209379 6.270720 10.078591 22 6 0 0.686356 5.659820 10.934074 23 6 0 1.889805 5.153212 10.432565 24 6 0 2.181372 5.264866 9.070393 25 6 0 1.275710 5.875508 8.223223 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995006 28 6 0 1.317696 9.627939 0.693626 29 6 0 0.424059 10.533393 0.153382 30 6 0 -0.604301 11.000365 0.960187 31 6 0 -0.697941 10.542415 2.259046 32 1 0 4.029014 12.289421 4.960260 33 1 0 0.037500 12.824267 3.946817 34 1 0 0.991857 7.854061 5.328286 35 1 0 -2.085134 8.975087 4.125314 36 1 0 -2.727362 7.232217 8.982016 37 1 0 -1.127591 6.672490 10.482508 38 1 0 0.464473 5.577909 11.988010 39 1 0 3.110685 4.872346 8.683994 40 1 0 1.494912 5.956722 7.169184 41 1 0 1.937666 8.464714 2.381693 42 1 0 0.534547 10.864835 -0.868151 43 1 0 -1.328843 11.713587 0.596345 44 1 0 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6.243469 9.474306 4.990844 5.951762 18 C 2.538386 6.275024 8.760670 4.097475 5.467124 19 C 8.171589 11.458490 12.308220 7.974239 9.425885 20 C 3.975442 7.546957 9.488471 4.771024 6.242611 21 C 4.688197 8.631954 10.857603 6.108146 7.266985 22 C 6.059623 9.846569 11.669391 6.984883 8.201090 23 C 6.749036 10.107800 11.256603 6.767035 8.246068 24 C 6.283988 9.205551 9.944421 5.592128 7.362121 25 C 4.971897 7.896548 8.988462 4.458899 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602999 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368380 31 C 5.531209 1.355778 4.055056 3.669359 3.334894 32 H 8.283883 6.172141 6.164085 4.913741 3.115231 33 H 6.208960 2.657555 5.894063 4.682688 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442369 7.132762 10.547840 6.047870 6.851415 37 H 4.410472 8.649340 11.383088 6.625220 7.512101 38 H 6.753044 10.705009 12.721871 8.011652 9.059235 39 H 7.106786 9.642640 9.787605 5.758634 7.680000 40 H 4.915174 7.283316 7.966994 3.581797 5.776664 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889390 43 H 7.269892 2.557584 4.499277 5.745250 5.020587 44 H 3.696833 2.323796 6.411205 3.345480 2.051442 45 H 3.624964 3.890336 6.706618 2.569249 2.057722 46 H 4.223790 4.805379 5.409641 2.567365 5.213725 47 H 3.538326 4.576948 6.401330 3.903326 5.931490 48 H 4.648427 3.724850 4.678738 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688056 0.000000 9 N 9.806968 12.012234 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862966 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198323 4.419680 2.953894 9.960676 4.224032 14 C 4.643580 5.818271 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133094 10.287454 6.726723 16 C 4.971776 6.463467 1.301534 8.865648 6.189102 17 C 6.463473 8.097458 2.300813 7.744383 7.715978 18 C 5.740839 7.617400 1.376349 6.843740 7.045112 19 C 8.882416 11.095654 6.465062 1.159412 9.992812 20 C 6.220466 8.289006 2.455742 5.377785 7.515797 21 C 7.228954 9.254545 3.729603 4.819513 8.482156 22 C 7.971759 10.079784 4.867798 3.501346 9.180894 23 C 7.830737 10.036686 5.070827 2.586424 9.011680 24 C 6.910956 9.155664 4.228669 3.501574 8.108596 25 C 6.047340 8.245383 2.849237 4.820630 7.316296 26 C 3.621367 4.165714 4.409969 11.310403 4.258617 27 C 4.000781 4.543350 5.167453 11.524443 4.470026 28 C 4.963105 4.962412 6.510140 12.848782 5.124627 29 C 5.550498 5.068364 7.178638 13.908679 5.572926 30 C 5.280176 4.722964 6.658393 13.740032 5.398826 31 C 4.366485 4.258731 5.336325 12.503063 4.761982 32 H 2.094528 2.144695 6.882988 10.891802 1.077439 33 H 3.224364 2.146997 6.088921 12.467814 3.140531 34 H 3.497288 5.417265 1.961385 8.143443 4.744548 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351049 8.954534 3.340553 7.705683 8.581968 37 H 7.624763 9.511827 4.075894 5.620153 8.857911 38 H 8.841342 10.899459 5.825720 3.483152 10.018318 39 H 7.088696 9.347348 4.861799 3.484095 8.221005 40 H 5.505070 7.690735 2.492030 5.632002 6.768366 41 H 3.954500 4.918845 4.919464 10.749428 4.542462 42 H 6.461863 5.754190 8.247112 14.916534 6.338713 43 H 6.035438 5.191742 7.413519 14.629837 6.057302 44 H 3.283755 3.899733 3.763636 10.633765 4.107080 45 H 2.618415 4.195357 2.695668 8.930890 3.814472 46 H 5.622653 7.074703 2.924643 9.531962 6.711130 47 H 6.651961 7.841417 3.442848 10.486339 7.718238 48 H 5.879922 6.795550 4.132817 11.228168 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054217 4.644515 4.772240 3.903890 4.682939 18 C 6.703043 4.263521 4.238405 3.656516 4.326020 19 C 10.730347 8.835956 8.881193 8.881434 9.192128 20 C 7.544411 5.242683 5.249834 4.912718 5.438196 21 C 8.531335 6.309979 6.508879 6.131035 6.725140 22 C 9.485430 7.381131 7.567855 7.321312 7.829423 23 C 9.563965 7.548622 7.585051 7.508323 7.869324 24 C 8.698317 6.686773 6.541414 6.558245 6.809054 25 C 7.652524 5.486606 5.287222 5.200079 5.508857 26 C 3.289620 2.527682 1.516853 2.516190 3.004267 27 C 4.022652 3.635847 2.525830 3.555054 3.567991 28 C 4.603168 4.771013 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982042 4.384017 3.832055 4.406791 4.702410 31 C 3.266227 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702340 4.709075 5.898129 34 H 4.704609 2.636446 1.919520 2.479563 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918842 5.584717 5.821985 4.936894 5.688613 37 H 8.707590 6.489493 6.815486 6.306815 7.009139 38 H 10.311754 8.253912 8.534818 8.253653 8.805298 39 H 9.001694 7.131005 6.870027 7.025361 7.144846 40 H 7.110018 4.979882 4.552428 4.566404 4.737571 41 H 4.531189 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258274 6.734840 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874920 11.877298 8.739325 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135074 7.910538 12.682327 9.047120 31 C 4.500094 6.782019 6.560216 11.426454 7.714713 32 H 7.059186 8.501298 7.732637 10.104549 8.038574 33 H 5.474154 7.182691 7.017651 11.440421 8.010791 34 H 2.470420 4.214248 3.203601 7.088306 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825383 2.718490 2.721968 4.570564 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971404 9.579875 13.921222 10.586380 43 H 6.474588 8.684631 8.601610 13.555100 9.809004 44 H 3.044627 4.662566 4.599611 9.535426 5.744028 45 H 2.631747 3.929837 3.455191 7.854341 4.314524 46 H 2.745161 4.782409 4.140496 8.473145 5.014421 47 H 2.699094 4.526503 4.395805 9.382221 5.560872 48 H 3.427876 5.713616 5.374981 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999618 7.885099 6.674495 27 C 8.706686 9.619029 9.369456 8.139126 7.046834 28 C 10.083672 11.000515 10.733006 9.484333 8.412926 29 C 10.820416 11.834011 11.694288 10.505171 9.356470 30 C 10.279630 11.387082 11.407704 10.316558 9.085719 31 C 8.923641 10.050479 10.126518 9.085011 7.826029 32 H 8.965827 9.529503 9.243799 8.345739 7.704926 33 H 8.978228 10.028563 10.214747 9.380393 8.252640 34 H 5.149305 6.027676 5.844191 4.703430 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235142 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705451 7.418701 6.423834 42 H 11.894977 12.899912 12.734424 11.525899 10.396912 43 H 10.990496 12.148159 12.253548 11.212364 9.951690 44 H 6.707968 7.877708 8.206659 7.445529 6.197698 45 H 5.310473 6.355993 6.568131 5.796682 4.630910 46 H 6.362753 7.338484 7.212650 6.061743 4.842036 47 H 6.749224 7.894676 8.044738 7.085130 5.784552 48 H 7.780711 8.868341 8.852767 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138748 5.137765 5.713046 6.259825 6.255387 33 H 3.393775 4.307318 4.736947 4.448335 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326250 9.154270 10.513625 11.135755 10.472771 38 H 10.034518 10.646482 12.028875 12.830311 12.335242 39 H 8.101102 8.172871 9.469765 10.584742 10.536173 40 H 5.845683 6.097738 7.445944 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360043 3.611741 4.716633 5.485262 5.324351 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795299 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388152 5.246161 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763651 9.348714 8.016777 5.250621 5.199769 37 H 9.098695 9.414654 9.050804 5.696857 6.828818 38 H 10.984092 10.350827 10.832950 7.057686 8.936627 39 H 9.377381 8.350002 9.752865 4.963954 8.038071 40 H 7.067294 7.169665 7.724693 2.691072 5.585016 41 H 3.358320 5.064695 5.006591 3.154340 4.414025 42 H 3.376735 6.943423 5.222102 6.904326 5.947148 43 H 2.129379 6.934117 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255554 46 H 4.353277 7.438483 6.391902 2.552962 3.054030 47 H 4.500953 8.579707 6.691633 3.837355 2.508586 48 H 3.199574 7.595329 5.774871 3.652642 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844833 10.138307 7.348475 5.422741 42 H 10.993714 12.213760 13.900984 11.566758 9.466289 43 H 9.610307 11.099071 13.062640 11.485733 9.182445 44 H 5.522585 6.719454 8.685143 7.983130 5.777196 45 H 4.826465 5.503104 7.206580 6.318483 4.272235 46 H 5.800026 6.802174 8.358545 6.287336 3.970840 47 H 5.429674 6.936637 8.818345 7.499752 5.133082 48 H 6.718203 8.072415 9.857033 7.990533 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371526 6.436929 6.187930 4.651631 4.331888 47 H 4.720231 6.816442 6.074745 4.766735 4.906389 48 H 3.315815 5.104012 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467852980 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069332785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1994. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2209 204. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1994. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1338 257. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000122 0.000005674 0.000002235 2 9 0.000002899 0.000004287 0.000002009 3 9 -0.000002766 -0.000002409 -0.000001250 4 8 -0.000001067 -0.000001324 -0.000000650 5 7 0.000004791 -0.000001389 0.000000165 6 7 0.000004499 -0.000003673 -0.000000919 7 7 0.000007546 -0.000003086 -0.000000258 8 7 -0.000001433 0.000001284 0.000000255 9 7 -0.000003651 -0.000007441 -0.000003331 10 6 0.000006205 -0.000004657 -0.000001094 11 6 0.000006429 -0.000000950 0.000000438 12 6 0.000003194 0.000000638 0.000000605 13 6 0.000000244 0.000000724 0.000000350 14 6 -0.000001144 0.000003184 0.000001087 15 6 -0.000004057 0.000003403 0.000000825 16 6 -0.000000881 0.000003149 0.000001139 17 6 -0.000000362 0.000004060 0.000001530 18 6 -0.000001100 0.000001735 0.000000454 19 6 -0.000003259 -0.000005872 -0.000002708 20 6 -0.000001599 -0.000000267 -0.000000256 21 6 -0.000000897 -0.000000039 -0.000000072 22 6 -0.000001337 -0.000001911 -0.000000904 23 6 -0.000002641 -0.000004004 -0.000001860 24 6 -0.000003438 -0.000004222 -0.000001977 25 6 -0.000002871 -0.000002366 -0.000001289 26 6 0.000000152 0.000000845 0.000000375 27 6 -0.000001239 -0.000000872 -0.000000511 28 6 -0.000001319 -0.000000755 -0.000000479 29 6 -0.000000084 0.000001036 0.000000400 30 6 0.000001372 0.000002745 0.000001208 31 6 0.000001399 0.000002666 0.000001179 32 1 0.000006570 -0.000006703 -0.000001783 33 1 0.000006798 0.000000908 0.000001157 34 1 -0.000001336 -0.000001185 -0.000000619 35 1 -0.000000110 0.000004761 0.000001819 36 1 0.000000128 0.000004849 0.000001887 37 1 0.000000157 0.000001565 0.000000619 38 1 -0.000000794 -0.000001709 -0.000000756 39 1 -0.000004448 -0.000005832 -0.000002794 40 1 -0.000003523 -0.000002515 -0.000001406 41 1 -0.000002296 -0.000002268 -0.000001146 42 1 -0.000000181 0.000001053 0.000000384 43 1 0.000002429 0.000004155 0.000001906 44 1 0.000004056 0.000002354 0.000001402 45 1 0.000003127 0.000000064 0.000000410 46 1 -0.000005046 0.000001759 0.000000067 47 1 -0.000004998 0.000005045 0.000001335 48 1 -0.000004239 0.000003504 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007546 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000094 RMS 0.000000020 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= -6.05D-11 DEPred=-3.85D-11 R= 1.57D+00 Trust test= 1.57D+00 RLast= 7.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-4.28980434D-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= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000968 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.297422D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103170 6.706956 2 9 0 -1.697962 11.030867 3.033327 3 9 0 2.321127 9.169671 -0.074249 4 8 0 1.177305 8.315294 4.492333 5 7 0 1.079661 11.286657 4.980767 6 7 0 2.365465 11.070298 5.325491 7 7 0 2.158600 13.025043 4.211875 8 7 0 -0.480507 7.326305 6.511776 9 7 0 3.577050 4.015042 12.028610 10 6 0 2.968326 12.140065 4.844099 11 6 0 0.977275 12.448353 4.315575 12 6 0 0.046926 10.313797 5.240857 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258134 8.319264 4.395883 15 6 0 -1.262519 7.089592 3.487090 16 6 0 -1.427900 7.895380 5.824324 17 6 0 -2.170534 7.374843 8.072287 18 6 0 -0.877207 7.027837 7.795475 19 6 0 2.820730 4.525179 11.313085 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209387 6.270707 10.078589 22 6 0 0.686350 5.659810 10.934072 23 6 0 1.889807 5.153219 10.432567 24 6 0 2.181380 5.264885 9.070398 25 6 0 1.275717 5.875524 8.223227 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221325 9.171599 1.995005 28 6 0 1.317692 9.627937 0.693625 29 6 0 0.424057 10.533394 0.153382 30 6 0 -0.604301 11.000367 0.960188 31 6 0 -0.697941 10.542417 2.259047 32 1 0 4.029023 12.289408 4.960258 33 1 0 0.037509 12.824267 3.946818 34 1 0 0.991855 7.854060 5.328285 35 1 0 -2.085136 8.975091 4.125317 36 1 0 -2.727367 7.232205 8.982012 37 1 0 -1.127605 6.672464 10.482504 38 1 0 0.464461 5.577889 11.988006 39 1 0 3.110700 4.872378 8.684001 40 1 0 1.494925 5.956748 7.169189 41 1 0 1.937662 8.464710 2.381691 42 1 0 0.534545 10.864836 -0.868151 43 1 0 -1.328842 11.713591 0.596347 44 1 0 -0.907540 10.831521 5.209452 45 1 0 0.199153 9.921029 6.243299 46 1 0 -0.412099 6.452176 3.721654 47 1 0 -2.178050 6.518130 3.627609 48 1 0 -1.197690 7.387422 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382627 3.401932 5.619257 3.012822 0.000000 6 N 6.201995 4.665513 5.724643 3.113828 1.348680 7 N 7.487720 4.498754 5.767250 4.819059 2.185702 8 N 2.551101 5.225475 7.390730 2.793670 4.523550 9 N 9.328374 12.568320 13.214641 9.002578 10.430025 10 C 7.364405 5.126739 5.782063 4.237967 2.077026 11 C 6.297039 3.287905 5.641476 4.141670 1.342573 12 C 3.966861 2.903793 5.893332 2.414965 1.442444 13 C 3.993460 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752961 3.991136 5.463733 2.909570 5.033113 16 C 1.731166 4.206409 7.104378 2.955947 4.301187 17 C 1.711870 6.243473 9.474306 4.990846 5.951769 18 C 2.538386 6.275025 8.760670 4.097476 5.467125 19 C 8.171589 11.458488 12.308220 7.974238 9.425876 20 C 3.975443 7.546957 9.488471 4.771025 6.242609 21 C 4.688197 8.631958 10.857606 6.108150 7.266993 22 C 6.059623 9.846571 11.669394 6.984886 8.201094 23 C 6.749037 10.107799 11.256603 6.767035 8.246061 24 C 6.283988 9.205546 9.944418 5.592123 7.362106 25 C 4.971897 7.896543 8.988459 4.458893 6.311287 26 C 5.204116 2.363733 3.615437 2.349629 2.869891 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021558 4.602999 29 C 7.740925 3.611721 2.347430 4.930907 4.929591 30 C 6.833831 2.344127 3.602726 4.781191 4.368380 31 C 5.531213 1.355778 4.055056 3.669359 3.334895 32 H 8.283891 6.172143 6.164085 4.913739 3.115231 33 H 6.208972 2.657557 5.894062 4.682687 2.125883 34 H 4.138782 4.753320 5.717094 0.972596 3.451261 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132767 10.547840 6.047872 6.851423 37 H 4.410472 8.649348 11.383094 6.625228 7.512117 38 H 6.753043 10.705014 12.721875 8.011657 9.059244 39 H 7.106787 9.642631 9.787599 5.758626 7.679976 40 H 4.915176 7.283307 7.966987 3.581785 5.776639 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587613 5.970602 5.889391 43 H 7.269895 2.557584 4.499277 5.745250 5.020588 44 H 3.696844 2.323796 6.411204 3.345480 2.051442 45 H 3.624972 3.890335 6.706618 2.569250 2.057722 46 H 4.223786 4.805378 5.409638 2.567365 5.213724 47 H 3.538318 4.576948 6.401329 3.903326 5.931490 48 H 4.648422 3.724848 4.678738 3.271838 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850188 6.688053 0.000000 9 N 9.806956 12.012222 7.606819 0.000000 10 C 1.318931 1.355931 6.152063 10.862953 0.000000 11 C 2.201372 1.318656 5.760539 11.720515 2.082946 12 C 2.440303 3.587315 3.289154 9.910080 3.468032 13 C 3.198323 4.419680 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008189 5.715100 15 C 5.691046 6.889046 3.133097 10.287460 6.726722 16 C 4.971777 6.463469 1.301534 8.865648 6.189103 17 C 6.463479 8.097466 2.300813 7.744384 7.715985 18 C 5.740839 7.617401 1.376349 6.843740 7.045113 19 C 8.882406 11.095643 6.465063 1.159412 9.992800 20 C 6.220463 8.289004 2.455743 5.377785 7.515794 21 C 7.228961 9.254553 3.729604 4.819513 8.482164 22 C 7.971762 10.079788 4.867798 3.501346 9.180898 23 C 7.830729 10.036677 5.070828 2.586424 9.011670 24 C 6.910936 9.155644 4.228669 3.501574 8.108575 25 C 6.047322 8.245365 2.849237 4.820629 7.316276 26 C 3.621367 4.165714 4.409968 11.310401 4.258618 27 C 4.000781 4.543350 5.167453 11.524442 4.470026 28 C 4.963105 4.962412 6.510140 12.848781 5.124627 29 C 5.550499 5.068365 7.178637 13.908678 5.572927 30 C 5.280177 4.722966 6.658393 13.740030 5.398827 31 C 4.366485 4.258732 5.336325 12.503061 4.761983 32 H 2.094528 2.144695 6.882984 10.891786 1.077439 33 H 3.224364 2.146997 6.088920 12.467805 3.140531 34 H 3.497285 5.417263 1.961384 8.143442 4.744546 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351057 8.954544 3.340553 7.705684 8.581977 37 H 7.624780 9.511845 4.075895 5.620153 8.857930 38 H 8.841351 10.899470 5.825721 3.483152 10.018329 39 H 7.088666 9.347319 4.861799 3.484095 8.220973 40 H 5.505040 7.690707 2.492029 5.632001 6.768335 41 H 3.954499 4.918844 4.919463 10.749427 4.542461 42 H 6.461864 5.754191 8.247112 14.916533 6.338714 43 H 6.035440 5.191743 7.413518 14.629835 6.057303 44 H 3.283755 3.899733 3.763635 10.633760 4.107080 45 H 2.618415 4.195357 2.695665 8.930884 3.814472 46 H 5.622652 7.074701 2.924647 9.531970 6.711128 47 H 6.651960 7.841417 3.442850 10.486346 7.718237 48 H 5.879923 6.795550 4.132820 11.228175 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054225 4.644521 4.772243 3.903889 4.682936 18 C 6.703044 4.263523 4.238406 3.656517 4.326021 19 C 10.730339 8.835951 8.881191 8.881435 9.192133 20 C 7.544410 5.242682 5.249833 4.912719 5.438199 21 C 8.531343 6.309986 6.508883 6.131036 6.725140 22 C 9.485434 7.381135 7.567857 7.321313 7.829425 23 C 9.563959 7.548618 7.585049 7.508324 7.869329 24 C 8.698301 6.686762 6.541409 6.558245 6.809061 25 C 7.652509 5.486595 5.287216 5.200079 5.508864 26 C 3.289620 2.527682 1.516853 2.516189 3.004267 27 C 4.022651 3.635847 2.525830 3.555053 3.567990 28 C 4.603167 4.771013 3.793503 4.696192 4.572104 29 C 4.614864 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824374 3.702340 4.709076 5.898129 34 H 4.704607 2.636445 1.919520 2.479564 3.009420 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918852 5.584725 5.821988 4.936894 5.688610 37 H 8.707608 6.489506 6.815494 6.306817 7.009137 38 H 10.311764 8.253920 8.534823 8.253654 8.805298 39 H 9.001670 7.130988 6.870019 7.025361 7.144855 40 H 7.109994 4.979864 4.552418 4.566404 4.737582 41 H 4.531188 3.894719 2.722396 3.780375 3.654314 42 H 5.438249 6.153161 5.413612 6.115855 6.037386 43 H 4.437421 5.042186 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183628 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258273 6.734840 27 C 4.828128 7.187934 6.530314 10.534416 7.363126 28 C 6.071582 8.466925 7.874921 11.877297 8.739325 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135076 7.910538 12.682325 9.047120 31 C 4.500094 6.782021 6.560217 11.426452 7.714713 32 H 7.059186 8.501304 7.732637 10.104535 8.038570 33 H 5.474156 7.182699 7.017654 11.440414 8.010791 34 H 2.470421 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684633 8.601611 13.555098 9.809004 44 H 3.044629 4.662574 4.599613 9.535422 5.744029 45 H 2.631748 3.929844 3.455193 7.854335 4.314523 46 H 2.745162 4.782407 4.140498 8.473153 5.014425 47 H 2.699093 4.526497 4.395805 9.382227 5.560874 48 H 3.427876 5.713614 5.374982 10.150575 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015552 9.053898 8.999617 7.885094 6.674490 27 C 8.706689 9.619032 9.369456 8.139122 7.046830 28 C 10.083675 11.000517 10.733006 9.484329 8.412923 29 C 10.820419 11.834014 11.694287 10.505167 9.356467 30 C 10.279634 11.387085 11.407703 10.316554 9.085715 31 C 8.923644 10.050481 10.126516 9.085006 7.826024 32 H 8.965834 9.529506 9.243788 8.345715 7.704905 33 H 8.978236 10.028567 10.214741 9.380379 8.252628 34 H 5.149308 6.027679 5.844190 4.703425 3.517936 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286477 9.087160 8.705451 7.418698 6.423830 42 H 11.894980 12.899915 12.734423 11.525895 10.396909 43 H 10.990499 12.148161 12.253547 11.212360 9.951686 44 H 6.707975 7.877712 8.206656 7.445520 6.197690 45 H 5.310480 6.355997 6.568127 5.796670 4.630897 46 H 6.362754 7.338488 7.212656 6.061753 4.842046 47 H 6.749222 7.894675 8.044744 7.085140 5.784561 48 H 7.780712 8.868344 8.852772 7.736754 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137765 5.713047 6.259827 6.255388 33 H 3.393775 4.307317 4.736946 4.448334 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234999 8.256615 9.528872 9.938512 9.113513 37 H 8.326257 9.154277 10.513632 11.135762 10.472779 38 H 10.034523 10.646486 12.028880 12.830315 12.335246 39 H 8.101094 8.172864 9.469759 10.584735 10.536165 40 H 5.845674 6.097730 7.445937 8.444761 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360041 3.611739 4.716630 5.485259 5.324348 47 H 3.995957 4.611078 5.522624 5.912999 5.448144 48 H 2.664145 3.038887 3.795298 4.214916 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717754 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388149 5.246159 0.000000 35 H 2.804244 7.004624 4.399277 3.488798 0.000000 36 H 7.763654 9.348722 8.016787 5.250622 5.199769 37 H 9.098703 9.414673 9.050821 5.696864 6.828820 38 H 10.984096 10.350837 10.832959 7.057690 8.936628 39 H 9.377373 8.349965 9.752843 4.963947 8.038070 40 H 7.067285 7.169632 7.724672 2.691060 5.585014 41 H 3.358320 5.064694 5.006590 3.154340 4.414026 42 H 3.376735 6.943424 5.222101 6.904326 5.947149 43 H 2.129379 6.934119 3.784993 6.532446 4.530452 44 H 2.971936 5.153367 2.541338 3.533709 2.451207 45 H 4.131001 4.682234 3.705233 2.395410 3.255553 46 H 4.353275 7.438480 6.391901 2.552964 3.054030 47 H 4.500953 8.579706 6.691634 3.837356 2.508586 48 H 3.199572 7.595329 5.774870 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844839 10.138311 7.348468 5.422733 42 H 10.993715 12.213766 13.900989 11.566751 9.466282 43 H 9.610311 11.099079 13.062644 11.485725 9.182437 44 H 5.522594 6.719468 8.685150 7.983116 5.777181 45 H 4.826473 5.503119 7.206588 6.318466 4.272215 46 H 5.800024 6.802173 8.358547 6.287349 3.970855 47 H 5.429667 6.936630 8.818342 7.499765 5.133097 48 H 6.718200 8.072414 9.857035 7.990542 5.625140 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371524 6.436926 6.187928 4.651631 4.331889 47 H 4.720230 6.816442 6.074745 4.766736 4.906389 48 H 3.315815 5.104011 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467477327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068957152 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000001 -0.000004 0.000004 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2710. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2787 836. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2710. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2529 2460. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000181 0.000005684 0.000002200 2 9 0.000002899 0.000004297 0.000001998 3 9 -0.000002735 -0.000002416 -0.000001279 4 8 -0.000001097 -0.000001327 -0.000000618 5 7 0.000004766 -0.000001240 0.000000028 6 7 0.000004648 -0.000003730 -0.000000800 7 7 0.000007359 -0.000003150 -0.000000282 8 7 -0.000001449 0.000001256 0.000000267 9 7 -0.000003607 -0.000007489 -0.000003284 10 6 0.000006232 -0.000004708 -0.000001081 11 6 0.000006401 -0.000000831 0.000000425 12 6 0.000003116 0.000000537 0.000000594 13 6 0.000000290 0.000000785 0.000000299 14 6 -0.000001149 0.000003154 0.000001121 15 6 -0.000004046 0.000003404 0.000000824 16 6 -0.000000975 0.000003196 0.000001057 17 6 -0.000000275 0.000004063 0.000001515 18 6 -0.000001131 0.000001682 0.000000601 19 6 -0.000003365 -0.000005786 -0.000002819 20 6 -0.000001622 -0.000000240 -0.000000276 21 6 -0.000000857 -0.000000032 -0.000000084 22 6 -0.000001275 -0.000001903 -0.000000937 23 6 -0.000002643 -0.000004017 -0.000001805 24 6 -0.000003472 -0.000004246 -0.000001946 25 6 -0.000002874 -0.000002393 -0.000001265 26 6 0.000000151 0.000000874 0.000000322 27 6 -0.000001283 -0.000000843 -0.000000472 28 6 -0.000001354 -0.000000755 -0.000000417 29 6 -0.000000073 0.000001042 0.000000371 30 6 0.000001361 0.000002740 0.000001233 31 6 0.000001471 0.000002590 0.000001209 32 1 0.000006588 -0.000006699 -0.000001774 33 1 0.000006871 0.000000863 0.000001188 34 1 -0.000001320 -0.000001176 -0.000000631 35 1 -0.000000109 0.000004751 0.000001829 36 1 0.000000138 0.000004849 0.000001898 37 1 0.000000160 0.000001599 0.000000622 38 1 -0.000000789 -0.000001681 -0.000000771 39 1 -0.000004465 -0.000005855 -0.000002809 40 1 -0.000003532 -0.000002537 -0.000001421 41 1 -0.000002301 -0.000002253 -0.000001156 42 1 -0.000000183 0.000001055 0.000000379 43 1 0.000002414 0.000004163 0.000001896 44 1 0.000004084 0.000002343 0.000001403 45 1 0.000003145 0.000000078 0.000000417 46 1 -0.000005059 0.000001763 0.000000061 47 1 -0.000004997 0.000005042 0.000001331 48 1 -0.000004237 0.000003495 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000039 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 5.59D-11 DEPred=-1.30D-12 R=-4.31D+01 Trust test=-4.31D+01 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-3.85920639D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003838 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00000 -0.00000 -1.34747 D15 2.79713 -0.00000 0.00000 -0.00001 -0.00001 2.79713 D16 0.75016 -0.00000 0.00000 -0.00001 -0.00001 0.75015 D17 1.70792 -0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00000 -0.00000 -0.43068 D19 -2.47765 0.00000 0.00000 -0.00000 -0.00000 -2.47766 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 -0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 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0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000038 0.000004 NO Predicted change in Energy=-1.882031D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103202 6.706965 2 9 0 -1.697971 11.030852 3.033314 3 9 0 2.321151 9.169685 -0.074236 4 8 0 1.177311 8.315307 4.492343 5 7 0 1.079640 11.286670 4.980770 6 7 0 2.365443 11.070326 5.325506 7 7 0 2.158567 13.025064 4.211879 8 7 0 -0.480507 7.326294 6.511772 9 7 0 3.577037 4.014998 12.028593 10 6 0 2.968296 12.140096 4.844114 11 6 0 0.977247 12.448363 4.315572 12 6 0 0.046912 10.313801 5.240855 13 6 0 0.063483 9.133608 4.239505 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262496 7.089579 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170519 7.374877 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820720 4.525145 11.313071 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209355 6.270759 10.078597 22 6 0 0.686378 5.659851 10.934077 23 6 0 1.889802 5.153196 10.432557 24 6 0 2.181347 5.264810 9.070377 25 6 0 1.275688 5.875461 8.223210 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995012 28 6 0 1.317709 9.627943 0.693632 29 6 0 0.424068 10.533391 0.153382 30 6 0 -0.604299 11.000356 0.960181 31 6 0 -0.697942 10.542409 2.259041 32 1 0 4.028991 12.289452 4.960282 33 1 0 0.037480 12.824265 3.946806 34 1 0 0.991858 7.854066 5.328290 35 1 0 -2.085133 8.975075 4.125306 36 1 0 -2.727346 7.232254 8.982028 37 1 0 -1.127547 6.672568 10.482522 38 1 0 0.464512 5.577971 11.988019 39 1 0 3.110641 4.872253 8.683970 40 1 0 1.494872 5.956645 7.169165 41 1 0 1.937679 8.464725 2.381703 42 1 0 0.534559 10.864832 -0.868151 43 1 0 -1.328844 11.713573 0.596335 44 1 0 -0.907559 10.831516 5.209445 45 1 0 0.199138 9.921036 6.243299 46 1 0 -0.412075 6.452169 3.721668 47 1 0 -2.178026 6.518112 3.627606 48 1 0 -1.197660 7.387404 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382590 3.401933 5.619258 3.012822 0.000000 6 N 6.201959 4.665515 5.724649 3.113832 1.348680 7 N 7.487681 4.498754 5.767249 4.819060 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523560 9 N 9.328373 12.568331 13.214632 9.002578 10.430053 10 C 7.364367 5.126741 5.782068 4.237970 2.077026 11 C 6.297001 3.287904 5.641474 4.141670 1.342573 12 C 3.966827 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752982 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301182 17 C 1.711870 6.243461 9.474304 4.990837 5.951739 18 C 2.538386 6.275023 8.760668 4.097471 5.467118 19 C 8.171588 11.458497 12.308211 7.974237 9.425901 20 C 3.975442 7.546960 9.488466 4.771021 6.242614 21 C 4.688198 8.631945 10.857590 6.108130 7.266960 22 C 6.059624 9.846564 11.669377 6.984869 8.201073 23 C 6.749035 10.107806 11.256596 6.767033 8.246081 24 C 6.283986 9.205568 9.944423 5.592139 7.362163 25 C 4.971895 7.896564 8.988466 4.458912 6.311342 26 C 5.204106 2.363733 3.615437 2.349630 2.869892 27 C 6.352218 3.613479 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929592 30 C 6.833822 2.344127 3.602726 4.781191 4.368381 31 C 5.531201 1.355778 4.055056 3.669359 3.334896 32 H 8.283854 6.172145 6.164092 4.913743 3.115231 33 H 6.208933 2.657553 5.894056 4.682684 2.125883 34 H 4.138773 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132752 10.547838 6.047861 6.851387 37 H 4.410474 8.649319 11.383069 6.625195 7.512049 38 H 6.753045 10.704998 12.721852 8.011632 9.059203 39 H 7.106784 9.642665 9.787614 5.758656 7.680065 40 H 4.915171 7.283343 7.967008 3.581830 5.776734 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889391 43 H 7.269885 2.557583 4.499277 5.745251 5.020588 44 H 3.696805 2.323797 6.411205 3.345479 2.051443 45 H 3.624934 3.890336 6.706617 2.569248 2.057722 46 H 4.223803 4.805382 5.409649 2.567366 5.213727 47 H 3.538352 4.576948 6.401333 3.903327 5.931490 48 H 4.648442 3.724853 4.678740 3.271834 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688064 0.000000 9 N 9.806987 12.012258 7.606816 0.000000 10 C 1.318931 1.355931 6.152074 10.862989 0.000000 11 C 2.201372 1.318656 5.760549 11.720548 2.082946 12 C 2.440303 3.587314 3.289164 9.910100 3.468032 13 C 3.198326 4.419680 2.953897 9.960678 4.224034 14 C 4.643581 5.818272 2.463263 10.008185 5.715102 15 C 5.691050 6.889047 3.133085 10.287436 6.726725 16 C 4.971773 6.463464 1.301534 8.865646 6.189099 17 C 6.463448 8.097434 2.300813 7.744383 7.715952 18 C 5.740831 7.617393 1.376349 6.843739 7.045104 19 C 8.882433 11.095674 6.465061 1.159412 9.992831 20 C 6.220466 8.289009 2.455742 5.377784 7.515797 21 C 7.228921 9.254516 3.729601 4.819513 8.482123 22 C 7.971735 10.079764 4.867795 3.501345 9.180870 23 C 7.830749 10.036701 5.070826 2.586423 9.011694 24 C 6.911004 9.155712 4.228669 3.501574 8.108647 25 C 6.047386 8.245428 2.849238 4.820629 7.316343 26 C 3.621372 4.165714 4.409970 11.310403 4.258621 27 C 4.000787 4.543350 5.167453 11.524438 4.470030 28 C 4.963111 4.962412 6.510140 12.848777 5.124632 29 C 5.550504 5.068365 7.178638 13.908677 5.572931 30 C 5.280182 4.722966 6.658395 13.740034 5.398831 31 C 4.366489 4.258732 5.336327 12.503067 4.761986 32 H 2.094528 2.144695 6.882995 10.891826 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497295 5.417269 1.961385 8.143442 4.744554 35 H 5.063416 5.866762 3.314894 10.914416 6.005930 36 H 7.351017 8.954503 3.340554 7.705682 8.581935 37 H 7.624701 9.511767 4.075890 5.620153 8.857847 38 H 8.841300 10.899420 5.825717 3.483151 10.018274 39 H 7.088773 9.347425 4.861801 3.484094 8.221089 40 H 5.505152 7.690811 2.492032 5.632002 6.768449 41 H 3.954505 4.918844 4.919463 10.749420 4.542465 42 H 6.461869 5.754191 8.247112 14.916531 6.338718 43 H 6.035443 5.191744 7.413521 14.629841 6.057306 44 H 3.283754 3.899733 3.763643 10.633781 4.107080 45 H 2.618413 4.195357 2.695678 8.930907 3.814471 46 H 5.622657 7.074705 2.924629 9.531937 6.711133 47 H 6.651963 7.841417 3.442839 10.486320 7.718240 48 H 5.879925 6.795551 4.132808 11.228148 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054196 4.644496 4.772232 3.903890 4.682947 18 C 6.703038 4.263517 4.238402 3.656515 4.326018 19 C 10.730366 8.835969 8.881195 8.881431 9.192111 20 C 7.544415 5.242686 5.249833 4.912717 5.438188 21 C 8.531311 6.309961 6.508867 6.131031 6.725139 22 C 9.485415 7.381120 7.567845 7.321308 7.829418 23 C 9.563980 7.548633 7.585052 7.508320 7.869309 24 C 8.698360 6.686805 6.541427 6.558243 6.809031 25 C 7.652564 5.486638 5.287237 5.200078 5.508835 26 C 3.289619 2.527682 1.516853 2.516190 3.004269 27 C 4.022650 3.635847 2.525830 3.555055 3.567994 28 C 4.603166 4.771013 3.793503 4.696194 4.572109 29 C 4.614862 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266228 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118996 6.635859 7.563649 33 H 1.077243 2.824373 3.702337 4.709073 5.898126 34 H 4.704612 2.636449 1.919521 2.479561 3.009412 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918814 5.584695 5.821976 4.936895 5.688624 37 H 8.707539 6.489453 6.815463 6.306810 7.009146 38 H 10.311722 8.253889 8.534802 8.253648 8.805297 39 H 9.001761 7.131053 6.870050 7.025360 7.144816 40 H 7.110086 4.979937 4.552458 4.566404 4.737538 41 H 4.531187 3.894719 2.722396 3.780377 3.654318 42 H 5.438247 6.153161 5.413612 6.115856 6.037391 43 H 4.437420 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183630 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722787 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534413 7.363123 28 C 6.071583 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135069 7.910536 12.682328 9.047120 31 C 4.500093 6.782012 6.560214 11.426456 7.714713 32 H 7.059182 8.501271 7.732628 10.104569 8.038573 33 H 5.474150 7.182671 7.017648 11.440440 8.010796 34 H 2.470418 4.214241 3.203596 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801499 6.920577 42 H 7.580111 9.971401 9.579873 13.921218 10.586378 43 H 6.474587 8.684625 8.601608 13.555103 9.809004 44 H 3.044623 4.662547 4.599607 9.535441 5.744033 45 H 2.631742 3.929814 3.455185 7.854357 4.314528 46 H 2.745160 4.782414 4.140490 8.473121 5.014408 47 H 2.699096 4.526520 4.395807 9.382204 5.560866 48 H 3.427877 5.713624 5.374979 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999618 7.885109 6.674506 27 C 8.706673 9.619017 9.369452 8.139132 7.046842 28 C 10.083659 11.000502 10.733001 9.484338 8.412933 29 C 10.820404 11.834001 11.694285 10.505179 9.356479 30 C 10.279620 11.387073 11.407705 10.316569 9.085730 31 C 8.923630 10.050470 10.126520 9.085024 7.826042 32 H 8.965790 9.529475 9.243813 8.345793 7.704976 33 H 8.978208 10.028551 10.214762 9.380432 8.252677 34 H 5.149291 6.027665 5.844189 4.703440 3.517954 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705444 7.418705 6.423840 42 H 11.894966 12.899901 12.734421 11.525906 10.396920 43 H 10.990486 12.148151 12.253550 11.212376 9.951702 44 H 6.707953 7.877700 8.206671 7.445560 6.197728 45 H 5.310452 6.355981 6.568145 5.796720 4.630949 46 H 6.362747 7.338474 7.212628 6.061712 4.842006 47 H 6.749232 7.894677 8.044723 7.085101 5.784524 48 H 7.780708 8.868334 8.852750 7.736723 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138753 5.137771 5.713053 6.259832 6.255393 33 H 3.393770 4.307311 4.736940 4.448328 3.557872 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234989 8.256609 9.528867 9.938507 9.113504 37 H 8.326228 9.154249 10.513605 11.135735 10.472751 38 H 10.034502 10.646464 12.028857 12.830294 12.335227 39 H 8.101121 8.172886 9.469778 10.584757 10.536192 40 H 5.845707 6.097758 7.445962 8.444787 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716641 5.485269 5.324356 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388158 5.246162 0.000000 35 H 2.804243 7.004626 4.399274 3.488797 0.000000 36 H 7.763644 9.348678 8.016752 5.250613 5.199771 37 H 9.098674 9.414585 9.050759 5.696835 6.828814 38 H 10.984077 10.350776 10.832924 7.057669 8.936625 39 H 9.377403 8.350093 9.752924 4.963974 8.038074 40 H 7.067318 7.169753 7.724752 2.691106 5.585018 41 H 3.358320 5.064700 5.006585 3.154339 4.414026 42 H 3.376735 6.943430 5.222095 6.904326 5.947149 43 H 2.129379 6.934123 3.784988 6.532446 4.530451 44 H 2.971937 5.153366 2.541339 3.533712 2.451206 45 H 4.131001 4.682232 3.705233 2.395414 3.255554 46 H 4.353281 7.438488 6.391901 2.552955 3.054030 47 H 4.500953 8.579710 6.691630 3.837350 2.508585 48 H 3.199576 7.595332 5.774868 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844812 10.138287 7.348487 5.422760 42 H 10.993711 12.213740 13.900968 11.566772 9.466305 43 H 9.610301 11.099052 13.062626 11.485753 9.182466 44 H 5.522563 6.719418 8.685124 7.983174 5.777244 45 H 4.826437 5.503058 7.206555 6.318539 4.272300 46 H 5.800034 6.802178 8.358540 6.287297 3.970797 47 H 5.429695 6.936659 8.818354 7.499711 5.133036 48 H 6.718214 8.072420 9.857030 7.990502 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371533 6.436936 6.187935 4.651631 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315814 5.104016 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469880239 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071360005 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2744. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2744. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000053 0.000005695 0.000002199 2 9 0.000002902 0.000004259 0.000002017 3 9 -0.000002735 -0.000002431 -0.000001267 4 8 -0.000001005 -0.000001354 -0.000000726 5 7 0.000004692 -0.000001180 0.000000216 6 7 0.000004582 -0.000003788 -0.000001013 7 7 0.000007414 -0.000003004 -0.000000235 8 7 -0.000001469 0.000001243 0.000000354 9 7 -0.000003595 -0.000007474 -0.000003287 10 6 0.000006258 -0.000004659 -0.000001014 11 6 0.000006426 -0.000001112 0.000000301 12 6 0.000003150 0.000000647 0.000000650 13 6 0.000000148 0.000000743 0.000000330 14 6 -0.000001088 0.000003223 0.000001046 15 6 -0.000004067 0.000003353 0.000000779 16 6 -0.000000854 0.000003189 0.000001158 17 6 -0.000000194 0.000003982 0.000001474 18 6 -0.000001060 0.000001743 0.000000582 19 6 -0.000003233 -0.000005894 -0.000002672 20 6 -0.000001649 -0.000000227 -0.000000369 21 6 -0.000000865 -0.000000036 -0.000000137 22 6 -0.000001445 -0.000001879 -0.000000863 23 6 -0.000002640 -0.000004004 -0.000001863 24 6 -0.000003404 -0.000004202 -0.000002066 25 6 -0.000002983 -0.000002318 -0.000001264 26 6 0.000000158 0.000000855 0.000000371 27 6 -0.000001296 -0.000000847 -0.000000465 28 6 -0.000001372 -0.000000704 -0.000000473 29 6 -0.000000059 0.000000998 0.000000407 30 6 0.000001362 0.000002743 0.000001242 31 6 0.000001454 0.000002643 0.000001191 32 1 0.000006599 -0.000006707 -0.000001782 33 1 0.000006889 0.000000913 0.000001190 34 1 -0.000001330 -0.000001210 -0.000000568 35 1 -0.000000121 0.000004769 0.000001820 36 1 0.000000106 0.000004866 0.000001873 37 1 0.000000155 0.000001532 0.000000624 38 1 -0.000000792 -0.000001716 -0.000000763 39 1 -0.000004436 -0.000005833 -0.000002796 40 1 -0.000003504 -0.000002516 -0.000001398 41 1 -0.000002290 -0.000002283 -0.000001152 42 1 -0.000000188 0.000001054 0.000000388 43 1 0.000002430 0.000004159 0.000001896 44 1 0.000004082 0.000002354 0.000001401 45 1 0.000003112 0.000000074 0.000000408 46 1 -0.000005044 0.000001775 0.000000072 47 1 -0.000004999 0.000005049 0.000001342 48 1 -0.000004250 0.000003515 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007474 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000129 RMS 0.000000032 Search for a local minimum. Step number 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -2.86D-11 DEPred=-1.88D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-2.41546993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000174 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-1.074643D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103179 6.706959 2 9 0 -1.697966 11.030862 3.033323 3 9 0 2.321134 9.169674 -0.074245 4 8 0 1.177306 8.315298 4.492336 5 7 0 1.079655 11.286661 4.980767 6 7 0 2.365459 11.070306 5.325496 7 7 0 2.158593 13.025048 4.211876 8 7 0 -0.480507 7.326303 6.511775 9 7 0 3.577047 4.015030 12.028604 10 6 0 2.968318 12.140073 4.844104 11 6 0 0.977269 12.448356 4.315572 12 6 0 0.046922 10.313799 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262513 7.089589 3.487092 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374852 8.072290 18 6 0 -0.877205 7.027840 7.795476 19 6 0 2.820728 4.525169 11.313080 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209378 6.270720 10.078591 22 6 0 0.686357 5.659820 10.934073 23 6 0 1.889806 5.153212 10.432564 24 6 0 2.181372 5.264865 9.070392 25 6 0 1.275710 5.875508 8.223222 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221329 9.171601 1.995008 28 6 0 1.317697 9.627939 0.693627 29 6 0 0.424060 10.533392 0.153382 30 6 0 -0.604301 11.000363 0.960185 31 6 0 -0.697942 10.542414 2.259045 32 1 0 4.029014 12.289420 4.960268 33 1 0 0.037503 12.824266 3.946811 34 1 0 0.991856 7.854063 5.328287 35 1 0 -2.085135 8.975087 4.125314 36 1 0 -2.727362 7.232218 8.982016 37 1 0 -1.127590 6.672490 10.482509 38 1 0 0.464475 5.577909 11.988009 39 1 0 3.110685 4.872345 8.683992 40 1 0 1.494911 5.956722 7.169182 41 1 0 1.937667 8.464714 2.381695 42 1 0 0.534548 10.864833 -0.868151 43 1 0 -1.328843 11.713584 0.596342 44 1 0 -0.907546 10.831522 5.209449 45 1 0 0.199147 9.921032 6.243299 46 1 0 -0.412092 6.452175 3.721658 47 1 0 -2.178043 6.518125 3.627610 48 1 0 -1.197683 7.387417 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382617 3.401934 5.619257 3.012822 0.000000 6 N 6.201985 4.665515 5.724646 3.113829 1.348680 7 N 7.487711 4.498756 5.767249 4.819059 2.185702 8 N 2.551101 5.225476 7.390729 2.793670 4.523553 9 N 9.328374 12.568323 13.214637 9.002577 10.430033 10 C 7.364394 5.126742 5.782065 4.237967 2.077026 11 C 6.297030 3.287907 5.641473 4.141669 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752967 3.991135 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301186 17 C 1.711870 6.243470 9.474305 4.990843 5.951761 18 C 2.538386 6.275024 8.760669 4.097474 5.467123 19 C 8.171589 11.458490 12.308216 7.974237 9.425883 20 C 3.975443 7.546958 9.488469 4.771023 6.242611 21 C 4.688198 8.631955 10.857601 6.108145 7.266985 22 C 6.059623 9.846570 11.669389 6.984881 8.201089 23 C 6.749036 10.107801 11.256600 6.767034 8.246067 24 C 6.283988 9.205551 9.944418 5.592127 7.362121 25 C 4.971897 7.896548 8.988459 4.458898 6.311301 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602998 29 C 7.740924 3.611721 2.347430 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368381 31 C 5.531209 1.355778 4.055056 3.669359 3.334896 32 H 8.283881 6.172146 6.164088 4.913740 3.115231 33 H 6.208964 2.657558 5.894057 4.682685 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132763 10.547839 6.047869 6.851414 37 H 4.410473 8.649341 11.383087 6.625219 7.512101 38 H 6.753044 10.705011 12.721868 8.011650 9.059235 39 H 7.106786 9.642640 9.787601 5.758633 7.679999 40 H 4.915174 7.283316 7.966991 3.581796 5.776664 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889391 43 H 7.269893 2.557584 4.499277 5.745250 5.020589 44 H 3.696835 2.323795 6.411203 3.345480 2.051442 45 H 3.624961 3.890335 6.706618 2.569250 2.057722 46 H 4.223791 4.805377 5.409640 2.567365 5.213724 47 H 3.538326 4.576948 6.401331 3.903326 5.931490 48 H 4.648427 3.724848 4.678740 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688056 0.000000 9 N 9.806963 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862961 0.000000 11 C 2.201372 1.318656 5.760542 11.720524 2.082946 12 C 2.440303 3.587315 3.289157 9.910086 3.468032 13 C 3.198324 4.419680 2.953894 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133094 10.287453 6.726724 16 C 4.971775 6.463467 1.301534 8.865647 6.189102 17 C 6.463470 8.097458 2.300813 7.744384 7.715975 18 C 5.740836 7.617399 1.376349 6.843739 7.045110 19 C 8.882412 11.095651 6.465062 1.159412 9.992807 20 C 6.220463 8.289005 2.455742 5.377784 7.515794 21 C 7.228950 9.254544 3.729603 4.819513 8.482152 22 C 7.971755 10.079782 4.867797 3.501345 9.180890 23 C 7.830733 10.036683 5.070827 2.586423 9.011675 24 C 6.910953 9.155661 4.228669 3.501574 8.108592 25 C 6.047338 8.245381 2.849237 4.820629 7.316293 26 C 3.621370 4.165714 4.409968 11.310401 4.258620 27 C 4.000783 4.543349 5.167452 11.524439 4.470028 28 C 4.963108 4.962412 6.510139 12.848778 5.124630 29 C 5.550502 5.068366 7.178637 13.908676 5.572931 30 C 5.280180 4.722968 6.658393 13.740031 5.398831 31 C 4.366488 4.258734 5.336325 12.503062 4.761986 32 H 2.094528 2.144695 6.882986 10.891794 1.077439 33 H 3.224364 2.146997 6.088923 12.467814 3.140531 34 H 3.497287 5.417263 1.961384 8.143442 4.744547 35 H 5.063414 5.866763 3.314893 10.914416 6.005930 36 H 7.351046 8.954534 3.340553 7.705684 8.581965 37 H 7.624759 9.511826 4.075894 5.620153 8.857908 38 H 8.841337 10.899458 5.825720 3.483151 10.018314 39 H 7.088693 9.347345 4.861799 3.484095 8.221002 40 H 5.505068 7.690733 2.492030 5.632001 6.768364 41 H 3.954501 4.918843 4.919462 10.749424 4.542462 42 H 6.461866 5.754192 8.247112 14.916531 6.338717 43 H 6.035443 5.191746 7.413519 14.629836 6.057307 44 H 3.283754 3.899733 3.763639 10.633768 4.107080 45 H 2.618415 4.195357 2.695669 8.930892 3.814472 46 H 5.622652 7.074701 2.924643 9.531960 6.711129 47 H 6.651961 7.841418 3.442846 10.486336 7.718238 48 H 5.879924 6.795551 4.132817 11.228167 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054219 4.644515 4.772240 3.903889 4.682939 18 C 6.703043 4.263522 4.238405 3.656516 4.326020 19 C 10.730347 8.835957 8.881192 8.881434 9.192126 20 C 7.544412 5.242684 5.249833 4.912718 5.438196 21 C 8.531336 6.309981 6.508879 6.131035 6.725140 22 C 9.485431 7.381133 7.567854 7.321312 7.829423 23 C 9.563965 7.548623 7.585050 7.508323 7.869323 24 C 8.698316 6.686775 6.541413 6.558244 6.809052 25 C 7.652524 5.486607 5.287221 5.200079 5.508856 26 C 3.289619 2.527682 1.516853 2.516190 3.004267 27 C 4.022649 3.635847 2.525830 3.555054 3.567991 28 C 4.603165 4.771013 3.793503 4.696192 4.572105 29 C 4.614862 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702339 4.709076 5.898128 34 H 4.704608 2.636446 1.919520 2.479563 3.009418 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918843 5.584718 5.821985 4.936894 5.688613 37 H 8.707592 6.489494 6.815486 6.306815 7.009139 38 H 10.311755 8.253913 8.534818 8.253653 8.805297 39 H 9.001693 7.131006 6.870026 7.025360 7.144844 40 H 7.110018 4.979883 4.552428 4.566403 4.737569 41 H 4.531185 3.894719 2.722396 3.780375 3.654316 42 H 5.438247 6.153161 5.413612 6.115855 6.037387 43 H 4.437422 5.042185 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828128 7.187933 6.530313 10.534414 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910538 12.682325 9.047120 31 C 4.500094 6.782019 6.560216 11.426453 7.714713 32 H 7.059184 8.501295 7.732633 10.104542 8.038569 33 H 5.474155 7.182694 7.017654 11.440422 8.010794 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268742 9.801502 6.920579 42 H 7.580111 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684631 8.601610 13.555099 9.809004 44 H 3.044629 4.662569 4.599614 9.535429 5.744032 45 H 2.631746 3.929836 3.455192 7.854343 4.314525 46 H 2.745162 4.782409 4.140497 8.473144 5.014421 47 H 2.699093 4.526502 4.395804 9.382219 5.560871 48 H 3.427876 5.713616 5.374981 10.150568 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885097 6.674494 27 C 8.706685 9.619028 9.369454 8.139123 7.046832 28 C 10.083671 11.000513 10.733004 9.484330 8.412924 29 C 10.820415 11.834010 11.694286 10.505169 9.356469 30 C 10.279631 11.387082 11.407703 10.316557 9.085718 31 C 8.923641 10.050479 10.126517 9.085011 7.826029 32 H 8.965821 9.529496 9.243792 8.345733 7.704922 33 H 8.978231 10.028566 10.214748 9.380394 8.252641 34 H 5.149304 6.027675 5.844190 4.703429 3.517940 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909845 4.235143 5.267314 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705448 7.418698 6.423832 42 H 11.894976 12.899911 12.734422 11.525897 10.396911 43 H 10.990496 12.148159 12.253548 11.212363 9.951689 44 H 6.707972 7.877712 8.206662 7.445532 6.197701 45 H 5.310474 6.355994 6.568133 5.796685 4.630912 46 H 6.362752 7.338484 7.212648 6.061742 4.842035 47 H 6.749223 7.894674 8.044736 7.085128 5.784550 48 H 7.780711 8.868341 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137768 5.713051 6.259831 6.255393 33 H 3.393772 4.307313 4.736942 4.448330 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528870 9.938511 9.113511 37 H 8.326250 9.154270 10.513625 11.135755 10.472772 38 H 10.034517 10.646480 12.028873 12.830310 12.335242 39 H 8.101100 8.172868 9.469762 10.584739 10.536171 40 H 5.845682 6.097736 7.445942 8.444767 8.270227 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360041 3.611740 4.716632 5.485260 5.324349 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038888 3.795300 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416208 5.388151 5.246159 0.000000 35 H 2.804244 7.004625 4.399277 3.488798 0.000000 36 H 7.763652 9.348709 8.016780 5.250620 5.199769 37 H 9.098696 9.414649 9.050808 5.696856 6.828819 38 H 10.984092 10.350820 10.832953 7.057684 8.936627 39 H 9.377380 8.349996 9.752865 4.963953 8.038070 40 H 7.067293 7.169661 7.724693 2.691071 5.585015 41 H 3.358320 5.064696 5.006586 3.154339 4.414026 42 H 3.376735 6.943429 5.222097 6.904326 5.947149 43 H 2.129379 6.934124 3.784991 6.532446 4.530451 44 H 2.971935 5.153367 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705233 2.395412 3.255552 46 H 4.353275 7.438482 6.391900 2.552962 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199572 7.595332 5.774869 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844832 10.138304 7.348471 5.422738 42 H 10.993714 12.213760 13.900983 11.566755 9.466287 43 H 9.610308 11.099073 13.062640 11.485731 9.182444 44 H 5.522588 6.719458 8.685146 7.983132 5.777199 45 H 4.826464 5.503104 7.206581 6.318486 4.272238 46 H 5.800027 6.802175 8.358545 6.287335 3.970839 47 H 5.429673 6.936636 8.818344 7.499749 5.133079 48 H 6.718203 8.072416 9.857033 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371525 6.436927 6.187928 4.651631 4.331889 47 H 4.720231 6.816443 6.074745 4.766736 4.906388 48 H 3.315817 5.104012 4.705297 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6468282527 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069762334 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 2187. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 2187. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000311 0.000005653 0.000002191 2 9 0.000002889 0.000004323 0.000001996 3 9 -0.000002718 -0.000002419 -0.000001294 4 8 -0.000001120 -0.000001335 -0.000000570 5 7 0.000004641 -0.000001197 -0.000000092 6 7 0.000004829 -0.000003758 -0.000000656 7 7 0.000007245 -0.000003232 -0.000000301 8 7 -0.000001403 0.000001303 0.000000121 9 7 -0.000003720 -0.000007419 -0.000003384 10 6 0.000006194 -0.000004697 -0.000001136 11 6 0.000006531 -0.000000671 0.000000464 12 6 0.000003063 0.000000409 0.000000581 13 6 0.000000310 0.000000825 0.000000273 14 6 -0.000001150 0.000003132 0.000001204 15 6 -0.000004037 0.000003406 0.000000831 16 6 -0.000001113 0.000003235 0.000000956 17 6 -0.000000300 0.000004086 0.000001518 18 6 -0.000001243 0.000001620 0.000000797 19 6 -0.000002973 -0.000006045 -0.000002468 20 6 -0.000001613 -0.000000238 -0.000000261 21 6 -0.000000844 -0.000000031 -0.000000103 22 6 -0.000001455 -0.000001807 -0.000000900 23 6 -0.000002819 -0.000003907 -0.000001930 24 6 -0.000003449 -0.000004236 -0.000002155 25 6 -0.000002873 -0.000002396 -0.000001261 26 6 0.000000164 0.000000890 0.000000302 27 6 -0.000001292 -0.000000840 -0.000000458 28 6 -0.000001371 -0.000000762 -0.000000397 29 6 -0.000000060 0.000001051 0.000000349 30 6 0.000001341 0.000002746 0.000001249 31 6 0.000001502 0.000002550 0.000001202 32 1 0.000006572 -0.000006706 -0.000001769 33 1 0.000006881 0.000000836 0.000001195 34 1 -0.000001308 -0.000001158 -0.000000656 35 1 -0.000000100 0.000004735 0.000001836 36 1 0.000000151 0.000004853 0.000001900 37 1 0.000000174 0.000001609 0.000000626 38 1 -0.000000765 -0.000001689 -0.000000738 39 1 -0.000004432 -0.000005883 -0.000002797 40 1 -0.000003525 -0.000002548 -0.000001426 41 1 -0.000002304 -0.000002242 -0.000001166 42 1 -0.000000184 0.000001057 0.000000377 43 1 0.000002410 0.000004165 0.000001893 44 1 0.000004098 0.000002339 0.000001403 45 1 0.000003164 0.000000089 0.000000429 46 1 -0.000005071 0.000001766 0.000000055 47 1 -0.000004992 0.000005045 0.000001329 48 1 -0.000004236 0.000003491 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007419 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000062 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= 5.00D-12 DEPred=-1.07D-11 R=-4.65D-01 Trust test=-4.65D-01 RLast= 7.64D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-8.50487456D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005509 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 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-0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.930381D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103225 6.706972 2 9 0 -1.697978 11.030840 3.033305 3 9 0 2.321169 9.169694 -0.074226 4 8 0 1.177315 8.315315 4.492349 5 7 0 1.079624 11.286679 4.980771 6 7 0 2.365427 11.070346 5.325516 7 7 0 2.158544 13.025078 4.211882 8 7 0 -0.480507 7.326287 6.511769 9 7 0 3.577029 4.014967 12.028580 10 6 0 2.968276 12.140119 4.844124 11 6 0 0.977227 12.448370 4.315570 12 6 0 0.046902 10.313804 5.240854 13 6 0 0.063484 9.133610 4.239506 14 6 0 -1.258123 8.319250 4.395878 15 6 0 -1.262481 7.089570 3.487096 16 6 0 -1.427894 7.895379 5.824322 17 6 0 -2.170509 7.374901 8.072305 18 6 0 -0.877196 7.027852 7.795478 19 6 0 2.820715 4.525120 11.313061 20 6 0 0.069102 6.385311 8.712487 21 6 0 -0.209333 6.270795 10.078603 22 6 0 0.686397 5.659879 10.934080 23 6 0 1.889799 5.153180 10.432550 24 6 0 2.181324 5.264758 9.070363 25 6 0 1.275668 5.875417 8.223199 26 6 0 0.192760 9.629654 2.811896 27 6 0 1.221347 9.171612 1.995017 28 6 0 1.317720 9.627947 0.693637 29 6 0 0.424076 10.533388 0.153382 30 6 0 -0.604297 11.000349 0.960176 31 6 0 -0.697943 10.542402 2.259036 32 1 0 4.028968 12.289483 4.960298 33 1 0 0.037459 12.824263 3.946797 34 1 0 0.991860 7.854071 5.328294 35 1 0 -2.085131 8.975064 4.125299 36 1 0 -2.727332 7.232288 8.982040 37 1 0 -1.127506 6.672639 10.482535 38 1 0 0.464548 5.578028 11.988028 39 1 0 3.110600 4.872167 8.683948 40 1 0 1.494835 5.956575 7.169148 41 1 0 1.937692 8.464736 2.381713 42 1 0 0.534569 10.864829 -0.868151 43 1 0 -1.328845 11.713560 0.596326 44 1 0 -0.907573 10.831513 5.209440 45 1 0 0.199127 9.921041 6.243299 46 1 0 -0.412059 6.452165 3.721678 47 1 0 -2.178008 6.518100 3.627605 48 1 0 -1.197639 7.387392 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849514 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647040 4.215471 4.784556 0.000000 5 N 5.382564 3.401933 5.619258 3.012823 0.000000 6 N 6.201934 4.665517 5.724653 3.113835 1.348680 7 N 7.487653 4.498754 5.767249 4.819060 2.185702 8 N 2.551101 5.225482 7.390729 2.793673 4.523568 9 N 9.328373 12.568339 13.214625 9.002577 10.430074 10 C 7.364340 5.126742 5.782071 4.237972 2.077026 11 C 6.296974 3.287904 5.641472 4.141669 1.342573 12 C 3.966803 2.903794 5.893332 2.414964 1.442444 13 C 3.993437 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789336 2.437352 3.822669 15 C 3.752996 3.991139 5.463742 2.909569 5.033115 16 C 1.731165 4.206404 7.104380 2.955945 4.301179 17 C 1.711870 6.243452 9.474303 4.990830 5.951718 18 C 2.538385 6.275021 8.760666 4.097468 5.467113 19 C 8.171588 11.458504 12.308205 7.974236 9.425919 20 C 3.975442 7.546961 9.488463 4.771018 6.242617 21 C 4.688199 8.631936 10.857578 6.108117 7.266938 22 C 6.059625 9.846558 11.669365 6.984857 8.201060 23 C 6.749035 10.107811 11.256590 6.767031 8.246095 24 C 6.283984 9.205582 9.944425 5.592150 7.362203 25 C 4.971893 7.896578 8.988470 4.458925 6.311380 26 C 5.204099 2.363733 3.615437 2.349630 2.869892 27 C 6.352215 3.613479 2.343370 2.640426 3.661737 28 C 7.503053 4.066521 1.344068 4.021559 4.602999 29 C 7.740916 3.611721 2.347430 4.930908 4.929592 30 C 6.833815 2.344127 3.602726 4.781192 4.368382 31 C 5.531192 1.355778 4.055056 3.669359 3.334896 32 H 8.283827 6.172147 6.164097 4.913746 3.115231 33 H 6.208906 2.657551 5.894050 4.682682 2.125882 34 H 4.138767 4.753322 5.717093 0.972596 3.451271 35 H 2.844880 2.359778 6.090104 3.348664 4.011368 36 H 2.442370 7.132742 10.547837 6.047854 6.851361 37 H 4.410476 8.649299 11.383051 6.625173 7.512003 38 H 6.753047 10.704987 12.721835 8.011615 9.059176 39 H 7.106782 9.642688 9.787622 5.758677 7.680126 40 H 4.915167 7.283366 7.967022 3.581861 5.776799 41 H 6.501281 4.497505 2.583729 2.248396 3.931253 42 H 8.764864 4.498131 2.587612 5.970603 5.889392 43 H 7.269877 2.557583 4.499277 5.745251 5.020589 44 H 3.696777 2.323798 6.411205 3.345479 2.051443 45 H 3.624907 3.890337 6.706617 2.569247 2.057722 46 H 4.223815 4.805384 5.409657 2.567367 5.213728 47 H 3.538376 4.576947 6.401336 3.903327 5.931490 48 H 4.648455 3.724856 4.678742 3.271832 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850207 6.688071 0.000000 9 N 9.807009 12.012285 7.606816 0.000000 10 C 1.318931 1.355931 6.152082 10.863014 0.000000 11 C 2.201372 1.318656 5.760556 11.720571 2.082946 12 C 2.440303 3.587314 3.289170 9.910114 3.468032 13 C 3.198329 4.419680 2.953899 9.960682 4.224035 14 C 4.643583 5.818271 2.463262 10.008182 5.715103 15 C 5.691052 6.889048 3.133076 10.287419 6.726728 16 C 4.971771 6.463460 1.301534 8.865645 6.189096 17 C 6.463426 8.097411 2.300814 7.744383 7.715929 18 C 5.740825 7.617388 1.376349 6.843738 7.045099 19 C 8.882452 11.095697 6.465060 1.159412 9.992853 20 C 6.220468 8.289012 2.455742 5.377783 7.515800 21 C 7.228894 9.254491 3.729599 4.819513 8.482095 22 C 7.971717 10.079748 4.867794 3.501345 9.180851 23 C 7.830764 10.036719 5.070825 2.586424 9.011711 24 C 6.911050 9.155759 4.228669 3.501574 8.108697 25 C 6.047431 8.245471 2.849239 4.820629 7.316389 26 C 3.621376 4.165714 4.409971 11.310405 4.258624 27 C 4.000791 4.543350 5.167454 11.524435 4.470033 28 C 4.963115 4.962412 6.510140 12.848773 5.124635 29 C 5.550508 5.068364 7.178639 13.908676 5.572934 30 C 5.280185 4.722966 6.658396 13.740037 5.398833 31 C 4.366492 4.258732 5.336329 12.503071 4.761988 32 H 2.094528 2.144695 6.883003 10.891853 1.077439 33 H 3.224364 2.146997 6.088934 12.467858 3.140531 34 H 3.497302 5.417273 1.961386 8.143442 4.744560 35 H 5.063418 5.866762 3.314895 10.914416 6.005931 36 H 7.350989 8.954474 3.340554 7.705682 8.581905 37 H 7.624647 9.511714 4.075886 5.620154 8.857790 38 H 8.841265 10.899387 5.825715 3.483151 10.018236 39 H 7.088848 9.347500 4.861802 3.484095 8.221169 40 H 5.505230 7.690883 2.492034 5.632003 6.768529 41 H 3.954509 4.918843 4.919463 10.749415 4.542468 42 H 6.461872 5.754190 8.247113 14.916529 6.338721 43 H 6.035446 5.191744 7.413522 14.629845 6.057309 44 H 3.283754 3.899733 3.763649 10.633796 4.107080 45 H 2.618412 4.195357 2.695686 8.930924 3.814470 46 H 5.622661 7.074708 2.924617 9.531914 6.711138 47 H 6.651966 7.841418 3.442830 10.486301 7.718242 48 H 5.879927 6.795551 4.132800 11.228129 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560218 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365693 2.892099 2.503810 1.499647 2.477764 17 C 7.054175 4.644478 4.772225 3.903890 4.682955 18 C 6.703033 4.263512 4.238400 3.656514 4.326016 19 C 10.730387 8.835982 8.881198 8.881428 9.192095 20 C 7.544418 5.242688 5.249832 4.912715 5.438181 21 C 8.531290 6.309944 6.508855 6.131028 6.725138 22 C 9.485402 7.381110 7.567836 7.321305 7.829413 23 C 9.563996 7.548643 7.585054 7.508317 7.869295 24 C 8.698401 6.686834 6.541440 6.558241 6.809009 25 C 7.652603 5.486667 5.287250 5.200077 5.508814 26 C 3.289618 2.527682 1.516853 2.516191 3.004271 27 C 4.022648 3.635847 2.525830 3.555056 3.567997 28 C 4.603164 4.771013 3.793503 4.696195 4.572112 29 C 4.614861 5.106158 4.334260 5.072570 5.081142 30 C 3.982041 4.384017 3.832055 4.406792 4.702416 31 C 3.266227 3.081929 2.546905 3.134054 3.707948 32 H 3.123146 4.454084 5.118998 6.635861 7.563653 33 H 1.077243 2.824372 3.702334 4.709071 5.898124 34 H 4.704616 2.636452 1.919521 2.479560 3.009406 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918788 5.584674 5.821968 4.936896 5.688635 37 H 8.707492 6.489417 6.815442 6.306805 7.009152 38 H 10.311695 8.253869 8.534788 8.253644 8.805296 39 H 9.001825 7.131097 6.870071 7.025359 7.144787 40 H 7.110150 4.979987 4.552485 4.566404 4.737508 41 H 4.531185 3.894718 2.722396 3.780378 3.654320 42 H 5.438245 6.153161 5.413612 6.115857 6.037395 43 H 4.437419 5.042186 4.676268 5.095383 5.453644 44 H 2.639261 1.086292 2.183255 2.663876 4.134557 45 H 3.272456 1.087350 2.157228 2.846450 4.213096 46 H 6.183631 4.175021 2.772081 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163463 1.088353 48 H 5.818362 4.236233 2.805404 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015045 2.496365 3.708430 1.398897 22 C 5.964672 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791361 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479088 3.709140 1.398283 26 C 3.835223 6.191999 5.722785 10.258275 6.734837 27 C 4.828128 7.187926 6.530309 10.534410 7.363121 28 C 6.071583 8.466918 7.874916 11.877289 8.739319 29 C 6.522917 8.911636 8.507863 12.898899 9.517922 30 C 5.829156 8.135064 7.910534 12.682330 9.047119 31 C 4.500091 6.782006 6.560212 11.426460 7.714713 32 H 7.059180 8.501248 7.732622 10.104592 8.038576 33 H 5.474145 7.182652 7.017644 11.440460 8.010799 34 H 2.470417 4.214235 3.203593 7.088304 3.802828 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825378 2.718499 2.721967 4.570565 2.155806 38 H 6.851476 5.050264 4.634624 2.667530 3.396653 39 H 6.157532 5.876045 4.619403 2.667716 3.397224 40 H 3.756310 4.032628 2.677025 4.580287 2.144395 41 H 4.847978 7.102668 6.268739 9.801493 6.920574 42 H 7.580111 9.971398 9.579871 13.921217 10.586376 43 H 6.474586 8.684620 8.601606 13.555106 9.809004 44 H 3.044618 4.662528 4.599603 9.535455 5.744035 45 H 2.631738 3.929792 3.455180 7.854372 4.314531 46 H 2.745159 4.782420 4.140485 8.473100 5.014396 47 H 2.699098 4.526535 4.395808 9.382187 5.560860 48 H 3.427877 5.713631 5.374976 10.150533 6.475050 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421646 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015526 9.053876 8.999618 7.885120 6.674517 27 C 8.706661 9.619006 9.369449 8.139139 7.046850 28 C 10.083648 11.000491 10.732998 9.484343 8.412940 29 C 10.820394 11.833991 11.694284 10.505186 9.356487 30 C 10.279610 11.387065 11.407706 10.316579 9.085741 31 C 8.923620 10.050463 10.126522 9.085035 7.826054 32 H 8.965759 9.529453 9.243830 8.345848 7.705025 33 H 8.978190 10.028541 10.214777 9.380469 8.252711 34 H 5.149278 6.027655 5.844188 4.703450 3.517967 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909852 4.235148 5.267311 5.289034 4.294292 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863054 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862165 3.383967 2.136468 1.079650 41 H 8.286448 9.087131 8.705439 7.418710 6.423847 42 H 11.894955 12.899891 12.734419 11.525912 10.396927 43 H 10.990477 12.148144 12.253553 11.212387 9.951713 44 H 6.707938 7.877692 8.206682 7.445587 6.197755 45 H 5.310432 6.355970 6.568157 5.796754 4.630984 46 H 6.362743 7.338465 7.212608 6.061683 4.841978 47 H 6.749239 7.894678 8.044708 7.085073 5.784496 48 H 7.780706 8.868328 8.852735 7.736701 6.467160 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138756 5.137776 5.713058 6.259837 6.255396 33 H 3.393766 4.307306 4.736935 4.448323 3.557867 34 H 3.181748 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234983 8.256605 9.528864 9.938502 9.113498 37 H 8.326208 9.154231 10.513587 11.135717 10.472733 38 H 10.034488 10.646448 12.028841 12.830280 12.335214 39 H 8.101140 8.172900 9.469791 10.584772 10.536210 40 H 5.845730 6.097777 7.445978 8.444804 8.270268 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451769 46 H 3.360051 3.611754 4.716647 5.485275 5.324361 47 H 3.995959 4.611083 5.522630 5.913004 5.448146 48 H 2.664147 3.038888 3.795303 4.214924 3.949896 31 32 33 34 35 31 C 0.000000 32 H 5.717761 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388165 5.246163 0.000000 35 H 2.804243 7.004628 4.399271 3.488797 0.000000 36 H 7.763636 9.348647 8.016728 5.250606 5.199771 37 H 9.098655 9.414524 9.050718 5.696815 6.828811 38 H 10.984065 10.350734 10.832900 7.057654 8.936623 39 H 9.377422 8.350181 9.752980 4.963992 8.038076 40 H 7.067339 7.169837 7.724806 2.691137 5.585021 41 H 3.358320 5.064704 5.006580 3.154338 4.414027 42 H 3.376735 6.943435 5.222090 6.904325 5.947149 43 H 2.129379 6.934126 3.784984 6.532446 4.530450 44 H 2.971938 5.153366 2.541340 3.533714 2.451206 45 H 4.131001 4.682231 3.705234 2.395418 3.255554 46 H 4.353285 7.438493 6.391900 2.552948 3.054030 47 H 4.500953 8.579713 6.691627 3.837346 2.508584 48 H 3.199579 7.595336 5.774866 3.652627 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263655 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304006 4.943497 4.291478 0.000000 40 H 4.768723 4.285786 4.942307 2.466020 0.000000 41 H 8.175921 8.844794 10.138271 7.348499 5.422779 42 H 10.993707 12.213722 13.900953 11.566785 9.466321 43 H 9.610294 11.099034 13.062614 11.485772 9.182485 44 H 5.522540 6.719385 8.685106 7.983215 5.777287 45 H 4.826412 5.503017 7.206533 6.318589 4.272359 46 H 5.800042 6.802181 8.358534 6.287260 3.970756 47 H 5.429714 6.936678 8.818362 7.499672 5.132993 48 H 6.718224 8.072424 9.857027 7.990474 5.625071 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478312 7.181642 6.118507 1.767090 0.000000 46 H 3.371539 6.436943 6.187940 4.651630 4.331884 47 H 4.720236 6.816447 6.074746 4.766733 4.906387 48 H 3.315813 5.104020 4.705306 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6471422367 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6072902087 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000011 0.000021 -0.000025 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2991 2888. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000139 0.000005731 0.000002239 2 9 0.000002912 0.000004237 0.000002027 3 9 -0.000002769 -0.000002425 -0.000001233 4 8 -0.000000957 -0.000001359 -0.000000791 5 7 0.000004788 -0.000001336 0.000000388 6 7 0.000004335 -0.000003696 -0.000001199 7 7 0.000007691 -0.000002885 -0.000000211 8 7 -0.000001484 0.000001206 0.000000473 9 7 -0.000003606 -0.000007458 -0.000003305 10 6 0.000006246 -0.000004648 -0.000000989 11 6 0.000006344 -0.000001365 0.000000325 12 6 0.000003270 0.000000824 0.000000656 13 6 0.000000089 0.000000692 0.000000407 14 6 -0.000001075 0.000003251 0.000000946 15 6 -0.000004067 0.000003345 0.000000769 16 6 -0.000000647 0.000003098 0.000001365 17 6 -0.000000198 0.000003956 0.000001466 18 6 -0.000000955 0.000001839 0.000000301 19 6 -0.000003265 -0.000005881 -0.000002684 20 6 -0.000001618 -0.000000252 -0.000000368 21 6 -0.000000895 -0.000000025 -0.000000178 22 6 -0.000001423 -0.000001915 -0.000000841 23 6 -0.000002593 -0.000004021 -0.000001889 24 6 -0.000003397 -0.000004188 -0.000002020 25 6 -0.000003036 -0.000002281 -0.000001275 26 6 0.000000154 0.000000815 0.000000435 27 6 -0.000001240 -0.000000878 -0.000000505 28 6 -0.000001345 -0.000000687 -0.000000543 29 6 -0.000000070 0.000000982 0.000000442 30 6 0.000001386 0.000002741 0.000001210 31 6 0.000001354 0.000002745 0.000001165 32 1 0.000006598 -0.000006705 -0.000001791 33 1 0.000006798 0.000000982 0.000001148 34 1 -0.000001362 -0.000001223 -0.000000539 35 1 -0.000000141 0.000004798 0.000001799 36 1 0.000000083 0.000004871 0.000001865 37 1 0.000000151 0.000001501 0.000000624 38 1 -0.000000797 -0.000001735 -0.000000749 39 1 -0.000004430 -0.000005817 -0.000002785 40 1 -0.000003502 -0.000002505 -0.000001362 41 1 -0.000002282 -0.000002301 -0.000001140 42 1 -0.000000190 0.000001052 0.000000396 43 1 0.000002444 0.000004148 0.000001906 44 1 0.000004050 0.000002360 0.000001398 45 1 0.000003086 0.000000059 0.000000388 46 1 -0.000005031 0.000001777 0.000000082 47 1 -0.000005011 0.000005047 0.000001349 48 1 -0.000004256 0.000003529 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007691 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000310 RMS 0.000000073 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= 4.46D-11 DEPred=-3.93D-11 R=-1.13D+00 Trust test=-1.13D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-1.15413997D-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: 0.46793 0.53207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002920 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 0.00000 2.77040 R32 2.69666 -0.00000 -0.00000 0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 -0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 -0.00000 0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 -0.00000 0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 -0.00000 0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 -0.00000 0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 -0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 -0.00000 -0.00000 -0.00000 2.04058 A1 1.56209 -0.00000 -0.00000 -0.00000 -0.00000 1.56208 A2 1.85429 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 -0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 -0.00000 0.00000 1.88559 A18 1.93273 0.00000 -0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 -0.00000 0.00000 -0.00000 1.92781 A23 1.86739 0.00000 -0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 -0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 -0.00000 0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 -0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 -0.00000 0.00000 1.87956 A30 1.91611 -0.00000 -0.00000 0.00000 -0.00000 1.91611 A31 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 -0.00000 0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 -0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 -0.00000 0.00000 1.92617 A35 1.92875 -0.00000 -0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 -0.00000 0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15095 -0.00000 -0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 -0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 -0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09200 -0.00000 0.00000 -0.00000 0.00000 2.09201 A50 2.07558 -0.00000 -0.00000 0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 -0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 0.00000 2.08994 A55 2.09984 0.00000 -0.00000 0.00000 -0.00000 2.09984 A56 2.09338 0.00000 -0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 -0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 0.00000 2.09335 A62 2.10008 0.00000 -0.00000 0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 -0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 -0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 -0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 -0.00000 0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 -0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 -0.00000 -0.00000 -0.00000 2.06838 A73 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0.00000 -0.00001 -0.85110 D7 -2.93436 0.00000 -0.00001 0.00000 -0.00001 -2.93436 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 -0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 -0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 -0.00000 0.00000 -1.34747 D15 2.79712 0.00000 0.00000 -0.00000 0.00000 2.79713 D16 0.75015 0.00000 0.00000 -0.00000 0.00000 0.75015 D17 1.70791 0.00000 0.00000 -0.00000 0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00000 0.00000 -0.43068 D19 -2.47766 -0.00000 0.00000 -0.00000 0.00000 -2.47766 D20 -0.00287 -0.00000 -0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 -0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 -0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 -0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 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 0.000179 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.673981D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103200 6.706965 2 9 0 -1.697972 11.030851 3.033314 3 9 0 2.321151 9.169683 -0.074235 4 8 0 1.177310 8.315307 4.492343 5 7 0 1.079641 11.286669 4.980770 6 7 0 2.365443 11.070325 5.325508 7 7 0 2.158571 13.025062 4.211879 8 7 0 -0.480507 7.326296 6.511772 9 7 0 3.577040 4.015000 12.028592 10 6 0 2.968299 12.140094 4.844116 11 6 0 0.977250 12.448362 4.315570 12 6 0 0.046912 10.313802 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262498 7.089580 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820722 4.525146 11.313070 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209357 6.270755 10.078597 22 6 0 0.686377 5.659848 10.934076 23 6 0 1.889803 5.153197 10.432557 24 6 0 2.181350 5.264815 9.070378 25 6 0 1.275690 5.875466 8.223211 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995013 28 6 0 1.317708 9.627942 0.693632 29 6 0 0.424067 10.533389 0.153382 30 6 0 -0.604299 11.000356 0.960181 31 6 0 -0.697943 10.542408 2.259040 32 1 0 4.028993 12.289448 4.960286 33 1 0 0.037485 12.824264 3.946802 34 1 0 0.991857 7.854067 5.328291 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727348 7.232251 8.982027 37 1 0 -1.127551 6.672560 10.482521 38 1 0 0.464510 5.577965 11.988018 39 1 0 3.110645 4.872262 8.683970 40 1 0 1.494875 5.956653 7.169166 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534558 10.864830 -0.868151 43 1 0 -1.328845 11.713572 0.596334 44 1 0 -0.907559 10.831519 5.209444 45 1 0 0.199136 9.921037 6.243299 46 1 0 -0.412076 6.452171 3.721667 47 1 0 -2.178027 6.518113 3.627608 48 1 0 -1.197663 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401935 5.619257 3.012822 0.000000 6 N 6.201960 4.665518 5.724651 3.113831 1.348680 7 N 7.487684 4.498758 5.767248 4.819058 2.185702 8 N 2.551101 5.225479 7.390728 2.793671 4.523559 9 N 9.328374 12.568331 13.214630 9.002577 10.430051 10 C 7.364368 5.126744 5.782069 4.237969 2.077026 11 C 6.297005 3.287907 5.641471 4.141668 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752980 3.991136 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990837 5.951741 18 C 2.538386 6.275023 8.760668 4.097471 5.467118 19 C 8.171588 11.458497 12.308210 7.974236 9.425900 20 C 3.975442 7.546960 9.488465 4.771021 6.242613 21 C 4.688198 8.631947 10.857590 6.108131 7.266963 22 C 6.059624 9.846565 11.669377 6.984870 8.201075 23 C 6.749036 10.107806 11.256594 6.767032 8.246080 24 C 6.283986 9.205566 9.944420 5.592137 7.362159 25 C 4.971895 7.896562 8.988463 4.458910 6.311338 26 C 5.204107 2.363733 3.615437 2.349629 2.869892 27 C 6.352218 3.613478 2.343370 2.640425 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930907 4.929592 30 C 6.833822 2.344127 3.602726 4.781191 4.368383 31 C 5.531201 1.355778 4.055056 3.669359 3.334897 32 H 8.283855 6.172149 6.164095 4.913742 3.115231 33 H 6.208939 2.657555 5.894050 4.682682 2.125883 34 H 4.138774 4.753321 5.717093 0.972596 3.451266 35 H 2.844880 2.359779 6.090105 3.348664 4.011368 36 H 2.442369 7.132754 10.547838 6.047862 6.851389 37 H 4.410474 8.649322 11.383070 6.625197 7.512055 38 H 6.753046 10.705000 12.721852 8.011633 9.059206 39 H 7.106784 9.642663 9.787609 5.758653 7.680058 40 H 4.915171 7.283340 7.967004 3.581826 5.776727 41 H 6.501283 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889392 43 H 7.269886 2.557583 4.499277 5.745250 5.020590 44 H 3.696809 2.323796 6.411203 3.345480 2.051443 45 H 3.624935 3.890336 6.706618 2.569249 2.057722 46 H 4.223803 4.805379 5.409647 2.567366 5.213725 47 H 3.538349 4.576947 6.401333 3.903326 5.931490 48 H 4.648440 3.724851 4.678741 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688062 0.000000 9 N 9.806982 12.012254 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862983 0.000000 11 C 2.201372 1.318656 5.760549 11.720546 2.082946 12 C 2.440303 3.587315 3.289164 9.910100 3.468032 13 C 3.198327 4.419680 2.953896 9.960678 4.224034 14 C 4.643581 5.818272 2.463263 10.008185 5.715102 15 C 5.691050 6.889047 3.133086 10.287437 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463448 8.097436 2.300813 7.744383 7.715953 18 C 5.740829 7.617393 1.376349 6.843739 7.045103 19 C 8.882429 11.095671 6.465061 1.159412 9.992826 20 C 6.220464 8.289008 2.455742 5.377784 7.515795 21 C 7.228922 9.254518 3.729601 4.819513 8.482123 22 C 7.971735 10.079765 4.867796 3.501346 9.180870 23 C 7.830746 10.036699 5.070826 2.586424 9.011690 24 C 6.910997 9.155706 4.228669 3.501574 8.108639 25 C 6.047380 8.245422 2.849238 4.820629 7.316336 26 C 3.621374 4.165715 4.409970 11.310403 4.258623 27 C 4.000788 4.543349 5.167453 11.524437 4.470032 28 C 4.963113 4.962412 6.510139 12.848775 5.124634 29 C 5.550507 5.068366 7.178638 13.908675 5.572935 30 C 5.280185 4.722969 6.658394 13.740033 5.398835 31 C 4.366492 4.258734 5.336327 12.503066 4.761989 32 H 2.094528 2.144695 6.882992 10.891818 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497293 5.417267 1.961385 8.143441 4.744552 35 H 5.063416 5.866763 3.314894 10.914416 6.005931 36 H 7.351018 8.954506 3.340553 7.705684 8.581936 37 H 7.624705 9.511773 4.075890 5.620154 8.857851 38 H 8.841301 10.899423 5.825717 3.483152 10.018275 39 H 7.088764 9.347416 4.861800 3.484095 8.221078 40 H 5.505143 7.690802 2.492032 5.632002 6.768440 41 H 3.954505 4.918842 4.919462 10.749418 4.542465 42 H 6.461872 5.754192 8.247112 14.916529 6.338722 43 H 6.035447 5.191747 7.413520 14.629840 6.057311 44 H 3.283754 3.899734 3.763645 10.633783 4.107080 45 H 2.618413 4.195357 2.695678 8.930908 3.814471 46 H 5.622656 7.074703 2.924631 9.531938 6.711132 47 H 6.651963 7.841418 3.442838 10.486319 7.718240 48 H 5.879927 6.795551 4.132809 11.228149 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892103 2.503811 1.499648 2.477763 17 C 7.054199 4.644498 4.772233 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656515 4.326018 19 C 10.730365 8.835970 8.881195 8.881431 9.192112 20 C 7.544415 5.242687 5.249833 4.912716 5.438189 21 C 8.531315 6.309964 6.508868 6.131032 6.725139 22 C 9.485418 7.381123 7.567846 7.321309 7.829418 23 C 9.563979 7.548633 7.585052 7.508320 7.869310 24 C 8.698355 6.686803 6.541426 6.558243 6.809032 25 C 7.652561 5.486636 5.287235 5.200078 5.508836 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022647 3.635847 2.525830 3.555055 3.567994 28 C 4.603163 4.771013 3.793503 4.696193 4.572108 29 C 4.614861 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702336 4.709074 5.898126 34 H 4.704610 2.636449 1.919521 2.479562 3.009413 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918818 5.584697 5.821977 4.936895 5.688623 37 H 8.707546 6.489458 6.815465 6.306811 7.009146 38 H 10.311727 8.253893 8.534804 8.253649 8.805297 39 H 9.001754 7.131050 6.870047 7.025359 7.144817 40 H 7.110079 4.979933 4.552455 4.566403 4.737540 41 H 4.531183 3.894718 2.722396 3.780377 3.654318 42 H 5.438246 6.153161 5.413612 6.115856 6.037390 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183628 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258274 6.734838 27 C 4.828128 7.187929 6.530311 10.534411 7.363122 28 C 6.071582 8.466921 7.874918 11.877291 8.739321 29 C 6.522917 8.911639 8.507864 12.898899 9.517923 30 C 5.829157 8.135070 7.910536 12.682327 9.047119 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059181 8.501271 7.732626 10.104562 8.038569 33 H 5.474151 7.182676 7.017650 11.440441 8.010797 34 H 2.470418 4.214241 3.203596 7.088303 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598732 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851478 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667717 3.397224 40 H 3.756309 4.032633 2.677026 4.580287 2.144395 41 H 4.847977 7.102670 6.268740 9.801497 6.920576 42 H 7.580111 9.971402 9.579873 13.921217 10.586377 43 H 6.474587 8.684626 8.601609 13.555103 9.809004 44 H 3.044625 4.662551 4.599610 9.535443 5.744035 45 H 2.631742 3.929815 3.455186 7.854358 4.314529 46 H 2.745161 4.782415 4.140492 8.473123 5.014409 47 H 2.699095 4.526517 4.395805 9.382203 5.560865 48 H 3.427877 5.713623 5.374979 10.150551 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053885 8.999617 7.885107 6.674504 27 C 8.706673 9.619017 9.369451 8.139130 7.046840 28 C 10.083660 11.000502 10.733000 9.484336 8.412931 29 C 10.820405 11.834001 11.694284 10.505176 9.356477 30 C 10.279621 11.387074 11.407704 10.316567 9.085729 31 C 8.923631 10.050471 10.126519 9.085022 7.826040 32 H 8.965789 9.529473 9.243806 8.345784 7.704968 33 H 8.978214 10.028556 10.214763 9.380429 8.252674 34 H 5.149291 6.027665 5.844188 4.703438 3.517952 35 H 6.802466 8.064201 8.377845 7.511500 6.139669 36 H 2.909849 4.235146 5.267313 5.289038 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087142 8.705443 7.418703 6.423838 42 H 11.894966 12.899901 12.734420 11.525903 10.396918 43 H 10.990487 12.148152 12.253550 11.212374 9.951700 44 H 6.707958 7.877704 8.206673 7.445559 6.197728 45 H 5.310455 6.355984 6.568146 5.796719 4.630947 46 H 6.362748 7.338475 7.212629 6.061714 4.842008 47 H 6.749230 7.894675 8.044722 7.085101 5.784524 48 H 7.780708 8.868335 8.852751 7.736724 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138755 5.137773 5.713057 6.259837 6.255398 33 H 3.393768 4.307307 4.736935 4.448324 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326230 9.154251 10.513607 11.135737 10.472754 38 H 10.034503 10.646464 12.028858 12.830295 12.335229 39 H 8.101118 8.172882 9.469774 10.584753 10.536189 40 H 5.845704 6.097755 7.445958 8.444784 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360045 3.611746 4.716638 5.485266 5.324353 47 H 3.995958 4.611081 5.522628 5.913002 5.448145 48 H 2.664146 3.038889 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717762 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388156 5.246160 0.000000 35 H 2.804243 7.004627 4.399275 3.488797 0.000000 36 H 7.763645 9.348678 8.016758 5.250613 5.199770 37 H 9.098677 9.414587 9.050768 5.696836 6.828815 38 H 10.984079 10.350776 10.832930 7.057670 8.936625 39 H 9.377400 8.350080 9.752919 4.963971 8.038073 40 H 7.067314 7.169742 7.724746 2.691102 5.585017 41 H 3.358320 5.064701 5.006581 3.154339 4.414026 42 H 3.376735 6.943436 5.222091 6.904325 5.947149 43 H 2.129379 6.934128 3.784987 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533713 2.451207 45 H 4.131001 4.682232 3.705234 2.395415 3.255552 46 H 4.353279 7.438486 6.391898 2.552956 3.054030 47 H 4.500953 8.579711 6.691631 3.837350 2.508586 48 H 3.199575 7.595335 5.774867 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304011 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844813 10.138287 7.348483 5.422756 42 H 10.993711 12.213742 13.900969 11.566768 9.466302 43 H 9.610302 11.099055 13.062628 11.485750 9.182463 44 H 5.522567 6.719426 8.685129 7.983173 5.777241 45 H 4.826439 5.503063 7.206559 6.318536 4.272296 46 H 5.800035 6.802178 8.358540 6.287299 3.970800 47 H 5.429692 6.936655 8.818352 7.499711 5.133038 48 H 6.718213 8.072419 9.857030 7.990504 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651631 4.331887 47 H 4.720233 6.816445 6.074745 4.766735 4.906387 48 H 3.315816 5.104015 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 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 3134.6469692874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071172646 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000006 -0.000011 0.000013 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2726 373. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000092 0.000005706 0.000002182 2 9 0.000002892 0.000004300 0.000002011 3 9 -0.000002728 -0.000002426 -0.000001283 4 8 -0.000001079 -0.000001346 -0.000000642 5 7 0.000004729 -0.000001141 0.000000018 6 7 0.000004690 -0.000003751 -0.000000829 7 7 0.000007273 -0.000003067 -0.000000318 8 7 -0.000001491 0.000001248 0.000000370 9 7 -0.000003603 -0.000007489 -0.000003283 10 6 0.000006259 -0.000004795 -0.000001016 11 6 0.000006405 -0.000000914 0.000000415 12 6 0.000003101 0.000000527 0.000000608 13 6 0.000000272 0.000000821 0.000000312 14 6 -0.000001124 0.000003169 0.000001083 15 6 -0.000004038 0.000003372 0.000000802 16 6 -0.000000906 0.000003179 0.000001096 17 6 -0.000000164 0.000004004 0.000001520 18 6 -0.000001090 0.000001693 0.000000568 19 6 -0.000003296 -0.000005836 -0.000002755 20 6 -0.000001656 -0.000000218 -0.000000329 21 6 -0.000000826 -0.000000044 -0.000000145 22 6 -0.000001357 -0.000001885 -0.000000898 23 6 -0.000002684 -0.000003986 -0.000001844 24 6 -0.000003448 -0.000004226 -0.000002028 25 6 -0.000002940 -0.000002360 -0.000001226 26 6 0.000000160 0.000000866 0.000000327 27 6 -0.000001299 -0.000000840 -0.000000460 28 6 -0.000001387 -0.000000727 -0.000000426 29 6 -0.000000054 0.000001020 0.000000378 30 6 0.000001361 0.000002741 0.000001238 31 6 0.000001491 0.000002582 0.000001197 32 1 0.000006609 -0.000006693 -0.000001779 33 1 0.000006908 0.000000869 0.000001199 34 1 -0.000001321 -0.000001180 -0.000000618 35 1 -0.000000126 0.000004763 0.000001826 36 1 0.000000116 0.000004859 0.000001892 37 1 0.000000153 0.000001573 0.000000631 38 1 -0.000000783 -0.000001701 -0.000000772 39 1 -0.000004449 -0.000005846 -0.000002795 40 1 -0.000003512 -0.000002531 -0.000001404 41 1 -0.000002301 -0.000002259 -0.000001161 42 1 -0.000000188 0.000001055 0.000000385 43 1 0.000002416 0.000004165 0.000001895 44 1 0.000004095 0.000002339 0.000001403 45 1 0.000003139 0.000000082 0.000000409 46 1 -0.000005066 0.000001777 0.000000064 47 1 -0.000005004 0.000005044 0.000001338 48 1 -0.000004244 0.000003504 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007489 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000101 RMS 0.000000020 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= -6.87D-11 DEPred=-3.67D-11 R= 1.87D+00 Trust test= 1.87D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-4.29632731D-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= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000993 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.348270D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902575 8.103209 6.706967 2 9 0 -1.697974 11.030847 3.033311 3 9 0 2.321157 9.169687 -0.074233 4 8 0 1.177312 8.315310 4.492345 5 7 0 1.079635 11.286673 4.980770 6 7 0 2.365438 11.070332 5.325509 7 7 0 2.158561 13.025068 4.211879 8 7 0 -0.480506 7.326293 6.511772 9 7 0 3.577035 4.014988 12.028588 10 6 0 2.968291 12.140103 4.844117 11 6 0 0.977242 12.448365 4.315570 12 6 0 0.046909 10.313803 5.240855 13 6 0 0.063484 9.133609 4.239505 14 6 0 -1.258126 8.319255 4.395880 15 6 0 -1.262492 7.089577 3.487095 16 6 0 -1.427895 7.895380 5.824323 17 6 0 -2.170516 7.374884 8.072300 18 6 0 -0.877199 7.027848 7.795478 19 6 0 2.820719 4.525137 11.313067 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209349 6.270769 10.078599 22 6 0 0.686383 5.659858 10.934077 23 6 0 1.889801 5.153191 10.432555 24 6 0 2.181341 5.264796 9.070373 25 6 0 1.275683 5.875449 8.223207 26 6 0 0.192758 9.629654 2.811895 27 6 0 1.221341 9.171609 1.995014 28 6 0 1.317712 9.627944 0.693633 29 6 0 0.424070 10.533389 0.153382 30 6 0 -0.604299 11.000353 0.960179 31 6 0 -0.697943 10.542406 2.259039 32 1 0 4.028984 12.289461 4.960288 33 1 0 0.037475 12.824264 3.946801 34 1 0 0.991859 7.854069 5.328292 35 1 0 -2.085133 8.975072 4.125304 36 1 0 -2.727342 7.232263 8.982031 37 1 0 -1.127536 6.672587 10.482526 38 1 0 0.464522 5.577985 11.988021 39 1 0 3.110630 4.872229 8.683963 40 1 0 1.494862 5.956626 7.169160 41 1 0 1.937683 8.464729 2.381707 42 1 0 0.534561 10.864829 -0.868151 43 1 0 -1.328845 11.713568 0.596331 44 1 0 -0.907563 10.831517 5.209443 45 1 0 0.199134 9.921039 6.243299 46 1 0 -0.412070 6.452169 3.721671 47 1 0 -2.178020 6.518108 3.627608 48 1 0 -1.197655 7.387401 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849524 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382583 3.401934 5.619257 3.012822 0.000000 6 N 6.201952 4.665517 5.724651 3.113833 1.348680 7 N 7.487674 4.498756 5.767249 4.819059 2.185702 8 N 2.551101 5.225480 7.390729 2.793672 4.523563 9 N 9.328373 12.568334 13.214630 9.002578 10.430061 10 C 7.364359 5.126743 5.782069 4.237970 2.077026 11 C 6.296994 3.287905 5.641472 4.141669 1.342573 12 C 3.966821 2.903794 5.893332 2.414965 1.442444 13 C 3.993444 2.856072 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752985 3.991137 5.463739 2.909569 5.033114 16 C 1.731165 4.206406 7.104379 2.955946 4.301181 17 C 1.711870 6.243458 9.474304 4.990835 5.951734 18 C 2.538386 6.275022 8.760667 4.097470 5.467117 19 C 8.171588 11.458500 12.308209 7.974237 9.425908 20 C 3.975442 7.546960 9.488465 4.771020 6.242615 21 C 4.688199 8.631943 10.857586 6.108127 7.266955 22 C 6.059624 9.846563 11.669373 6.984866 8.201071 23 C 6.749035 10.107808 11.256593 6.767033 8.246086 24 C 6.283985 9.205572 9.944423 5.592142 7.362175 25 C 4.971894 7.896568 8.988466 4.458916 6.311353 26 C 5.204104 2.363733 3.615437 2.349629 2.869892 27 C 6.352217 3.613478 2.343370 2.640426 3.661736 28 C 7.503054 4.066521 1.344068 4.021558 4.602999 29 C 7.740919 3.611721 2.347430 4.930908 4.929592 30 C 6.833819 2.344127 3.602726 4.781191 4.368382 31 C 5.531198 1.355778 4.055056 3.669359 3.334896 32 H 8.283846 6.172147 6.164095 4.913744 3.115231 33 H 6.208927 2.657554 5.894052 4.682683 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451268 35 H 2.844880 2.359778 6.090104 3.348664 4.011368 36 H 2.442370 7.132749 10.547837 6.047860 6.851380 37 H 4.410475 8.649314 11.383064 6.625189 7.512038 38 H 6.753046 10.704996 12.721847 8.011628 9.059197 39 H 7.106784 9.642672 9.787615 5.758662 7.680083 40 H 4.915169 7.283349 7.967011 3.581838 5.776752 41 H 6.501282 4.497505 2.583729 2.248396 3.931252 42 H 8.764866 4.498131 2.587612 5.970603 5.889392 43 H 7.269882 2.557583 4.499277 5.745250 5.020589 44 H 3.696798 2.323797 6.411204 3.345480 2.051443 45 H 3.624926 3.890336 6.706617 2.569249 2.057722 46 H 4.223807 4.805381 5.409650 2.567366 5.213726 47 H 3.538358 4.576947 6.401334 3.903327 5.931490 48 H 4.648445 3.724852 4.678741 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850201 6.688066 0.000000 9 N 9.806994 12.012267 7.606816 0.000000 10 C 1.318931 1.355931 6.152076 10.862997 0.000000 11 C 2.201372 1.318656 5.760551 11.720556 2.082946 12 C 2.440303 3.587314 3.289166 9.910106 3.468032 13 C 3.198327 4.419680 2.953898 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691050 6.889047 3.133082 10.287431 6.726726 16 C 4.971772 6.463463 1.301534 8.865646 6.189098 17 C 6.463442 8.097428 2.300813 7.744383 7.715945 18 C 5.740829 7.617392 1.376349 6.843739 7.045103 19 C 8.882439 11.095682 6.465060 1.159412 9.992838 20 C 6.220467 8.289010 2.455742 5.377784 7.515798 21 C 7.228914 9.254510 3.729600 4.819513 8.482115 22 C 7.971731 10.079761 4.867795 3.501345 9.180866 23 C 7.830754 10.036707 5.070826 2.586424 9.011699 24 C 6.911017 9.155726 4.228669 3.501574 8.108661 25 C 6.047399 8.245440 2.849238 4.820629 7.316356 26 C 3.621374 4.165714 4.409970 11.310404 4.258623 27 C 4.000788 4.543349 5.167453 11.524437 4.470032 28 C 4.963113 4.962412 6.510140 12.848775 5.124634 29 C 5.550506 5.068365 7.178638 13.908676 5.572934 30 C 5.280184 4.722967 6.658395 13.740035 5.398833 31 C 4.366491 4.258733 5.336328 12.503068 4.761988 32 H 2.094528 2.144695 6.882997 10.891833 1.077439 33 H 3.224364 2.146997 6.088930 12.467844 3.140531 34 H 3.497296 5.417269 1.961385 8.143442 4.744555 35 H 5.063416 5.866762 3.314894 10.914416 6.005931 36 H 7.351009 8.954496 3.340553 7.705683 8.581926 37 H 7.624687 9.511754 4.075889 5.620154 8.857832 38 H 8.841291 10.899413 5.825716 3.483151 10.018264 39 H 7.088794 9.347446 4.861801 3.484094 8.221111 40 H 5.505174 7.690830 2.492033 5.632002 6.768471 41 H 3.954506 4.918843 4.919463 10.749418 4.542466 42 H 6.461871 5.754192 8.247112 14.916530 6.338721 43 H 6.035446 5.191746 7.413521 14.629843 6.057309 44 H 3.283754 3.899733 3.763646 10.633787 4.107080 45 H 2.618413 4.195357 2.695681 8.930914 3.814471 46 H 5.622658 7.074705 2.924626 9.531930 6.711134 47 H 6.651964 7.841418 3.442835 10.486312 7.718240 48 H 5.879927 6.795552 4.132806 11.228142 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503811 1.499647 2.477763 17 C 7.054191 4.644491 4.772230 3.903890 4.682949 18 C 6.703037 4.263516 4.238402 3.656515 4.326017 19 C 10.730374 8.835974 8.881196 8.881430 9.192106 20 C 7.544417 5.242688 5.249833 4.912716 5.438186 21 C 8.531307 6.309958 6.508864 6.131030 6.725138 22 C 9.485413 7.381119 7.567843 7.321307 7.829416 23 C 9.563986 7.548637 7.585053 7.508319 7.869305 24 C 8.698372 6.686814 6.541431 6.558242 6.809024 25 C 7.652576 5.486647 5.287240 5.200078 5.508829 26 C 3.289618 2.527682 1.516853 2.516190 3.004270 27 C 4.022648 3.635847 2.525830 3.555055 3.567995 28 C 4.603164 4.771013 3.793503 4.696194 4.572110 29 C 4.614861 5.106158 4.334260 5.072569 5.081139 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702336 4.709073 5.898125 34 H 4.704612 2.636450 1.919521 2.479561 3.009411 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918808 5.584690 5.821974 4.936895 5.688627 37 H 8.707528 6.489445 6.815458 6.306808 7.009148 38 H 10.311717 8.253885 8.534799 8.253647 8.805296 39 H 9.001779 7.131066 6.870056 7.025359 7.144807 40 H 7.110104 4.979952 4.552465 4.566404 4.737529 41 H 4.531184 3.894718 2.722396 3.780377 3.654319 42 H 5.438246 6.153161 5.413612 6.115856 6.037392 43 H 4.437420 5.042186 4.676268 5.095383 5.453641 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183629 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714136 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192003 5.722787 10.258275 6.734838 27 C 4.828128 7.187928 6.530311 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739321 29 C 6.522917 8.911638 8.507864 12.898899 9.517923 30 C 5.829157 8.135067 7.910536 12.682329 9.047119 31 C 4.500092 6.782010 6.560213 11.426458 7.714713 32 H 7.059181 8.501264 7.732626 10.104575 8.038573 33 H 5.474149 7.182668 7.017648 11.440448 8.010798 34 H 2.470418 4.214240 3.203596 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580287 2.144395 41 H 4.847977 7.102669 6.268740 9.801497 6.920576 42 H 7.580111 9.971400 9.579872 13.921218 10.586377 43 H 6.474586 8.684624 8.601608 13.555104 9.809004 44 H 3.044622 4.662543 4.599608 9.535447 5.744035 45 H 2.631741 3.929808 3.455185 7.854363 4.314530 46 H 2.745160 4.782417 4.140490 8.473115 5.014405 47 H 2.699096 4.526522 4.395806 9.382197 5.560863 48 H 3.427877 5.713626 5.374978 10.150545 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015534 9.053882 8.999618 7.885112 6.674509 27 C 8.706669 9.619014 9.369451 8.139134 7.046844 28 C 10.083656 11.000499 10.733000 9.484339 8.412934 29 C 10.820402 11.833998 11.694285 10.505180 9.356481 30 C 10.279617 11.387071 11.407705 10.316572 9.085733 31 C 8.923627 10.050469 10.126520 9.085027 7.826045 32 H 8.965781 9.529469 9.243817 8.345808 7.704989 33 H 8.978206 10.028551 10.214768 9.380444 8.252687 34 H 5.149287 6.027662 5.844189 4.703443 3.517958 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909850 4.235146 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286456 9.087139 8.705443 7.418706 6.423841 42 H 11.894963 12.899898 12.734420 11.525907 10.396921 43 H 10.990484 12.148150 12.253551 11.212379 9.951705 44 H 6.707951 7.877700 8.206676 7.445569 6.197737 45 H 5.310448 6.355980 6.568150 5.796731 4.630960 46 H 6.362746 7.338472 7.212622 6.061704 4.841998 47 H 6.749232 7.894675 8.044717 7.085091 5.784514 48 H 7.780707 8.868332 8.852746 7.736717 6.467175 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138755 5.137773 5.713056 6.259836 6.255396 33 H 3.393768 4.307308 4.736936 4.448325 3.557869 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234987 8.256608 9.528866 9.938505 9.113502 37 H 8.326223 9.154244 10.513600 11.135730 10.472747 38 H 10.034498 10.646459 12.028853 12.830291 12.335224 39 H 8.101126 8.172889 9.469781 10.584760 10.536196 40 H 5.845713 6.097763 7.445966 8.444791 8.270254 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716641 5.485269 5.324356 47 H 3.995959 4.611082 5.522628 5.913002 5.448146 48 H 2.664147 3.038889 3.795302 4.214921 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717761 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388159 5.246162 0.000000 35 H 2.804243 7.004627 4.399274 3.488797 0.000000 36 H 7.763642 9.348669 8.016747 5.250611 5.199770 37 H 9.098669 9.414568 9.050751 5.696829 6.828814 38 H 10.984074 10.350765 10.832920 7.057665 8.936624 39 H 9.377408 8.350117 9.752941 4.963979 8.038074 40 H 7.067323 7.169776 7.724767 2.691114 5.585019 41 H 3.358320 5.064701 5.006582 3.154339 4.414026 42 H 3.376735 6.943434 5.222092 6.904325 5.947149 43 H 2.129379 6.934126 3.784986 6.532446 4.530450 44 H 2.971937 5.153366 2.541339 3.533713 2.451206 45 H 4.131001 4.682232 3.705234 2.395416 3.255553 46 H 4.353281 7.438489 6.391899 2.552953 3.054030 47 H 4.500953 8.579712 6.691629 3.837349 2.508585 48 H 3.199576 7.595335 5.774867 3.652633 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263648 0.000000 38 H 4.686215 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844807 10.138282 7.348489 5.422765 42 H 10.993709 12.213736 13.900964 11.566775 9.466309 43 H 9.610299 11.099047 13.062624 11.485758 9.182471 44 H 5.522558 6.719412 8.685122 7.983187 5.777257 45 H 4.826431 5.503048 7.206551 6.318554 4.272317 46 H 5.800037 6.802179 8.358538 6.287286 3.970785 47 H 5.429698 6.936662 8.818354 7.499698 5.133022 48 H 6.718216 8.072421 9.857029 7.990494 5.625092 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371533 6.436936 6.187935 4.651630 4.331886 47 H 4.720234 6.816445 6.074745 4.766734 4.906387 48 H 3.315815 5.104017 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470252697 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071732447 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000002 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3054 754. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2020 78. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000053 0.000005689 0.000002216 2 9 0.000002897 0.000004288 0.000002020 3 9 -0.000002755 -0.000002421 -0.000001257 4 8 -0.000001048 -0.000001346 -0.000000673 5 7 0.000004750 -0.000001303 0.000000164 6 7 0.000004531 -0.000003692 -0.000000953 7 7 0.000007482 -0.000003007 -0.000000293 8 7 -0.000001468 0.000001288 0.000000324 9 7 -0.000003599 -0.000007473 -0.000003284 10 6 0.000006227 -0.000004725 -0.000001037 11 6 0.000006438 -0.000001040 0.000000432 12 6 0.000003179 0.000000632 0.000000620 13 6 0.000000217 0.000000764 0.000000361 14 6 -0.000001120 0.000003198 0.000001055 15 6 -0.000004049 0.000003374 0.000000804 16 6 -0.000000822 0.000003138 0.000001167 17 6 -0.000000276 0.000004009 0.000001536 18 6 -0.000001076 0.000001744 0.000000441 19 6 -0.000003382 -0.000005792 -0.000002826 20 6 -0.000001632 -0.000000245 -0.000000315 21 6 -0.000000876 -0.000000057 -0.000000069 22 6 -0.000001299 -0.000001944 -0.000000916 23 6 -0.000002594 -0.000004032 -0.000001814 24 6 -0.000003441 -0.000004213 -0.000001923 25 6 -0.000002885 -0.000002356 -0.000001268 26 6 0.000000160 0.000000839 0.000000378 27 6 -0.000001256 -0.000000869 -0.000000497 28 6 -0.000001353 -0.000000727 -0.000000486 29 6 -0.000000066 0.000001015 0.000000404 30 6 0.000001370 0.000002746 0.000001217 31 6 0.000001416 0.000002660 0.000001169 32 1 0.000006586 -0.000006698 -0.000001789 33 1 0.000006831 0.000000916 0.000001166 34 1 -0.000001335 -0.000001189 -0.000000605 35 1 -0.000000123 0.000004770 0.000001817 36 1 0.000000109 0.000004856 0.000001884 37 1 0.000000140 0.000001546 0.000000619 38 1 -0.000000808 -0.000001717 -0.000000775 39 1 -0.000004450 -0.000005809 -0.000002799 40 1 -0.000003512 -0.000002501 -0.000001404 41 1 -0.000002295 -0.000002275 -0.000001151 42 1 -0.000000186 0.000001053 0.000000389 43 1 0.000002430 0.000004158 0.000001905 44 1 0.000004071 0.000002348 0.000001402 45 1 0.000003121 0.000000070 0.000000403 46 1 -0.000005052 0.000001772 0.000000069 47 1 -0.000005004 0.000005047 0.000001341 48 1 -0.000004246 0.000003512 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007482 RMS 0.000002795 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 0.000000040 Search for a local minimum. Step number 237 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 237 DE= -1.23D-11 DEPred=-1.35D-12 R= 9.11D+00 Trust test= 9.11D+00 RLast= 2.60D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-3.93197203D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003861 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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-0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000237 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-1.909937D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103176 6.706958 2 9 0 -1.697965 11.030863 3.033324 3 9 0 2.321132 9.169673 -0.074246 4 8 0 1.177306 8.315298 4.492336 5 7 0 1.079657 11.286660 4.980767 6 7 0 2.365460 11.070305 5.325496 7 7 0 2.158595 13.025047 4.211875 8 7 0 -0.480507 7.326304 6.511776 9 7 0 3.577047 4.015032 12.028605 10 6 0 2.968320 12.140071 4.844104 11 6 0 0.977271 12.448355 4.315572 12 6 0 0.046923 10.313799 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258132 8.319263 4.395883 15 6 0 -1.262514 7.089590 3.487092 16 6 0 -1.427899 7.895381 5.824325 17 6 0 -2.170531 7.374850 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820728 4.525171 11.313081 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209380 6.270716 10.078591 22 6 0 0.686355 5.659816 10.934072 23 6 0 1.889806 5.153213 10.432564 24 6 0 2.181374 5.264871 9.070393 25 6 0 1.275712 5.875513 8.223223 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995007 28 6 0 1.317696 9.627938 0.693627 29 6 0 0.424059 10.533392 0.153382 30 6 0 -0.604301 11.000363 0.960186 31 6 0 -0.697942 10.542415 2.259045 32 1 0 4.029017 12.289417 4.960267 33 1 0 0.037506 12.824266 3.946811 34 1 0 0.991856 7.854063 5.328287 35 1 0 -2.085135 8.975088 4.125315 36 1 0 -2.727363 7.232215 8.982015 37 1 0 -1.127595 6.672482 10.482508 38 1 0 0.464471 5.577902 11.988008 39 1 0 3.110689 4.872354 8.683994 40 1 0 1.494915 5.956730 7.169185 41 1 0 1.937666 8.464713 2.381694 42 1 0 0.534547 10.864833 -0.868151 43 1 0 -1.328843 11.713585 0.596343 44 1 0 -0.907545 10.831522 5.209449 45 1 0 0.199149 9.921032 6.243299 46 1 0 -0.412093 6.452176 3.721656 47 1 0 -2.178044 6.518126 3.627611 48 1 0 -1.197686 7.387419 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849542 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382620 3.401933 5.619257 3.012822 0.000000 6 N 6.201987 4.665515 5.724646 3.113829 1.348680 7 N 7.487713 4.498756 5.767249 4.819058 2.185702 8 N 2.551101 5.225475 7.390729 2.793670 4.523552 9 N 9.328374 12.568323 13.214638 9.002578 10.430031 10 C 7.364397 5.126742 5.782065 4.237967 2.077026 11 C 6.297033 3.287906 5.641473 4.141669 1.342573 12 C 3.966855 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789333 2.437351 3.822668 15 C 3.752965 3.991135 5.463734 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955947 4.301186 17 C 1.711870 6.243470 9.474305 4.990844 5.951764 18 C 2.538386 6.275025 8.760670 4.097475 5.467124 19 C 8.171589 11.458490 12.308217 7.974237 9.425882 20 C 3.975443 7.546958 9.488469 4.771024 6.242611 21 C 4.688198 8.631956 10.857603 6.108147 7.266988 22 C 6.059623 9.846571 11.669390 6.984883 8.201092 23 C 6.749036 10.107801 11.256600 6.767034 8.246066 24 C 6.283988 9.205550 9.944417 5.592126 7.362117 25 C 4.971897 7.896547 8.988459 4.458896 6.311297 26 C 5.204114 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929592 30 C 6.833829 2.344127 3.602726 4.781191 4.368382 31 C 5.531210 1.355778 4.055056 3.669358 3.334896 32 H 8.283883 6.172146 6.164089 4.913740 3.115231 33 H 6.208967 2.657557 5.894056 4.682685 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451261 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132764 10.547839 6.047870 6.851417 37 H 4.410473 8.649344 11.383089 6.625222 7.512107 38 H 6.753044 10.705012 12.721870 8.011652 9.059238 39 H 7.106786 9.642637 9.787600 5.758631 7.679993 40 H 4.915175 7.283313 7.966989 3.581792 5.776657 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889391 43 H 7.269893 2.557584 4.499277 5.745250 5.020589 44 H 3.696838 2.323795 6.411203 3.345480 2.051442 45 H 3.624964 3.890335 6.706618 2.569250 2.057722 46 H 4.223790 4.805377 5.409638 2.567364 5.213724 47 H 3.538324 4.576948 6.401330 3.903326 5.931490 48 H 4.648425 3.724847 4.678740 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850189 6.688055 0.000000 9 N 9.806962 12.012229 7.606818 0.000000 10 C 1.318931 1.355931 6.152065 10.862959 0.000000 11 C 2.201372 1.318656 5.760542 11.720523 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198324 4.419680 2.953894 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133095 10.287454 6.726723 16 C 4.971775 6.463468 1.301534 8.865647 6.189102 17 C 6.463473 8.097460 2.300813 7.744384 7.715978 18 C 5.740837 7.617400 1.376349 6.843739 7.045110 19 C 8.882411 11.095649 6.465062 1.159412 9.992805 20 C 6.220463 8.289005 2.455742 5.377784 7.515794 21 C 7.228953 9.254547 3.729603 4.819513 8.482156 22 C 7.971757 10.079785 4.867798 3.501345 9.180893 23 C 7.830732 10.036682 5.070827 2.586423 9.011674 24 C 6.910948 9.155657 4.228669 3.501574 8.108587 25 C 6.047333 8.245377 2.849237 4.820629 7.316288 26 C 3.621370 4.165714 4.409968 11.310401 4.258620 27 C 4.000784 4.543349 5.167453 11.524440 4.470028 28 C 4.963108 4.962412 6.510139 12.848779 5.124630 29 C 5.550502 5.068366 7.178637 13.908677 5.572931 30 C 5.280180 4.722968 6.658393 13.740031 5.398831 31 C 4.366488 4.258734 5.336325 12.503062 4.761986 32 H 2.094528 2.144695 6.882985 10.891792 1.077439 33 H 3.224364 2.146996 6.088922 12.467813 3.140531 34 H 3.497286 5.417263 1.961385 8.143442 4.744546 35 H 5.063414 5.866763 3.314893 10.914415 6.005930 36 H 7.351049 8.954537 3.340553 7.705684 8.581968 37 H 7.624765 9.511833 4.075894 5.620153 8.857915 38 H 8.841342 10.899462 5.825720 3.483151 10.018318 39 H 7.088686 9.347338 4.861799 3.484095 8.220994 40 H 5.505060 7.690725 2.492029 5.632001 6.768355 41 H 3.954501 4.918843 4.919463 10.749425 4.542462 42 H 6.461867 5.754192 8.247112 14.916532 6.338718 43 H 6.035443 5.191746 7.413519 14.629836 6.057308 44 H 3.283755 3.899733 3.763638 10.633766 4.107080 45 H 2.618415 4.195357 2.695668 8.930891 3.814472 46 H 5.622652 7.074701 2.924645 9.531963 6.711128 47 H 6.651960 7.841418 3.442847 10.486337 7.718238 48 H 5.879925 6.795551 4.132818 11.228169 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892107 2.503813 1.499648 2.477763 17 C 7.054221 4.644517 4.772241 3.903889 4.682938 18 C 6.703044 4.263523 4.238406 3.656516 4.326020 19 C 10.730345 8.835956 8.881192 8.881434 9.192128 20 C 7.544412 5.242684 5.249833 4.912718 5.438197 21 C 8.531339 6.309983 6.508881 6.131035 6.725140 22 C 9.485433 7.381134 7.567855 7.321312 7.829423 23 C 9.563964 7.548623 7.585050 7.508323 7.869325 24 C 8.698312 6.686772 6.541412 6.558244 6.809055 25 C 7.652520 5.486604 5.287220 5.200079 5.508858 26 C 3.289618 2.527682 1.516853 2.516189 3.004267 27 C 4.022648 3.635847 2.525830 3.555054 3.567991 28 C 4.603165 4.771013 3.793503 4.696192 4.572105 29 C 4.614862 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702339 4.709076 5.898128 34 H 4.704607 2.636446 1.919520 2.479564 3.009419 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918846 5.584720 5.821986 4.936894 5.688612 37 H 8.707598 6.489499 6.815489 6.306816 7.009139 38 H 10.311759 8.253916 8.534819 8.253653 8.805297 39 H 9.001687 7.131002 6.870024 7.025360 7.144847 40 H 7.110011 4.979878 4.552425 4.566403 4.737573 41 H 4.531185 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037386 43 H 4.437422 5.042186 4.676268 5.095382 5.453637 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183626 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734839 27 C 4.828127 7.187933 6.530313 10.534415 7.363125 28 C 6.071582 8.466924 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517925 30 C 5.829158 8.135075 7.910538 12.682325 9.047120 31 C 4.500094 6.782020 6.560216 11.426453 7.714713 32 H 7.059185 8.501297 7.732634 10.104540 8.038569 33 H 5.474156 7.182697 7.017655 11.440421 8.010794 34 H 2.470420 4.214248 3.203601 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718490 2.721969 4.570563 2.155807 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157530 5.876049 4.619403 2.667716 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801503 6.920580 42 H 7.580110 9.971404 9.579875 13.921219 10.586379 43 H 6.474588 8.684632 8.601610 13.555099 9.809004 44 H 3.044629 4.662571 4.599614 9.535428 5.744032 45 H 2.631746 3.929839 3.455192 7.854342 4.314525 46 H 2.745162 4.782409 4.140498 8.473146 5.014422 47 H 2.699093 4.526500 4.395804 9.382220 5.560871 48 H 3.427876 5.713615 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015550 9.053895 8.999617 7.885096 6.674492 27 C 8.706686 9.619029 9.369455 8.139123 7.046831 28 C 10.083672 11.000514 10.733004 9.484330 8.412924 29 C 10.820417 11.834012 11.694286 10.505169 9.356468 30 C 10.279632 11.387083 11.407703 10.316556 9.085717 31 C 8.923642 10.050480 10.126517 9.085009 7.826027 32 H 8.965825 9.529499 9.243791 8.345728 7.704917 33 H 8.978234 10.028568 10.214748 9.380391 8.252638 34 H 5.149305 6.027676 5.844190 4.703428 3.517939 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289041 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087156 8.705449 7.418698 6.423831 42 H 11.894978 12.899912 12.734422 11.525896 10.396910 43 H 10.990498 12.148160 12.253548 11.212362 9.951688 44 H 6.707974 7.877713 8.206661 7.445530 6.197699 45 H 5.310477 6.355996 6.568133 5.796682 4.630909 46 H 6.362753 7.338485 7.212651 6.061745 4.842038 47 H 6.749222 7.894673 8.044737 7.085130 5.784552 48 H 7.780711 8.868342 8.852768 7.736748 6.467203 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138751 5.137768 5.713051 6.259832 6.255393 33 H 3.393772 4.307312 4.736941 4.448330 3.557874 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256613 9.528871 9.938511 9.113511 37 H 8.326253 9.154272 10.513627 11.135757 10.472775 38 H 10.034519 10.646482 12.028875 12.830312 12.335243 39 H 8.101098 8.172867 9.469761 10.584738 10.536169 40 H 5.845679 6.097734 7.445940 8.444765 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360040 3.611739 4.716630 5.485258 5.324347 47 H 3.995958 4.611079 5.522625 5.913000 5.448144 48 H 2.664146 3.038888 3.795299 4.214917 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416208 5.388150 5.246159 0.000000 35 H 2.804244 7.004625 4.399277 3.488798 0.000000 36 H 7.763652 9.348712 8.016783 5.250621 5.199769 37 H 9.098698 9.414656 9.050814 5.696858 6.828819 38 H 10.984094 10.350825 10.832956 7.057686 8.936627 39 H 9.377378 8.349988 9.752859 4.963951 8.038070 40 H 7.067291 7.169653 7.724687 2.691068 5.585015 41 H 3.358320 5.064696 5.006586 3.154339 4.414026 42 H 3.376735 6.943430 5.222097 6.904326 5.947149 43 H 2.129379 6.934124 3.784991 6.532446 4.530451 44 H 2.971935 5.153367 2.541339 3.533710 2.451207 45 H 4.131001 4.682233 3.705233 2.395411 3.255552 46 H 4.353274 7.438481 6.391899 2.552963 3.054030 47 H 4.500953 8.579708 6.691633 3.837355 2.508587 48 H 3.199572 7.595333 5.774868 3.652644 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263634 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844834 10.138306 7.348470 5.422737 42 H 10.993714 12.213762 13.900985 11.566754 9.466285 43 H 9.610309 11.099075 13.062642 11.485729 9.182442 44 H 5.522590 6.719463 8.685149 7.983128 5.777194 45 H 4.826466 5.503110 7.206585 6.318481 4.272232 46 H 5.800027 6.802175 8.358546 6.287338 3.970843 47 H 5.429671 6.936633 8.818342 7.499752 5.133083 48 H 6.718202 8.072415 9.857033 7.990534 5.625132 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371524 6.436925 6.187927 4.651631 4.331889 47 H 4.720231 6.816442 6.074745 4.766736 4.906388 48 H 3.315817 5.104011 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468028082 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069507893 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000008 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3317. Iteration 1 A*A^-1 deviation from orthogonality is 4.19D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2895 2722. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000177 0.000005680 0.000002214 2 9 0.000002893 0.000004327 0.000001999 3 9 -0.000002750 -0.000002408 -0.000001273 4 8 -0.000001141 -0.000001319 -0.000000563 5 7 0.000004814 -0.000001335 -0.000000044 6 7 0.000004636 -0.000003650 -0.000000723 7 7 0.000007392 -0.000003170 -0.000000336 8 7 -0.000001446 0.000001288 0.000000276 9 7 -0.000003688 -0.000007435 -0.000003354 10 6 0.000006201 -0.000004778 -0.000001105 11 6 0.000006416 -0.000000731 0.000000546 12 6 0.000003132 0.000000501 0.000000565 13 6 0.000000366 0.000000808 0.000000323 14 6 -0.000001179 0.000003128 0.000001132 15 6 -0.000004028 0.000003426 0.000000850 16 6 -0.000000956 0.000003152 0.000001058 17 6 -0.000000312 0.000004079 0.000001568 18 6 -0.000001131 0.000001662 0.000000500 19 6 -0.000003116 -0.000005953 -0.000002598 20 6 -0.000001617 -0.000000252 -0.000000218 21 6 -0.000000890 -0.000000021 -0.000000124 22 6 -0.000001405 -0.000001844 -0.000000912 23 6 -0.000002701 -0.000003977 -0.000001846 24 6 -0.000003472 -0.000004218 -0.000002111 25 6 -0.000002873 -0.000002382 -0.000001282 26 6 0.000000155 0.000000863 0.000000322 27 6 -0.000001249 -0.000000863 -0.000000502 28 6 -0.000001342 -0.000000779 -0.000000418 29 6 -0.000000077 0.000001059 0.000000365 30 6 0.000001367 0.000002743 0.000001212 31 6 0.000001441 0.000002600 0.000001191 32 1 0.000006577 -0.000006691 -0.000001779 33 1 0.000006823 0.000000860 0.000001169 34 1 -0.000001327 -0.000001153 -0.000000669 35 1 -0.000000111 0.000004753 0.000001826 36 1 0.000000146 0.000004841 0.000001900 37 1 0.000000173 0.000001598 0.000000620 38 1 -0.000000787 -0.000001699 -0.000000734 39 1 -0.000004431 -0.000005859 -0.000002801 40 1 -0.000003531 -0.000002532 -0.000001399 41 1 -0.000002307 -0.000002243 -0.000001156 42 1 -0.000000181 0.000001054 0.000000380 43 1 0.000002413 0.000004163 0.000001904 44 1 0.000004073 0.000002339 0.000001403 45 1 0.000003157 0.000000075 0.000000415 46 1 -0.000005067 0.000001759 0.000000059 47 1 -0.000005004 0.000005040 0.000001330 48 1 -0.000004233 0.000003491 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000133 RMS 0.000000033 Search for a local minimum. Step number 238 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 238 DE= 1.00D-11 DEPred=-1.91D-11 R=-5.24D-01 Trust test=-5.24D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-2.53373404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 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0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13291 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.125469D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103200 6.706964 2 9 0 -1.697970 11.030852 3.033315 3 9 0 2.321149 9.169684 -0.074237 4 8 0 1.177311 8.315306 4.492342 5 7 0 1.079641 11.286669 4.980769 6 7 0 2.365444 11.070325 5.325504 7 7 0 2.158568 13.025063 4.211878 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577037 4.015000 12.028594 10 6 0 2.968298 12.140095 4.844112 11 6 0 0.977248 12.448363 4.315572 12 6 0 0.046913 10.313801 5.240856 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258127 8.319257 4.395880 15 6 0 -1.262497 7.089580 3.487093 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170520 7.374875 8.072297 18 6 0 -0.877201 7.027846 7.795477 19 6 0 2.820720 4.525146 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209357 6.270756 10.078597 22 6 0 0.686376 5.659848 10.934077 23 6 0 1.889802 5.153197 10.432558 24 6 0 2.181349 5.264814 9.070379 25 6 0 1.275690 5.875465 8.223211 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317707 9.627943 0.693631 29 6 0 0.424067 10.533391 0.153382 30 6 0 -0.604299 11.000357 0.960182 31 6 0 -0.697942 10.542409 2.259041 32 1 0 4.028992 12.289450 4.960279 33 1 0 0.037481 12.824265 3.946807 34 1 0 0.991858 7.854066 5.328290 35 1 0 -2.085133 8.975076 4.125307 36 1 0 -2.727347 7.232251 8.982027 37 1 0 -1.127551 6.672562 10.482521 38 1 0 0.464509 5.577966 11.988018 39 1 0 3.110645 4.872260 8.683972 40 1 0 1.494875 5.956651 7.169167 41 1 0 1.937678 8.464724 2.381702 42 1 0 0.534557 10.864832 -0.868151 43 1 0 -1.328844 11.713574 0.596336 44 1 0 -0.907558 10.831516 5.209446 45 1 0 0.199140 9.921035 6.243299 46 1 0 -0.412076 6.452170 3.721667 47 1 0 -2.178026 6.518113 3.627607 48 1 0 -1.197662 7.387405 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849528 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784556 0.000000 5 N 5.382592 3.401932 5.619258 3.012823 0.000000 6 N 6.201961 4.665515 5.724649 3.113832 1.348680 7 N 7.487683 4.498753 5.767250 4.819060 2.185702 8 N 2.551101 5.225479 7.390729 2.793672 4.523560 9 N 9.328373 12.568331 13.214634 9.002578 10.430053 10 C 7.364369 5.126740 5.782067 4.237970 2.077026 11 C 6.297003 3.287904 5.641474 4.141670 1.342573 12 C 3.966829 2.903793 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752980 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243461 9.474305 4.990837 5.951741 18 C 2.538386 6.275023 8.760668 4.097471 5.467119 19 C 8.171588 11.458497 12.308213 7.974237 9.425901 20 C 3.975442 7.546959 9.488467 4.771022 6.242614 21 C 4.688198 8.631945 10.857591 6.108132 7.266963 22 C 6.059624 9.846564 11.669379 6.984871 8.201075 23 C 6.749035 10.107806 11.256597 6.767034 8.246080 24 C 6.283986 9.205566 9.944423 5.592139 7.362160 25 C 4.971895 7.896563 8.988466 4.458911 6.311339 26 C 5.204107 2.363733 3.615437 2.349630 2.869892 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929592 30 C 6.833822 2.344127 3.602726 4.781191 4.368381 31 C 5.531201 1.355778 4.055056 3.669359 3.334895 32 H 8.283856 6.172144 6.164092 4.913743 3.115231 33 H 6.208935 2.657553 5.894056 4.682685 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132753 10.547838 6.047862 6.851389 37 H 4.410474 8.649320 11.383071 6.625197 7.512054 38 H 6.753045 10.704999 12.721854 8.011634 9.059206 39 H 7.106784 9.642663 9.787614 5.758655 7.680060 40 H 4.915171 7.283340 7.967007 3.581827 5.776728 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889391 43 H 7.269885 2.557583 4.499277 5.745251 5.020588 44 H 3.696806 2.323797 6.411205 3.345479 2.051443 45 H 3.624937 3.890336 6.706617 2.569248 2.057722 46 H 4.223802 4.805381 5.409648 2.567366 5.213726 47 H 3.538350 4.576948 6.401333 3.903326 5.931490 48 H 4.648440 3.724853 4.678740 3.271835 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850199 6.688063 0.000000 9 N 9.806986 12.012258 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862989 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587314 3.289163 9.910099 3.468032 13 C 3.198326 4.419680 2.953897 9.960679 4.224034 14 C 4.643581 5.818271 2.463263 10.008185 5.715102 15 C 5.691049 6.889047 3.133086 10.287438 6.726725 16 C 4.971773 6.463464 1.301534 8.865646 6.189099 17 C 6.463450 8.097436 2.300813 7.744383 7.715954 18 C 5.740832 7.617394 1.376349 6.843739 7.045105 19 C 8.882432 11.095674 6.465061 1.159412 9.992831 20 C 6.220467 8.289009 2.455742 5.377784 7.515798 21 C 7.228925 9.254519 3.729601 4.819513 8.482126 22 C 7.971738 10.079766 4.867796 3.501345 9.180873 23 C 7.830749 10.036701 5.070826 2.586423 9.011694 24 C 6.911001 9.155709 4.228669 3.501574 8.108644 25 C 6.047383 8.245425 2.849238 4.820629 7.316340 26 C 3.621372 4.165714 4.409970 11.310404 4.258621 27 C 4.000786 4.543350 5.167453 11.524439 4.470030 28 C 4.963110 4.962412 6.510140 12.848778 5.124631 29 C 5.550504 5.068365 7.178638 13.908678 5.572931 30 C 5.280181 4.722965 6.658394 13.740034 5.398830 31 C 4.366489 4.258732 5.336327 12.503067 4.761985 32 H 2.094528 2.144695 6.882995 10.891826 1.077439 33 H 3.224364 2.146997 6.088927 12.467835 3.140531 34 H 3.497294 5.417268 1.961385 8.143443 4.744553 35 H 5.063416 5.866762 3.314894 10.914416 6.005930 36 H 7.351020 8.954505 3.340553 7.705682 8.581937 37 H 7.624707 9.511772 4.075890 5.620153 8.857853 38 H 8.841304 10.899424 5.825717 3.483151 10.018278 39 H 7.088768 9.347420 4.861800 3.484095 8.221083 40 H 5.505146 7.690805 2.492032 5.632002 6.768444 41 H 3.954505 4.918844 4.919463 10.749422 4.542465 42 H 6.461868 5.754191 8.247113 14.916532 6.338718 43 H 6.035443 5.191743 7.413520 14.629841 6.057306 44 H 3.283754 3.899733 3.763642 10.633780 4.107080 45 H 2.618414 4.195357 2.695677 8.930906 3.814471 46 H 5.622657 7.074705 2.924631 9.531939 6.711133 47 H 6.651963 7.841417 3.442839 10.486321 7.718239 48 H 5.879925 6.795551 4.132809 11.228150 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054197 4.644497 4.772233 3.903890 4.682946 18 C 6.703038 4.263517 4.238403 3.656515 4.326018 19 C 10.730366 8.835968 8.881195 8.881431 9.192112 20 C 7.544414 5.242686 5.249833 4.912717 5.438189 21 C 8.531313 6.309962 6.508868 6.131031 6.725139 22 C 9.485417 7.381121 7.567846 7.321309 7.829419 23 C 9.563980 7.548632 7.585052 7.508320 7.869311 24 C 8.698357 6.686803 6.541427 6.558243 6.809033 25 C 7.652562 5.486635 5.287236 5.200078 5.508837 26 C 3.289619 2.527682 1.516853 2.516190 3.004269 27 C 4.022650 3.635847 2.525830 3.555055 3.567994 28 C 4.603166 4.771013 3.793503 4.696193 4.572108 29 C 4.614862 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118995 6.635858 7.563649 33 H 1.077243 2.824373 3.702337 4.709073 5.898126 34 H 4.704612 2.636449 1.919521 2.479562 3.009412 35 H 4.634447 2.753589 2.157482 1.089609 2.153866 36 H 7.918816 5.584697 5.821977 4.936895 5.688624 37 H 8.707543 6.489456 6.815465 6.306810 7.009146 38 H 10.311725 8.253891 8.534804 8.253649 8.805297 39 H 9.001757 7.131049 6.870048 7.025360 7.144818 40 H 7.110081 4.979933 4.552456 4.566404 4.737541 41 H 4.531187 3.894719 2.722396 3.780377 3.654317 42 H 5.438247 6.153161 5.413612 6.115856 6.037391 43 H 4.437420 5.042186 4.676268 5.095383 5.453641 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213098 46 H 6.183630 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734838 27 C 4.828128 7.187930 6.530312 10.534414 7.363124 28 C 6.071583 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911639 8.507865 12.898900 9.517924 30 C 5.829157 8.135069 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059183 8.501274 7.732629 10.104569 8.038574 33 H 5.474150 7.182673 7.017648 11.440440 8.010795 34 H 2.470419 4.214242 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102671 6.268741 9.801500 6.920578 42 H 7.580111 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684625 8.601608 13.555103 9.809004 44 H 3.044623 4.662548 4.599607 9.535440 5.744032 45 H 2.631743 3.929816 3.455186 7.854356 4.314527 46 H 2.745160 4.782414 4.140491 8.473123 5.014409 47 H 2.699096 4.526518 4.395806 9.382204 5.560866 48 H 3.427877 5.713624 5.374979 10.150552 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885109 6.674506 27 C 8.706674 9.619018 9.369453 8.139132 7.046842 28 C 10.083661 11.000503 10.733002 9.484338 8.412933 29 C 10.820406 11.834002 11.694286 10.505179 9.356478 30 C 10.279621 11.387074 11.407705 10.316569 9.085730 31 C 8.923631 10.050471 10.126520 9.085023 7.826041 32 H 8.965794 9.529478 9.243813 8.345790 7.704973 33 H 8.978210 10.028553 10.214761 9.380429 8.252674 34 H 5.149292 6.027666 5.844190 4.703440 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286462 9.087144 8.705446 7.418706 6.423840 42 H 11.894967 12.899902 12.734421 11.525906 10.396920 43 H 10.990487 12.148152 12.253550 11.212375 9.951701 44 H 6.707954 7.877701 8.206670 7.445557 6.197726 45 H 5.310454 6.355982 6.568144 5.796717 4.630945 46 H 6.362748 7.338475 7.212630 6.061715 4.842008 47 H 6.749231 7.894677 8.044724 7.085103 5.784526 48 H 7.780708 8.868335 8.852751 7.736725 6.467182 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138752 5.137771 5.713053 6.259832 6.255392 33 H 3.393770 4.307312 4.736941 4.448328 3.557872 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528868 9.938507 9.113504 37 H 8.326230 9.154251 10.513607 11.135737 10.472753 38 H 10.034504 10.646466 12.028859 12.830296 12.335228 39 H 8.101120 8.172885 9.469778 10.584756 10.536191 40 H 5.845706 6.097757 7.445961 8.444786 8.270248 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611747 4.716640 5.485268 5.324355 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388158 5.246161 0.000000 35 H 2.804243 7.004626 4.399274 3.488797 0.000000 36 H 7.763644 9.348681 8.016754 5.250614 5.199770 37 H 9.098676 9.414591 9.050763 5.696837 6.828815 38 H 10.984079 10.350781 10.832926 7.057671 8.936625 39 H 9.377401 8.350087 9.752920 4.963973 8.038074 40 H 7.067316 7.169747 7.724747 2.691103 5.585018 41 H 3.358320 5.064699 5.006585 3.154339 4.414026 42 H 3.376735 6.943430 5.222096 6.904326 5.947148 43 H 2.129379 6.934122 3.784988 6.532446 4.530451 44 H 2.971937 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682232 3.705233 2.395414 3.255554 46 H 4.353281 7.438487 6.391900 2.552956 3.054030 47 H 4.500953 8.579710 6.691630 3.837351 2.508585 48 H 3.199576 7.595333 5.774868 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844814 10.138289 7.348486 5.422759 42 H 10.993711 12.213742 13.900969 11.566771 9.466305 43 H 9.610301 11.099053 13.062627 11.485752 9.182465 44 H 5.522564 6.719421 8.685125 7.983171 5.777240 45 H 4.826440 5.503062 7.206558 6.318534 4.272295 46 H 5.800034 6.802178 8.358540 6.287300 3.970800 47 H 5.429693 6.936656 8.818353 7.499713 5.133039 48 H 6.718213 8.072420 9.857030 7.990505 5.625102 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371532 6.436935 6.187935 4.651630 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315814 5.104016 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469636946 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071116711 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2034. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2034. Iteration 1 A^-1*A deviation from orthogonality is 2.26D-15 for 2400 2138. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000099 0.000005724 0.000002226 2 9 0.000002902 0.000004264 0.000002026 3 9 -0.000002774 -0.000002417 -0.000001239 4 8 -0.000001023 -0.000001340 -0.000000726 5 7 0.000004851 -0.000001340 0.000000278 6 7 0.000004365 -0.000003668 -0.000001089 7 7 0.000007582 -0.000002927 -0.000000269 8 7 -0.000001524 0.000001228 0.000000516 9 7 -0.000003667 -0.000007420 -0.000003357 10 6 0.000006269 -0.000004733 -0.000000988 11 6 0.000006322 -0.000001194 0.000000388 12 6 0.000003227 0.000000754 0.000000635 13 6 0.000000202 0.000000730 0.000000392 14 6 -0.000001115 0.000003220 0.000000965 15 6 -0.000004056 0.000003367 0.000000793 16 6 -0.000000673 0.000003097 0.000001280 17 6 -0.000000203 0.000003970 0.000001530 18 6 -0.000000942 0.000001800 0.000000245 19 6 -0.000003046 -0.000006024 -0.000002488 20 6 -0.000001652 -0.000000243 -0.000000327 21 6 -0.000000905 -0.000000024 -0.000000195 22 6 -0.000001510 -0.000001869 -0.000000828 23 6 -0.000002689 -0.000003962 -0.000001940 24 6 -0.000003405 -0.000004168 -0.000002153 25 6 -0.000003018 -0.000002287 -0.000001275 26 6 0.000000144 0.000000822 0.000000403 27 6 -0.000001248 -0.000000872 -0.000000512 28 6 -0.000001338 -0.000000716 -0.000000513 29 6 -0.000000078 0.000001004 0.000000431 30 6 0.000001392 0.000002739 0.000001199 31 6 0.000001391 0.000002696 0.000001169 32 1 0.000006604 -0.000006693 -0.000001793 33 1 0.000006825 0.000000941 0.000001161 34 1 -0.000001349 -0.000001207 -0.000000579 35 1 -0.000000136 0.000004789 0.000001808 36 1 0.000000096 0.000004855 0.000001871 37 1 0.000000158 0.000001514 0.000000627 38 1 -0.000000792 -0.000001744 -0.000000730 39 1 -0.000004404 -0.000005825 -0.000002779 40 1 -0.000003502 -0.000002503 -0.000001363 41 1 -0.000002291 -0.000002287 -0.000001140 42 1 -0.000000185 0.000001051 0.000000393 43 1 0.000002435 0.000004156 0.000001908 44 1 0.000004058 0.000002355 0.000001402 45 1 0.000003102 0.000000059 0.000000389 46 1 -0.000005041 0.000001770 0.000000076 47 1 -0.000005011 0.000005045 0.000001345 48 1 -0.000004247 0.000003518 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007582 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000278 RMS 0.000000066 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= 6.05D-11 DEPred=-1.13D-11 R=-5.37D+00 Trust test=-5.37D+00 RLast= 7.81D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-9.51882943D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -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 0.000355 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-4.373666D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902602 8.103151 6.706951 2 9 0 -1.697958 11.030876 3.033334 3 9 0 2.321112 9.169663 -0.074257 4 8 0 1.177301 8.315288 4.492328 5 7 0 1.079674 11.286650 4.980765 6 7 0 2.365477 11.070283 5.325484 7 7 0 2.158621 13.025031 4.211871 8 7 0 -0.480507 7.326312 6.511779 9 7 0 3.577056 4.015065 12.028619 10 6 0 2.968343 12.140047 4.844092 11 6 0 0.977292 12.448348 4.315574 12 6 0 0.046934 10.313796 5.240857 13 6 0 0.063482 9.133605 4.239503 14 6 0 -1.258137 8.319270 4.395885 15 6 0 -1.262531 7.089599 3.487089 16 6 0 -1.427902 7.895381 5.824326 17 6 0 -2.170542 7.374824 8.072281 18 6 0 -0.877210 7.027833 7.795474 19 6 0 2.820734 4.525197 11.313092 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209405 6.270677 10.078584 22 6 0 0.686334 5.659785 10.934069 23 6 0 1.889810 5.153230 10.432572 24 6 0 2.181399 5.264927 9.070409 25 6 0 1.275734 5.875560 8.223236 26 6 0 0.192750 9.629654 2.811894 27 6 0 1.221317 9.171595 1.995001 28 6 0 1.317683 9.627933 0.693621 29 6 0 0.424050 10.533394 0.153381 30 6 0 -0.604303 11.000372 0.960191 31 6 0 -0.697942 10.542422 2.259050 32 1 0 4.029041 12.289384 4.960249 33 1 0 0.037528 12.824268 3.946821 34 1 0 0.991853 7.854058 5.328282 35 1 0 -2.085137 8.975100 4.125323 36 1 0 -2.727379 7.232177 8.982003 37 1 0 -1.127639 6.672404 10.482493 38 1 0 0.464432 5.577840 11.987999 39 1 0 3.110734 4.872448 8.684018 40 1 0 1.494955 5.956807 7.169203 41 1 0 1.937652 8.464702 2.381684 42 1 0 0.534536 10.864836 -0.868152 43 1 0 -1.328842 11.713599 0.596352 44 1 0 -0.907530 10.831526 5.209455 45 1 0 0.199161 9.921027 6.243299 46 1 0 -0.412111 6.452181 3.721646 47 1 0 -2.178063 6.518139 3.627612 48 1 0 -1.197708 7.387432 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849557 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647060 4.215471 4.784554 0.000000 5 N 5.382649 3.401933 5.619257 3.012821 0.000000 6 N 6.202015 4.665513 5.724642 3.113825 1.348680 7 N 7.487743 4.498756 5.767249 4.819058 2.185702 8 N 2.551101 5.225473 7.390730 2.793669 4.523544 9 N 9.328375 12.568315 13.214646 9.002579 10.430011 10 C 7.364426 5.126741 5.782062 4.237965 2.077026 11 C 6.297063 3.287907 5.641475 4.141669 1.342573 12 C 3.966881 2.903792 5.893332 2.414966 1.442444 13 C 3.993468 2.856072 4.868955 1.405047 2.493535 14 C 2.844644 3.066398 5.789332 2.437350 3.822668 15 C 3.752950 3.991134 5.463730 2.909570 5.033113 16 C 1.731166 4.206411 7.104377 2.955947 4.301190 17 C 1.711870 6.243480 9.474307 4.990851 5.951786 18 C 2.538386 6.275027 8.760671 4.097479 5.467130 19 C 8.171590 11.458483 12.308225 7.974239 9.425864 20 C 3.975443 7.546957 9.488473 4.771027 6.242608 21 C 4.688196 8.631966 10.857615 6.108162 7.267012 22 C 6.059623 9.846577 11.669403 6.984896 8.201107 23 C 6.749037 10.107795 11.256607 6.767036 8.246051 24 C 6.283989 9.205534 9.944415 5.592114 7.362074 25 C 4.971899 7.896531 8.988454 4.458883 6.311256 26 C 5.204121 2.363733 3.615437 2.349629 2.869891 27 C 6.352224 3.613478 2.343370 2.640424 3.661736 28 C 7.503060 4.066521 1.344068 4.021557 4.602998 29 C 7.740928 3.611721 2.347430 4.930907 4.929591 30 C 6.833836 2.344127 3.602726 4.781191 4.368381 31 C 5.531220 1.355778 4.055056 3.669358 3.334895 32 H 8.283912 6.172144 6.164084 4.913737 3.115231 33 H 6.208996 2.657560 5.894062 4.682688 2.125883 34 H 4.138787 4.753319 5.717095 0.972596 3.451256 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132775 10.547841 6.047878 6.851445 37 H 4.410471 8.649365 11.383108 6.625247 7.512157 38 H 6.753042 10.705025 12.721889 8.011672 9.059269 39 H 7.106789 9.642612 9.787591 5.758609 7.679927 40 H 4.915179 7.283288 7.966975 3.581759 5.776586 41 H 6.501286 4.497505 2.583729 2.248394 3.931252 42 H 8.764873 4.498131 2.587613 5.970602 5.889391 43 H 7.269902 2.557584 4.499277 5.745250 5.020589 44 H 3.696868 2.323794 6.411203 3.345481 2.051442 45 H 3.624994 3.890334 6.706619 2.569251 2.057722 46 H 4.223777 4.805374 5.409630 2.567363 5.213722 47 H 3.538297 4.576948 6.401327 3.903325 5.931490 48 H 4.648410 3.724845 4.678737 3.271842 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850180 6.688047 0.000000 9 N 9.806939 12.012202 7.606819 0.000000 10 C 1.318931 1.355931 6.152056 10.862933 0.000000 11 C 2.201372 1.318656 5.760534 11.720499 2.082946 12 C 2.440303 3.587315 3.289149 9.910070 3.468032 13 C 3.198322 4.419680 2.953891 9.960672 4.224031 14 C 4.643577 5.818272 2.463266 10.008192 5.715100 15 C 5.691044 6.889045 3.133104 10.287473 6.726721 16 C 4.971778 6.463472 1.301534 8.865649 6.189105 17 C 6.463497 8.097485 2.300813 7.744384 7.716003 18 C 5.740843 7.617405 1.376349 6.843740 7.045117 19 C 8.882391 11.095626 6.465064 1.159412 9.992782 20 C 6.220461 8.289002 2.455743 5.377785 7.515791 21 C 7.228983 9.254575 3.729606 4.819514 8.482187 22 C 7.971778 10.079803 4.867800 3.501346 9.180914 23 C 7.830717 10.036664 5.070829 2.586424 9.011657 24 C 6.910898 9.155606 4.228669 3.501574 8.108533 25 C 6.047285 8.245330 2.849236 4.820630 7.316238 26 C 3.621366 4.165714 4.409967 11.310401 4.258617 27 C 4.000779 4.543349 5.167452 11.524444 4.470025 28 C 4.963104 4.962412 6.510139 12.848784 5.124627 29 C 5.550499 5.068366 7.178637 13.908679 5.572928 30 C 5.280177 4.722968 6.658392 13.740029 5.398829 31 C 4.366485 4.258733 5.336323 12.503059 4.761984 32 H 2.094528 2.144695 6.882976 10.891764 1.077439 33 H 3.224364 2.146996 6.088916 12.467790 3.140531 34 H 3.497279 5.417258 1.961384 8.143443 4.744539 35 H 5.063413 5.866763 3.314893 10.914416 6.005929 36 H 7.351080 8.954569 3.340553 7.705685 8.582001 37 H 7.624825 9.511891 4.075898 5.620153 8.857977 38 H 8.841381 10.899499 5.825722 3.483152 10.018360 39 H 7.088605 9.347258 4.861798 3.484095 8.220907 40 H 5.504975 7.690647 2.492027 5.632001 6.768269 41 H 3.954497 4.918843 4.919463 10.749431 4.542459 42 H 6.461863 5.754192 8.247111 14.916534 6.338715 43 H 6.035440 5.191746 7.413517 14.629832 6.057305 44 H 3.283755 3.899733 3.763632 10.633751 4.107081 45 H 2.618416 4.195357 2.695659 8.930873 3.814473 46 H 5.622648 7.074698 2.924658 9.531988 6.711124 47 H 6.651958 7.841417 3.442856 10.486358 7.718236 48 H 5.879922 6.795550 4.132827 11.228190 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365706 2.892112 2.503814 1.499648 2.477763 17 C 7.054244 4.644537 4.772249 3.903889 4.682929 18 C 6.703049 4.263527 4.238408 3.656517 4.326022 19 C 10.730325 8.835943 8.881190 8.881438 9.192146 20 C 7.544408 5.242682 5.249834 4.912720 5.438205 21 C 8.531363 6.310002 6.508893 6.131039 6.725140 22 C 9.485448 7.381146 7.567865 7.321316 7.829428 23 C 9.563948 7.548612 7.585049 7.508326 7.869340 24 C 8.698268 6.686740 6.541399 6.558246 6.809078 25 C 7.652478 5.486572 5.287205 5.200080 5.508880 26 C 3.289619 2.527682 1.516853 2.516189 3.004265 27 C 4.022650 3.635847 2.525830 3.555052 3.567988 28 C 4.603167 4.771013 3.793503 4.696191 4.572101 29 C 4.614864 5.106158 4.334260 5.072567 5.081130 30 C 3.982044 4.384017 3.832055 4.406791 4.702406 31 C 3.266229 3.081929 2.546905 3.134053 3.707941 32 H 3.123147 4.454084 5.118992 6.635855 7.563643 33 H 1.077243 2.824374 3.702341 4.709078 5.898130 34 H 4.704603 2.636442 1.919519 2.479565 3.009425 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918875 5.584743 5.821995 4.936893 5.688601 37 H 8.707649 6.489538 6.815512 6.306821 7.009132 38 H 10.311790 8.253939 8.534835 8.253658 8.805298 39 H 9.001618 7.130953 6.870001 7.025361 7.144877 40 H 7.109942 4.979823 4.552395 4.566403 4.737606 41 H 4.531187 3.894719 2.722396 3.780374 3.654312 42 H 5.438249 6.153161 5.413612 6.115854 6.037382 43 H 4.437423 5.042185 4.676268 5.095382 5.453635 44 H 2.639260 1.086292 2.183255 2.663879 4.134559 45 H 3.272455 1.087350 2.157229 2.846450 4.213101 46 H 6.183625 4.175021 2.772076 2.157864 1.088362 47 H 6.752550 4.686170 3.498513 2.163464 1.088353 48 H 5.818362 4.236235 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715933 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218374 0.000000 21 C 4.714140 3.015038 2.496365 3.708430 1.398897 22 C 5.964676 4.392372 3.763908 2.446756 2.417185 23 C 6.305755 5.195471 4.257326 1.427012 2.791363 24 C 5.521178 4.938352 3.753450 2.446544 2.417685 25 C 4.140543 3.761303 2.479089 3.709140 1.398283 26 C 3.835226 6.192017 5.722792 10.258272 6.734840 27 C 4.828127 7.187937 6.530316 10.534419 7.363128 28 C 6.071582 8.466926 7.874922 11.877300 8.739327 29 C 6.522917 8.911647 8.507868 12.898902 9.517926 30 C 5.829159 8.135080 7.910540 12.682324 9.047121 31 C 4.500095 6.782027 6.560218 11.426450 7.714713 32 H 7.059187 8.501323 7.732640 10.104516 8.038566 33 H 5.474161 7.182718 7.017659 11.440401 8.010790 34 H 2.470422 4.214255 3.203605 7.088306 3.802836 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825387 2.718486 2.721969 4.570563 2.155807 38 H 6.851481 5.050256 4.634625 2.667530 3.396654 39 H 6.157530 5.876052 4.619404 2.667717 3.397224 40 H 3.756309 4.032641 2.677028 4.580286 2.144395 41 H 4.847975 7.102675 6.268745 9.801509 6.920583 42 H 7.580110 9.971407 9.579876 13.921222 10.586381 43 H 6.474589 8.684638 8.601612 13.555096 9.809004 44 H 3.044634 4.662592 4.599619 9.535415 5.744029 45 H 2.631751 3.929862 3.455198 7.854326 4.314522 46 H 2.745163 4.782403 4.140503 8.473170 5.014435 47 H 2.699090 4.526483 4.395803 9.382239 5.560877 48 H 3.427876 5.713607 5.374984 10.150589 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015562 9.053905 8.999617 7.885085 6.674481 27 C 8.706699 9.619041 9.369458 8.139116 7.046823 28 C 10.083685 11.000526 10.733008 9.484324 8.412916 29 C 10.820428 11.834022 11.694288 10.505161 9.356459 30 C 10.279643 11.387092 11.407703 10.316545 9.085706 31 C 8.923653 10.050488 10.126515 9.084997 7.826015 32 H 8.965858 9.529523 9.243773 8.345669 7.704864 33 H 8.978254 10.028579 10.214732 9.380351 8.252601 34 H 5.149319 6.027688 5.844191 4.703417 3.517925 35 H 6.802469 8.064204 8.377845 7.511497 6.139665 36 H 2.909839 4.235140 5.267314 5.289044 4.294304 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080278 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286487 9.087169 8.705454 7.418693 6.423824 42 H 11.894989 12.899923 12.734425 11.525889 10.396902 43 H 10.990508 12.148168 12.253546 11.212350 9.951677 44 H 6.707991 7.877722 8.206650 7.445500 6.197670 45 H 5.310498 6.356008 6.568119 5.796644 4.630870 46 H 6.362758 7.338495 7.212672 6.061776 4.842068 47 H 6.749214 7.894672 8.044753 7.085160 5.784581 48 H 7.780713 8.868349 8.852784 7.736772 6.467225 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138747 5.137764 5.713046 6.259827 6.255389 33 H 3.393776 4.307317 4.736947 4.448335 3.557879 34 H 3.181747 3.591562 4.973217 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.235004 8.256617 9.528874 9.938515 9.113518 37 H 8.326274 9.154293 10.513647 11.135777 10.472795 38 H 10.034535 10.646499 12.028893 12.830328 12.335258 39 H 8.101078 8.172852 9.469747 10.584722 10.536150 40 H 5.845655 6.097713 7.445922 8.444746 8.270204 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360036 3.611732 4.716623 5.485251 5.324342 47 H 3.995957 4.611077 5.522622 5.912997 5.448143 48 H 2.664145 3.038887 3.795297 4.214913 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388142 5.246157 0.000000 35 H 2.804244 7.004624 4.399280 3.488799 0.000000 36 H 7.763661 9.348746 8.016810 5.250628 5.199768 37 H 9.098719 9.414723 9.050860 5.696880 6.828823 38 H 10.984108 10.350871 10.832983 7.057702 8.936629 39 H 9.377357 8.349892 9.752798 4.963931 8.038067 40 H 7.067267 7.169561 7.724627 2.691034 5.585012 41 H 3.358320 5.064691 5.006590 3.154340 4.414025 42 H 3.376735 6.943425 5.222102 6.904326 5.947149 43 H 2.129379 6.934121 3.784996 6.532446 4.530452 44 H 2.971935 5.153367 2.541339 3.533708 2.451207 45 H 4.131000 4.682234 3.705233 2.395408 3.255551 46 H 4.353270 7.438476 6.391900 2.552970 3.054029 47 H 4.500952 8.579704 6.691637 3.837359 2.508587 48 H 3.199569 7.595329 5.774870 3.652652 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304020 4.943496 4.291477 0.000000 40 H 4.768743 4.285787 4.942306 2.466017 0.000000 41 H 8.175930 8.844854 10.138325 7.348457 5.422717 42 H 10.993718 12.213781 13.901001 11.566739 9.466268 43 H 9.610316 11.099095 13.062656 11.485709 9.182421 44 H 5.522615 6.719500 8.685168 7.983084 5.777147 45 H 4.826494 5.503155 7.206609 6.318427 4.272168 46 H 5.800018 6.802171 8.358551 6.287378 3.970887 47 H 5.429650 6.936612 8.818334 7.499794 5.133130 48 H 6.718191 8.072411 9.857037 7.990565 5.625163 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371517 6.436918 6.187922 4.651632 4.331891 47 H 4.720228 6.816440 6.074744 4.766737 4.906389 48 H 3.315818 5.104007 4.705292 4.427656 4.776958 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704138 0.0657433 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6465790317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067270182 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000012 -0.000022 0.000026 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1722. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3464 3287. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1722. Iteration 1 A^-1*A deviation from orthogonality is 2.62D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000367 0.000005647 0.000002175 2 9 0.000002882 0.000004353 0.000001990 3 9 -0.000002722 -0.000002410 -0.000001304 4 8 -0.000001193 -0.000001308 -0.000000496 5 7 0.000004719 -0.000001197 -0.000000220 6 7 0.000004885 -0.000003730 -0.000000527 7 7 0.000007122 -0.000003299 -0.000000355 8 7 -0.000001432 0.000001318 0.000000161 9 7 -0.000003673 -0.000007454 -0.000003332 10 6 0.000006208 -0.000004787 -0.000001138 11 6 0.000006507 -0.000000455 0.000000526 12 6 0.000003013 0.000000322 0.000000553 13 6 0.000000436 0.000000851 0.000000247 14 6 -0.000001198 0.000003099 0.000001234 15 6 -0.000004026 0.000003436 0.000000862 16 6 -0.000001172 0.000003245 0.000000836 17 6 -0.000000310 0.000004104 0.000001580 18 6 -0.000001231 0.000001567 0.000000775 19 6 -0.000003149 -0.000005921 -0.000002648 20 6 -0.000001628 -0.000000240 -0.000000184 21 6 -0.000000823 -0.000000043 -0.000000126 22 6 -0.000001380 -0.000001827 -0.000000939 23 6 -0.000002785 -0.000003935 -0.000001861 24 6 -0.000003475 -0.000004247 -0.000002103 25 6 -0.000002842 -0.000002418 -0.000001226 26 6 0.000000159 0.000000903 0.000000258 27 6 -0.000001299 -0.000000834 -0.000000465 28 6 -0.000001357 -0.000000804 -0.000000350 29 6 -0.000000069 0.000001080 0.000000328 30 6 0.000001342 0.000002746 0.000001240 31 6 0.000001534 0.000002498 0.000001217 32 1 0.000006574 -0.000006694 -0.000001772 33 1 0.000006905 0.000000788 0.000001209 34 1 -0.000001294 -0.000001140 -0.000000700 35 1 -0.000000094 0.000004725 0.000001847 36 1 0.000000168 0.000004838 0.000001906 37 1 0.000000178 0.000001630 0.000000630 38 1 -0.000000767 -0.000001684 -0.000000753 39 1 -0.000004442 -0.000005878 -0.000002795 40 1 -0.000003525 -0.000002550 -0.000001437 41 1 -0.000002316 -0.000002223 -0.000001168 42 1 -0.000000179 0.000001058 0.000000370 43 1 0.000002399 0.000004173 0.000001894 44 1 0.000004099 0.000002334 0.000001406 45 1 0.000003184 0.000000088 0.000000439 46 1 -0.000005080 0.000001757 0.000000049 47 1 -0.000004991 0.000005042 0.000001323 48 1 -0.000004227 0.000003478 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007454 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000328 RMS 0.000000078 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= -3.00D-11 DEPred=-4.37D-11 R= 6.86D-01 Trust test= 6.86D-01 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-1.32539251D-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: 0.46355 0.53645 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 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0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? 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=-4.201507D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103177 6.706958 2 9 0 -1.697964 11.030864 3.033325 3 9 0 2.321132 9.169674 -0.074247 4 8 0 1.177307 8.315297 4.492335 5 7 0 1.079656 11.286660 4.980767 6 7 0 2.365461 11.070305 5.325492 7 7 0 2.158591 13.025049 4.211875 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577045 4.015030 12.028607 10 6 0 2.968319 12.140073 4.844100 11 6 0 0.977267 12.448356 4.315574 12 6 0 0.046924 10.313798 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262513 7.089589 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170530 7.374851 8.072289 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820726 4.525170 11.313082 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209379 6.270720 10.078591 22 6 0 0.686356 5.659819 10.934073 23 6 0 1.889805 5.153213 10.432565 24 6 0 2.181372 5.264867 9.070394 25 6 0 1.275710 5.875509 8.223223 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221328 9.171601 1.995006 28 6 0 1.317696 9.627939 0.693626 29 6 0 0.424059 10.533393 0.153382 30 6 0 -0.604301 11.000365 0.960187 31 6 0 -0.697941 10.542416 2.259046 32 1 0 4.029015 12.289420 4.960261 33 1 0 0.037501 12.824267 3.946817 34 1 0 0.991857 7.854061 5.328286 35 1 0 -2.085134 8.975087 4.125314 36 1 0 -2.727362 7.232217 8.982016 37 1 0 -1.127592 6.672489 10.482508 38 1 0 0.464472 5.577908 11.988010 39 1 0 3.110686 4.872348 8.683994 40 1 0 1.494913 5.956724 7.169184 41 1 0 1.937666 8.464713 2.381693 42 1 0 0.534547 10.864835 -0.868151 43 1 0 -1.328843 11.713587 0.596345 44 1 0 -0.907544 10.831519 5.209451 45 1 0 0.199152 9.921030 6.243299 46 1 0 -0.412093 6.452174 3.721658 47 1 0 -2.178043 6.518126 3.627609 48 1 0 -1.197682 7.387417 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382618 3.401931 5.619258 3.012823 0.000000 6 N 6.201987 4.665512 5.724644 3.113829 1.348680 7 N 7.487711 4.498752 5.767250 4.819060 2.185702 8 N 2.551101 5.225476 7.390730 2.793671 4.523553 9 N 9.328374 12.568323 13.214642 9.002579 10.430034 10 C 7.364396 5.126738 5.782064 4.237968 2.077026 11 C 6.297030 3.287903 5.641477 4.141671 1.342573 12 C 3.966853 2.903793 5.893332 2.414965 1.442444 13 C 3.993457 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752966 3.991137 5.463734 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243469 9.474306 4.990844 5.951762 18 C 2.538386 6.275024 8.760670 4.097475 5.467124 19 C 8.171589 11.458490 12.308220 7.974239 9.425884 20 C 3.975442 7.546958 9.488471 4.771024 6.242611 21 C 4.688197 8.631954 10.857603 6.108146 7.266986 22 C 6.059623 9.846569 11.669391 6.984883 8.201090 23 C 6.749036 10.107800 11.256603 6.767035 8.246067 24 C 6.283988 9.205551 9.944421 5.592128 7.362121 25 C 4.971897 7.896548 8.988462 4.458898 6.311301 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602999 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833828 2.344127 3.602726 4.781191 4.368380 31 C 5.531209 1.355778 4.055056 3.669359 3.334894 32 H 8.283883 6.172141 6.164085 4.913741 3.115231 33 H 6.208961 2.657555 5.894063 4.682687 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442369 7.132763 10.547840 6.047870 6.851415 37 H 4.410472 8.649340 11.383089 6.625221 7.512102 38 H 6.753044 10.705010 12.721871 8.011652 9.059236 39 H 7.106786 9.642640 9.787605 5.758634 7.679999 40 H 4.915175 7.283316 7.966993 3.581796 5.776663 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764869 4.498131 2.587613 5.970603 5.889391 43 H 7.269892 2.557584 4.499277 5.745250 5.020587 44 H 3.696834 2.323796 6.411205 3.345480 2.051442 45 H 3.624964 3.890335 6.706618 2.569249 2.057722 46 H 4.223790 4.805379 5.409641 2.567365 5.213725 47 H 3.538325 4.576948 6.401330 3.903326 5.931490 48 H 4.648427 3.724850 4.678738 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806967 12.012234 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862966 0.000000 11 C 2.201372 1.318656 5.760542 11.720525 2.082946 12 C 2.440303 3.587315 3.289156 9.910085 3.468032 13 C 3.198324 4.419680 2.953894 9.960676 4.224032 14 C 4.643580 5.818271 2.463265 10.008189 5.715101 15 C 5.691047 6.889046 3.133095 10.287455 6.726723 16 C 4.971776 6.463467 1.301534 8.865648 6.189102 17 C 6.463474 8.097458 2.300813 7.744383 7.715978 18 C 5.740839 7.617400 1.376349 6.843740 7.045112 19 C 8.882416 11.095654 6.465062 1.159412 9.992811 20 C 6.220466 8.289006 2.455742 5.377785 7.515796 21 C 7.228954 9.254546 3.729603 4.819513 8.482156 22 C 7.971759 10.079784 4.867798 3.501346 9.180895 23 C 7.830737 10.036685 5.070827 2.586424 9.011679 24 C 6.910955 9.155663 4.228669 3.501574 8.108595 25 C 6.047339 8.245382 2.849237 4.820630 7.316294 26 C 3.621368 4.165714 4.409969 11.310403 4.258618 27 C 4.000782 4.543350 5.167453 11.524443 4.470027 28 C 4.963105 4.962412 6.510140 12.848782 5.124628 29 C 5.550499 5.068364 7.178638 13.908679 5.572927 30 C 5.280177 4.722965 6.658393 13.740032 5.398827 31 C 4.366485 4.258731 5.336325 12.503064 4.761982 32 H 2.094528 2.144695 6.882988 10.891801 1.077439 33 H 3.224364 2.146997 6.088921 12.467814 3.140531 34 H 3.497288 5.417265 1.961385 8.143443 4.744548 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351050 8.954535 3.340553 7.705683 8.581968 37 H 7.624764 9.511828 4.075894 5.620153 8.857912 38 H 8.841342 10.899460 5.825720 3.483152 10.018319 39 H 7.088694 9.347346 4.861799 3.484095 8.221003 40 H 5.505068 7.690733 2.492030 5.632002 6.768364 41 H 3.954500 4.918845 4.919463 10.749428 4.542462 42 H 6.461863 5.754190 8.247112 14.916534 6.338713 43 H 6.035439 5.191742 7.413519 14.629837 6.057302 44 H 3.283755 3.899733 3.763636 10.633765 4.107080 45 H 2.618415 4.195357 2.695668 8.930890 3.814472 46 H 5.622653 7.074703 2.924643 9.531962 6.711129 47 H 6.651961 7.841417 3.442848 10.486339 7.718238 48 H 5.879923 6.795550 4.132817 11.228169 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644515 4.772240 3.903890 4.682938 18 C 6.703043 4.263521 4.238405 3.656516 4.326020 19 C 10.730347 8.835956 8.881193 8.881434 9.192128 20 C 7.544411 5.242683 5.249834 4.912718 5.438197 21 C 8.531336 6.309980 6.508879 6.131035 6.725140 22 C 9.485431 7.381132 7.567855 7.321312 7.829423 23 C 9.563965 7.548622 7.585051 7.508323 7.869325 24 C 8.698316 6.686773 6.541414 6.558245 6.809054 25 C 7.652523 5.486605 5.287222 5.200079 5.508858 26 C 3.289620 2.527682 1.516853 2.516190 3.004267 27 C 4.022651 3.635847 2.525830 3.555054 3.567991 28 C 4.603168 4.771013 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702340 4.709075 5.898129 34 H 4.704609 2.636446 1.919520 2.479563 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918842 5.584718 5.821986 4.936894 5.688613 37 H 8.707592 6.489494 6.815487 6.306815 7.009139 38 H 10.311755 8.253913 8.534818 8.253653 8.805298 39 H 9.001693 7.131004 6.870027 7.025361 7.144846 40 H 7.110017 4.979881 4.552428 4.566404 4.737572 41 H 4.531189 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042186 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708430 1.398897 22 C 5.964674 4.392373 3.763907 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427012 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192011 5.722790 10.258274 6.734840 27 C 4.828128 7.187933 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874920 11.877298 8.739325 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135074 7.910538 12.682327 9.047120 31 C 4.500094 6.782019 6.560216 11.426454 7.714713 32 H 7.059186 8.501298 7.732637 10.104548 8.038573 33 H 5.474154 7.182692 7.017652 11.440421 8.010791 34 H 2.470420 4.214248 3.203601 7.088306 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934293 37 H 4.825383 2.718490 2.721968 4.570564 2.155806 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971404 9.579875 13.921222 10.586380 43 H 6.474588 8.684631 8.601610 13.555100 9.809004 44 H 3.044627 4.662567 4.599611 9.535426 5.744029 45 H 2.631747 3.929838 3.455191 7.854341 4.314524 46 H 2.745161 4.782409 4.140497 8.473146 5.014421 47 H 2.699093 4.526502 4.395805 9.382222 5.560872 48 H 3.427876 5.713616 5.374981 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015549 9.053895 8.999618 7.885098 6.674494 27 C 8.706686 9.619030 9.369456 8.139126 7.046834 28 C 10.083672 11.000515 10.733006 9.484333 8.412926 29 C 10.820416 11.834012 11.694288 10.505171 9.356470 30 C 10.279631 11.387082 11.407704 10.316558 9.085719 31 C 8.923641 10.050479 10.126518 9.085011 7.826029 32 H 8.965827 9.529503 9.243798 8.345737 7.704925 33 H 8.978229 10.028564 10.214747 9.380392 8.252640 34 H 5.149305 6.027677 5.844191 4.703429 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909844 4.235142 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087157 8.705451 7.418701 6.423834 42 H 11.894977 12.899912 12.734424 11.525899 10.396912 43 H 10.990496 12.148159 12.253548 11.212364 9.951690 44 H 6.707969 7.877709 8.206659 7.445529 6.197698 45 H 5.310474 6.355993 6.568131 5.796682 4.630909 46 H 6.362753 7.338485 7.212650 6.061744 4.842036 47 H 6.749224 7.894675 8.044739 7.085130 5.784552 48 H 7.780711 8.868342 8.852767 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138748 5.137766 5.713047 6.259826 6.255387 33 H 3.393775 4.307317 4.736947 4.448334 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938511 9.113510 37 H 8.326250 9.154271 10.513626 11.135755 10.472772 38 H 10.034519 10.646482 12.028875 12.830311 12.335242 39 H 8.101101 8.172871 9.469765 10.584742 10.536172 40 H 5.845683 6.097738 7.445944 8.444768 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360043 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038887 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416208 5.388152 5.246160 0.000000 35 H 2.804243 7.004624 4.399276 3.488798 0.000000 36 H 7.763652 9.348714 8.016778 5.250621 5.199769 37 H 9.098696 9.414655 9.050806 5.696857 6.828818 38 H 10.984092 10.350827 10.832951 7.057686 8.936627 39 H 9.377381 8.350000 9.752864 4.963954 8.038071 40 H 7.067293 7.169663 7.724691 2.691071 5.585016 41 H 3.358320 5.064695 5.006591 3.154340 4.414025 42 H 3.376735 6.943424 5.222101 6.904326 5.947148 43 H 2.129379 6.934117 3.784992 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255554 46 H 4.353277 7.438482 6.391901 2.552962 3.054030 47 H 4.500953 8.579707 6.691633 3.837355 2.508586 48 H 3.199573 7.595330 5.774870 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844834 10.138307 7.348474 5.422741 42 H 10.993714 12.213760 13.900985 11.566758 9.466288 43 H 9.610308 11.099072 13.062640 11.485732 9.182445 44 H 5.522586 6.719455 8.685143 7.983129 5.777195 45 H 4.826465 5.503105 7.206581 6.318483 4.272234 46 H 5.800026 6.802174 8.358545 6.287337 3.970841 47 H 5.429673 6.936636 8.818345 7.499752 5.133083 48 H 6.718203 8.072415 9.857033 7.990533 5.625131 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118506 1.767090 0.000000 46 H 3.371526 6.436928 6.187930 4.651631 4.331888 47 H 4.720230 6.816442 6.074745 4.766735 4.906389 48 H 3.315815 5.104012 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467743530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069223338 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000007 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1370. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 3366 1948. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 440. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000123 0.000005673 0.000002237 2 9 0.000002901 0.000004287 0.000002009 3 9 -0.000002765 -0.000002410 -0.000001251 4 8 -0.000001067 -0.000001325 -0.000000651 5 7 0.000004785 -0.000001401 0.000000170 6 7 0.000004493 -0.000003671 -0.000000920 7 7 0.000007562 -0.000003092 -0.000000252 8 7 -0.000001433 0.000001286 0.000000251 9 7 -0.000003652 -0.000007440 -0.000003332 10 6 0.000006203 -0.000004641 -0.000001104 11 6 0.000006433 -0.000000950 0.000000440 12 6 0.000003195 0.000000641 0.000000605 13 6 0.000000243 0.000000725 0.000000350 14 6 -0.000001144 0.000003184 0.000001086 15 6 -0.000004057 0.000003404 0.000000825 16 6 -0.000000880 0.000003148 0.000001139 17 6 -0.000000367 0.000004061 0.000001531 18 6 -0.000001102 0.000001737 0.000000453 19 6 -0.000003260 -0.000005871 -0.000002709 20 6 -0.000001598 -0.000000268 -0.000000254 21 6 -0.000000898 -0.000000040 -0.000000069 22 6 -0.000001334 -0.000001913 -0.000000905 23 6 -0.000002641 -0.000004004 -0.000001859 24 6 -0.000003437 -0.000004222 -0.000001974 25 6 -0.000002869 -0.000002366 -0.000001291 26 6 0.000000149 0.000000848 0.000000375 27 6 -0.000001239 -0.000000873 -0.000000511 28 6 -0.000001320 -0.000000754 -0.000000480 29 6 -0.000000085 0.000001037 0.000000400 30 6 0.000001373 0.000002744 0.000001209 31 6 0.000001399 0.000002666 0.000001179 32 1 0.000006567 -0.000006704 -0.000001783 33 1 0.000006794 0.000000909 0.000001156 34 1 -0.000001336 -0.000001186 -0.000000618 35 1 -0.000000110 0.000004761 0.000001819 36 1 0.000000129 0.000004849 0.000001886 37 1 0.000000157 0.000001565 0.000000619 38 1 -0.000000794 -0.000001709 -0.000000756 39 1 -0.000004448 -0.000005832 -0.000002794 40 1 -0.000003523 -0.000002514 -0.000001407 41 1 -0.000002295 -0.000002269 -0.000001145 42 1 -0.000000181 0.000001053 0.000000384 43 1 0.000002429 0.000004155 0.000001906 44 1 0.000004057 0.000002354 0.000001402 45 1 0.000003127 0.000000064 0.000000411 46 1 -0.000005045 0.000001758 0.000000067 47 1 -0.000004998 0.000005045 0.000001335 48 1 -0.000004239 0.000003503 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007562 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 241 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 241 DE= -3.32D-11 DEPred=-4.20D-11 R= 7.90D-01 Trust test= 7.90D-01 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-4.83301259D-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= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 -0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 -0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 -0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 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-0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-1.453997D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103169 6.706956 2 9 0 -1.697962 11.030868 3.033327 3 9 0 2.321126 9.169670 -0.074250 4 8 0 1.177304 8.315294 4.492333 5 7 0 1.079662 11.286656 4.980767 6 7 0 2.365466 11.070298 5.325491 7 7 0 2.158602 13.025042 4.211874 8 7 0 -0.480507 7.326305 6.511776 9 7 0 3.577050 4.015043 12.028611 10 6 0 2.968327 12.140064 4.844099 11 6 0 0.977276 12.448353 4.315574 12 6 0 0.046927 10.313797 5.240857 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262519 7.089592 3.487090 16 6 0 -1.427901 7.895380 5.824324 17 6 0 -2.170535 7.374843 8.072287 18 6 0 -0.877207 7.027837 7.795475 19 6 0 2.820730 4.525180 11.313085 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209387 6.270706 10.078589 22 6 0 0.686349 5.659809 10.934072 23 6 0 1.889807 5.153219 10.432567 24 6 0 2.181381 5.264887 9.070398 25 6 0 1.275718 5.875526 8.223227 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221324 9.171599 1.995005 28 6 0 1.317692 9.627937 0.693625 29 6 0 0.424056 10.533393 0.153382 30 6 0 -0.604301 11.000367 0.960188 31 6 0 -0.697942 10.542418 2.259047 32 1 0 4.029024 12.289407 4.960259 33 1 0 0.037510 12.824267 3.946817 34 1 0 0.991855 7.854060 5.328285 35 1 0 -2.085136 8.975091 4.125317 36 1 0 -2.727367 7.232204 8.982012 37 1 0 -1.127607 6.672461 10.482503 38 1 0 0.464460 5.577886 11.988006 39 1 0 3.110702 4.872381 8.684002 40 1 0 1.494926 5.956751 7.169190 41 1 0 1.937661 8.464710 2.381690 42 1 0 0.534544 10.864835 -0.868151 43 1 0 -1.328842 11.713591 0.596347 44 1 0 -0.907540 10.831522 5.209452 45 1 0 0.199153 9.921029 6.243299 46 1 0 -0.412100 6.452176 3.721654 47 1 0 -2.178050 6.518130 3.627609 48 1 0 -1.197691 7.387422 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849547 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647055 4.215471 4.784555 0.000000 5 N 5.382628 3.401932 5.619258 3.012822 0.000000 6 N 6.201996 4.665513 5.724644 3.113828 1.348680 7 N 7.487721 4.498754 5.767249 4.819059 2.185702 8 N 2.551101 5.225475 7.390729 2.793670 4.523550 9 N 9.328374 12.568320 13.214642 9.002578 10.430024 10 C 7.364405 5.126740 5.782064 4.237967 2.077026 11 C 6.297041 3.287905 5.641475 4.141670 1.342573 12 C 3.966862 2.903793 5.893332 2.414965 1.442444 13 C 3.993460 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752961 3.991136 5.463733 2.909570 5.033113 16 C 1.731166 4.206409 7.104378 2.955947 4.301187 17 C 1.711870 6.243473 9.474306 4.990846 5.951769 18 C 2.538386 6.275025 8.760670 4.097476 5.467125 19 C 8.171589 11.458488 12.308220 7.974238 9.425876 20 C 3.975443 7.546957 9.488471 4.771025 6.242609 21 C 4.688197 8.631958 10.857606 6.108151 7.266993 22 C 6.059623 9.846572 11.669394 6.984886 8.201094 23 C 6.749037 10.107799 11.256603 6.767035 8.246061 24 C 6.283988 9.205545 9.944418 5.592122 7.362104 25 C 4.971897 7.896542 8.988458 4.458893 6.311285 26 C 5.204116 2.363733 3.615437 2.349629 2.869891 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021558 4.602999 29 C 7.740925 3.611721 2.347430 4.930907 4.929591 30 C 6.833831 2.344127 3.602726 4.781191 4.368381 31 C 5.531213 1.355778 4.055056 3.669359 3.334895 32 H 8.283892 6.172143 6.164086 4.913739 3.115231 33 H 6.208973 2.657557 5.894061 4.682687 2.125883 34 H 4.138782 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132767 10.547840 6.047872 6.851424 37 H 4.410472 8.649349 11.383095 6.625229 7.512119 38 H 6.753043 10.705015 12.721876 8.011658 9.059245 39 H 7.106787 9.642630 9.787599 5.758625 7.679974 40 H 4.915176 7.283306 7.966986 3.581783 5.776637 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889391 43 H 7.269896 2.557584 4.499277 5.745250 5.020588 44 H 3.696845 2.323795 6.411204 3.345480 2.051443 45 H 3.624973 3.890335 6.706618 2.569250 2.057722 46 H 4.223786 4.805377 5.409638 2.567365 5.213724 47 H 3.538317 4.576948 6.401329 3.903326 5.931490 48 H 4.648422 3.724848 4.678738 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850187 6.688053 0.000000 9 N 9.806955 12.012221 7.606819 0.000000 10 C 1.318931 1.355931 6.152063 10.862951 0.000000 11 C 2.201372 1.318656 5.760539 11.720515 2.082946 12 C 2.440303 3.587315 3.289154 9.910079 3.468032 13 C 3.198323 4.419680 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008189 5.715100 15 C 5.691046 6.889046 3.133098 10.287461 6.726722 16 C 4.971777 6.463469 1.301534 8.865648 6.189103 17 C 6.463480 8.097466 2.300813 7.744384 7.715985 18 C 5.740839 7.617401 1.376349 6.843740 7.045113 19 C 8.882405 11.095642 6.465063 1.159412 9.992799 20 C 6.220463 8.289004 2.455743 5.377785 7.515793 21 C 7.228962 9.254554 3.729604 4.819513 8.482164 22 C 7.971763 10.079788 4.867798 3.501346 9.180899 23 C 7.830728 10.036676 5.070828 2.586424 9.011669 24 C 6.910934 9.155642 4.228669 3.501574 8.108572 25 C 6.047320 8.245363 2.849237 4.820629 7.316274 26 C 3.621368 4.165714 4.409968 11.310401 4.258618 27 C 4.000782 4.543349 5.167453 11.524442 4.470027 28 C 4.963106 4.962412 6.510140 12.848781 5.124628 29 C 5.550500 5.068365 7.178637 13.908678 5.572928 30 C 5.280178 4.722966 6.658393 13.740030 5.398828 31 C 4.366486 4.258732 5.336325 12.503061 4.761984 32 H 2.094528 2.144695 6.882983 10.891785 1.077439 33 H 3.224364 2.146997 6.088920 12.467804 3.140531 34 H 3.497285 5.417262 1.961384 8.143442 4.744545 35 H 5.063414 5.866763 3.314893 10.914416 6.005929 36 H 7.351058 8.954545 3.340553 7.705684 8.581978 37 H 7.624782 9.511847 4.075895 5.620153 8.857932 38 H 8.841352 10.899471 5.825721 3.483152 10.018330 39 H 7.088663 9.347315 4.861799 3.484095 8.220969 40 H 5.505036 7.690704 2.492029 5.632001 6.768332 41 H 3.954500 4.918844 4.919463 10.749427 4.542461 42 H 6.461864 5.754191 8.247112 14.916533 6.338715 43 H 6.035440 5.191744 7.413518 14.629835 6.057304 44 H 3.283755 3.899733 3.763635 10.633760 4.107080 45 H 2.618415 4.195357 2.695665 8.930884 3.814472 46 H 5.622652 7.074701 2.924648 9.531970 6.711128 47 H 6.651960 7.841417 3.442851 10.486346 7.718237 48 H 5.879923 6.795550 4.132820 11.228175 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892108 2.503813 1.499648 2.477763 17 C 7.054226 4.644522 4.772243 3.903889 4.682936 18 C 6.703045 4.263523 4.238406 3.656517 4.326021 19 C 10.730338 8.835951 8.881191 8.881435 9.192134 20 C 7.544410 5.242682 5.249833 4.912719 5.438199 21 C 8.531344 6.309987 6.508884 6.131036 6.725140 22 C 9.485435 7.381136 7.567858 7.321314 7.829425 23 C 9.563958 7.548618 7.585049 7.508324 7.869330 24 C 8.698299 6.686761 6.541408 6.558245 6.809062 25 C 7.652508 5.486594 5.287216 5.200079 5.508865 26 C 3.289619 2.527682 1.516853 2.516189 3.004266 27 C 4.022651 3.635847 2.525830 3.555053 3.567990 28 C 4.603167 4.771013 3.793503 4.696192 4.572104 29 C 4.614864 5.106158 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824374 3.702340 4.709076 5.898129 34 H 4.704607 2.636445 1.919520 2.479564 3.009420 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918853 5.584726 5.821988 4.936894 5.688610 37 H 8.707610 6.489508 6.815495 6.306817 7.009137 38 H 10.311765 8.253921 8.534823 8.253655 8.805298 39 H 9.001667 7.130987 6.870018 7.025361 7.144856 40 H 7.109992 4.979862 4.552417 4.566403 4.737583 41 H 4.531188 3.894719 2.722396 3.780375 3.654314 42 H 5.438248 6.153161 5.413612 6.115855 6.037386 43 H 4.437421 5.042186 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258273 6.734840 27 C 4.828128 7.187934 6.530314 10.534416 7.363126 28 C 6.071582 8.466925 7.874921 11.877297 8.739325 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135076 7.910539 12.682325 9.047120 31 C 4.500094 6.782022 6.560217 11.426452 7.714713 32 H 7.059186 8.501305 7.732636 10.104533 8.038569 33 H 5.474157 7.182701 7.017654 11.440413 8.010791 34 H 2.470421 4.214250 3.203602 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774111 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634625 2.667530 3.396653 39 H 6.157531 5.876050 4.619404 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971406 9.579875 13.921221 10.586380 43 H 6.474589 8.684634 8.601611 13.555098 9.809004 44 H 3.044630 4.662575 4.599614 9.535422 5.744029 45 H 2.631748 3.929845 3.455193 7.854335 4.314523 46 H 2.745162 4.782407 4.140499 8.473153 5.014426 47 H 2.699093 4.526497 4.395805 9.382228 5.560874 48 H 3.427876 5.713614 5.374982 10.150576 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015553 9.053898 8.999617 7.885094 6.674489 27 C 8.706690 9.619033 9.369456 8.139122 7.046830 28 C 10.083676 11.000518 10.733006 9.484329 8.412922 29 C 10.820420 11.834015 11.694287 10.505167 9.356466 30 C 10.279635 11.387085 11.407703 10.316553 9.085715 31 C 8.923645 10.050482 10.126516 9.085006 7.826024 32 H 8.965835 9.529506 9.243786 8.345712 7.704903 33 H 8.978237 10.028568 10.214741 9.380378 8.252626 34 H 5.149309 6.027680 5.844190 4.703425 3.517935 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286478 9.087160 8.705451 7.418698 6.423830 42 H 11.894981 12.899915 12.734423 11.525895 10.396908 43 H 10.990500 12.148162 12.253547 11.212359 9.951685 44 H 6.707976 7.877713 8.206656 7.445519 6.197689 45 H 5.310481 6.355998 6.568127 5.796669 4.630896 46 H 6.362754 7.338488 7.212657 6.061754 4.842046 47 H 6.749222 7.894675 8.044744 7.085141 5.784562 48 H 7.780712 8.868344 8.852772 7.736755 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713048 6.259828 6.255389 33 H 3.393774 4.307316 4.736945 4.448333 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234999 8.256615 9.528872 9.938512 9.113513 37 H 8.326258 9.154278 10.513632 11.135762 10.472780 38 H 10.034523 10.646487 12.028880 12.830316 12.335247 39 H 8.101093 8.172864 9.469758 10.584734 10.536164 40 H 5.845673 6.097729 7.445936 8.444760 8.270219 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360041 3.611738 4.716630 5.485258 5.324348 47 H 3.995957 4.611078 5.522624 5.912999 5.448144 48 H 2.664145 3.038887 3.795298 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388149 5.246159 0.000000 35 H 2.804244 7.004624 4.399278 3.488798 0.000000 36 H 7.763655 9.348723 8.016789 5.250623 5.199769 37 H 9.098704 9.414675 9.050824 5.696864 6.828820 38 H 10.984097 10.350838 10.832961 7.057691 8.936628 39 H 9.377373 8.349961 9.752841 4.963946 8.038070 40 H 7.067284 7.169628 7.724670 2.691058 5.585014 41 H 3.358320 5.064694 5.006589 3.154340 4.414026 42 H 3.376735 6.943426 5.222100 6.904326 5.947149 43 H 2.129379 6.934120 3.784993 6.532446 4.530452 44 H 2.971936 5.153367 2.541339 3.533709 2.451207 45 H 4.131001 4.682234 3.705233 2.395410 3.255553 46 H 4.353275 7.438480 6.391901 2.552965 3.054030 47 H 4.500953 8.579706 6.691634 3.837356 2.508586 48 H 3.199572 7.595330 5.774870 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844840 10.138312 7.348467 5.422732 42 H 10.993716 12.213767 13.900990 11.566750 9.466281 43 H 9.610311 11.099080 13.062645 11.485724 9.182436 44 H 5.522596 6.719470 8.685152 7.983114 5.777180 45 H 4.826474 5.503121 7.206590 6.318464 4.272213 46 H 5.800024 6.802173 8.358547 6.287350 3.970856 47 H 5.429667 6.936629 8.818342 7.499766 5.133098 48 H 6.718200 8.072414 9.857035 7.990543 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436925 6.187928 4.651631 4.331889 47 H 4.720230 6.816441 6.074744 4.766736 4.906389 48 H 3.315815 5.104010 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467314424 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068794254 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 84. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 101. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 4.19D-15 for 1364 31. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000176 0.000005687 0.000002180 2 9 0.000002890 0.000004304 0.000002003 3 9 -0.000002728 -0.000002420 -0.000001286 4 8 -0.000001106 -0.000001330 -0.000000618 5 7 0.000004739 -0.000001152 -0.000000025 6 7 0.000004734 -0.000003764 -0.000000766 7 7 0.000007235 -0.000003153 -0.000000302 8 7 -0.000001453 0.000001245 0.000000321 9 7 -0.000003609 -0.000007486 -0.000003285 10 6 0.000006252 -0.000004760 -0.000001051 11 6 0.000006410 -0.000000781 0.000000407 12 6 0.000003073 0.000000489 0.000000599 13 6 0.000000315 0.000000806 0.000000291 14 6 -0.000001144 0.000003149 0.000001125 15 6 -0.000004042 0.000003395 0.000000818 16 6 -0.000001005 0.000003218 0.000001031 17 6 -0.000000207 0.000004041 0.000001508 18 6 -0.000001122 0.000001660 0.000000649 19 6 -0.000003272 -0.000005849 -0.000002734 20 6 -0.000001646 -0.000000223 -0.000000294 21 6 -0.000000842 -0.000000033 -0.000000140 22 6 -0.000001358 -0.000001870 -0.000000913 23 6 -0.000002691 -0.000003986 -0.000001834 24 6 -0.000003458 -0.000004230 -0.000002042 25 6 -0.000002918 -0.000002373 -0.000001243 26 6 0.000000154 0.000000877 0.000000309 27 6 -0.000001300 -0.000000835 -0.000000465 28 6 -0.000001371 -0.000000750 -0.000000399 29 6 -0.000000065 0.000001037 0.000000368 30 6 0.000001360 0.000002741 0.000001235 31 6 0.000001502 0.000002564 0.000001211 32 1 0.000006602 -0.000006696 -0.000001774 33 1 0.000006911 0.000000844 0.000001207 34 1 -0.000001317 -0.000001172 -0.000000634 35 1 -0.000000112 0.000004752 0.000001831 36 1 0.000000135 0.000004848 0.000001894 37 1 0.000000162 0.000001590 0.000000625 38 1 -0.000000783 -0.000001692 -0.000000765 39 1 -0.000004448 -0.000005857 -0.000002801 40 1 -0.000003522 -0.000002537 -0.000001415 41 1 -0.000002304 -0.000002250 -0.000001160 42 1 -0.000000184 0.000001056 0.000000380 43 1 0.000002411 0.000004167 0.000001895 44 1 0.000004093 0.000002344 0.000001404 45 1 0.000003150 0.000000082 0.000000419 46 1 -0.000005063 0.000001767 0.000000061 47 1 -0.000004998 0.000005043 0.000001332 48 1 -0.000004237 0.000003495 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007486 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000147 RMS 0.000000034 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= 4.82D-11 DEPred=-1.45D-12 R=-3.32D+01 Trust test=-3.32D+01 RLast= 2.68D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-2.47434597D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002965 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 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=-1.137135D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902582 8.103194 6.706962 2 9 0 -1.697968 11.030856 3.033319 3 9 0 2.321144 9.169682 -0.074240 4 8 0 1.177310 8.315302 4.492340 5 7 0 1.079645 11.286666 4.980768 6 7 0 2.365450 11.070319 5.325498 7 7 0 2.158573 13.025060 4.211877 8 7 0 -0.480507 7.326297 6.511773 9 7 0 3.577039 4.015009 12.028599 10 6 0 2.968303 12.140089 4.844106 11 6 0 0.977252 12.448361 4.315574 12 6 0 0.046917 10.313799 5.240856 13 6 0 0.063484 9.133607 4.239504 14 6 0 -1.258128 8.319258 4.395880 15 6 0 -1.262502 7.089582 3.487093 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170523 7.374868 8.072294 18 6 0 -0.877202 7.027844 7.795476 19 6 0 2.820722 4.525153 11.313075 20 6 0 0.069099 6.385312 8.712489 21 6 0 -0.209363 6.270746 10.078595 22 6 0 0.686370 5.659840 10.934076 23 6 0 1.889803 5.153201 10.432561 24 6 0 2.181355 5.264829 9.070384 25 6 0 1.275696 5.875477 8.223215 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221335 9.171605 1.995010 28 6 0 1.317704 9.627942 0.693630 29 6 0 0.424065 10.533392 0.153382 30 6 0 -0.604299 11.000360 0.960184 31 6 0 -0.697941 10.542411 2.259043 32 1 0 4.028999 12.289442 4.960270 33 1 0 0.037484 12.824266 3.946813 34 1 0 0.991858 7.854064 5.328288 35 1 0 -2.085133 8.975079 4.125309 36 1 0 -2.727352 7.232241 8.982024 37 1 0 -1.127563 6.672542 10.482517 38 1 0 0.464498 5.577950 11.988016 39 1 0 3.110656 4.872285 8.683979 40 1 0 1.494886 5.956671 7.169172 41 1 0 1.937675 8.464721 2.381699 42 1 0 0.534554 10.864834 -0.868151 43 1 0 -1.328843 11.713579 0.596339 44 1 0 -0.907554 10.831516 5.209449 45 1 0 0.199145 9.921033 6.243299 46 1 0 -0.412081 6.452170 3.721665 47 1 0 -2.178032 6.518117 3.627607 48 1 0 -1.197666 7.387408 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849532 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647049 4.215471 4.784556 0.000000 5 N 5.382599 3.401931 5.619258 3.012823 0.000000 6 N 6.201970 4.665512 5.724645 3.113831 1.348680 7 N 7.487690 4.498751 5.767250 4.819061 2.185702 8 N 2.551101 5.225477 7.390730 2.793672 4.523558 9 N 9.328373 12.568328 13.214637 9.002579 10.430048 10 C 7.364377 5.126737 5.782064 4.237970 2.077026 11 C 6.297010 3.287902 5.641477 4.141672 1.342573 12 C 3.966836 2.903793 5.893332 2.414965 1.442444 13 C 3.993450 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752976 3.991138 5.463737 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301184 17 C 1.711870 6.243463 9.474305 4.990840 5.951747 18 C 2.538386 6.275022 8.760669 4.097473 5.467120 19 C 8.171588 11.458494 12.308216 7.974238 9.425897 20 C 3.975442 7.546958 9.488469 4.771023 6.242613 21 C 4.688198 8.631947 10.857595 6.108136 7.266969 22 C 6.059623 9.846565 11.669383 6.984874 8.201080 23 C 6.749036 10.107804 11.256600 6.767034 8.246077 24 C 6.283987 9.205562 9.944424 5.592136 7.362149 25 C 4.971895 7.896558 8.988466 4.458908 6.311329 26 C 5.204109 2.363733 3.615437 2.349630 2.869891 27 C 6.352219 3.613478 2.343370 2.640426 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602998 29 C 7.740921 3.611721 2.347430 4.930908 4.929591 30 C 6.833823 2.344127 3.602726 4.781191 4.368380 31 C 5.531203 1.355778 4.055056 3.669359 3.334894 32 H 8.283865 6.172141 6.164087 4.913743 3.115231 33 H 6.208940 2.657553 5.894062 4.682687 2.125883 34 H 4.138776 4.753320 5.717094 0.972596 3.451266 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132755 10.547839 6.047865 6.851397 37 H 4.410473 8.649325 11.383076 6.625204 7.512067 38 H 6.753045 10.705001 12.721859 8.011640 9.059215 39 H 7.106785 9.642656 9.787612 5.758649 7.680043 40 H 4.915172 7.283333 7.967004 3.581819 5.776710 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889390 43 H 7.269886 2.557583 4.499277 5.745251 5.020586 44 H 3.696813 2.323797 6.411205 3.345479 2.051442 45 H 3.624945 3.890336 6.706617 2.569248 2.057722 46 H 4.223798 4.805381 5.409648 2.567366 5.213727 47 H 3.538343 4.576948 6.401332 3.903326 5.931490 48 H 4.648437 3.724853 4.678739 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688062 0.000000 9 N 9.806983 12.012252 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862984 0.000000 11 C 2.201372 1.318656 5.760547 11.720541 2.082946 12 C 2.440303 3.587314 3.289160 9.910094 3.468032 13 C 3.198325 4.419680 2.953896 9.960678 4.224033 14 C 4.643581 5.818271 2.463264 10.008186 5.715101 15 C 5.691048 6.889047 3.133088 10.287443 6.726724 16 C 4.971775 6.463465 1.301534 8.865647 6.189101 17 C 6.463458 8.097442 2.300813 7.744383 7.715962 18 C 5.740835 7.617396 1.376349 6.843739 7.045109 19 C 8.882430 11.095669 6.465061 1.159412 9.992828 20 C 6.220468 8.289009 2.455742 5.377784 7.515799 21 C 7.228935 9.254527 3.729601 4.819513 8.482136 22 C 7.971746 10.079772 4.867796 3.501345 9.180881 23 C 7.830748 10.036698 5.070827 2.586424 9.011692 24 C 6.910989 9.155697 4.228669 3.501574 8.108632 25 C 6.047372 8.245414 2.849238 4.820629 7.316329 26 C 3.621369 4.165714 4.409970 11.310404 4.258618 27 C 4.000783 4.543350 5.167454 11.524441 4.470028 28 C 4.963106 4.962412 6.510140 12.848780 5.124628 29 C 5.550500 5.068363 7.178638 13.908679 5.572927 30 C 5.280177 4.722963 6.658394 13.740034 5.398826 31 C 4.366486 4.258730 5.336327 12.503066 4.761982 32 H 2.094528 2.144695 6.882994 10.891822 1.077439 33 H 3.224364 2.146997 6.088925 12.467828 3.140531 34 H 3.497293 5.417269 1.961385 8.143443 4.744553 35 H 5.063415 5.866761 3.314894 10.914416 6.005929 36 H 7.351030 8.954513 3.340553 7.705682 8.581947 37 H 7.624725 9.511788 4.075891 5.620153 8.857871 38 H 8.841317 10.899435 5.825718 3.483151 10.018292 39 H 7.088749 9.347401 4.861800 3.484095 8.221063 40 H 5.505126 7.690786 2.492032 5.632002 6.768423 41 H 3.954502 4.918846 4.919464 10.749424 4.542464 42 H 6.461864 5.754189 8.247113 14.916533 6.338713 43 H 6.035439 5.191740 7.413520 14.629840 6.057301 44 H 3.283755 3.899733 3.763639 10.633774 4.107080 45 H 2.618414 4.195357 2.695674 8.930900 3.814472 46 H 5.622656 7.074706 2.924634 9.531945 6.711133 47 H 6.651962 7.841417 3.442842 10.486327 7.718239 48 H 5.879923 6.795550 4.132811 11.228155 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054202 4.644502 4.772235 3.903890 4.682944 18 C 6.703039 4.263518 4.238404 3.656516 4.326018 19 C 10.730361 8.835964 8.881194 8.881432 9.192117 20 C 7.544413 5.242684 5.249833 4.912717 5.438191 21 C 8.531319 6.309967 6.508871 6.131032 6.725139 22 C 9.485420 7.381123 7.567848 7.321310 7.829420 23 C 9.563976 7.548628 7.585052 7.508321 7.869315 24 C 8.698346 6.686794 6.541423 6.558244 6.809039 25 C 7.652551 5.486626 5.287232 5.200079 5.508843 26 C 3.289620 2.527682 1.516853 2.516190 3.004269 27 C 4.022652 3.635847 2.525830 3.555054 3.567993 28 C 4.603168 4.771013 3.793503 4.696193 4.572108 29 C 4.614863 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702339 4.709074 5.898128 34 H 4.704612 2.636448 1.919520 2.479562 3.009413 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918822 5.584702 5.821979 4.936895 5.688621 37 H 8.707556 6.489466 6.815471 6.306811 7.009144 38 H 10.311733 8.253897 8.534808 8.253650 8.805297 39 H 9.001740 7.131036 6.870042 7.025360 7.144826 40 H 7.110064 4.979918 4.552448 4.566404 4.737550 41 H 4.531189 3.894719 2.722396 3.780376 3.654317 42 H 5.438248 6.153161 5.413612 6.115856 6.037390 43 H 4.437419 5.042186 4.676268 5.095383 5.453641 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213098 46 H 6.183631 4.175021 2.772079 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835225 6.192007 5.722788 10.258275 6.734839 27 C 4.828128 7.187931 6.530312 10.534415 7.363125 28 C 6.071583 8.466922 7.874919 11.877296 8.739323 29 C 6.522917 8.911640 8.507865 12.898901 9.517924 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782014 6.560214 11.426456 7.714713 32 H 7.059185 8.501282 7.732633 10.104566 8.038576 33 H 5.474150 7.182676 7.017648 11.440433 8.010793 34 H 2.470419 4.214244 3.203599 7.088305 3.802832 35 H 2.117631 4.259890 4.326771 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718493 2.721968 4.570564 2.155806 38 H 6.851478 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032634 2.677026 4.580286 2.144395 41 H 4.847977 7.102672 6.268742 9.801503 6.920579 42 H 7.580111 9.971402 9.579874 13.921221 10.586379 43 H 6.474587 8.684627 8.601608 13.555102 9.809004 44 H 3.044623 4.662552 4.599607 9.535434 5.744029 45 H 2.631744 3.929822 3.455187 7.854350 4.314526 46 H 2.745160 4.782412 4.140492 8.473129 5.014412 47 H 2.699095 4.526514 4.395807 9.382210 5.560869 48 H 3.427876 5.713621 5.374980 10.150556 6.475061 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015541 9.053888 8.999618 7.885106 6.674503 27 C 8.706678 9.619022 9.369455 8.139131 7.046840 28 C 10.083664 11.000507 10.733004 9.484337 8.412932 29 C 10.820409 11.834005 11.694287 10.505177 9.356477 30 C 10.279623 11.387076 11.407705 10.316566 9.085727 31 C 8.923633 10.050473 10.126519 9.085020 7.826038 32 H 8.965806 9.529488 9.243812 8.345778 7.704962 33 H 8.978214 10.028554 10.214756 9.380419 8.252664 34 H 5.149296 6.027669 5.844190 4.703437 3.517950 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909846 4.235144 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286466 9.087149 8.705448 7.418705 6.423839 42 H 11.894970 12.899905 12.734422 11.525904 10.396918 43 H 10.990489 12.148153 12.253550 11.212372 9.951698 44 H 6.707957 7.877701 8.206665 7.445548 6.197716 45 H 5.310459 6.355984 6.568139 5.796706 4.630934 46 H 6.362749 7.338477 7.212635 6.061723 4.842016 47 H 6.749230 7.894677 8.044729 7.085111 5.784534 48 H 7.780709 8.868337 8.852756 7.736731 6.467187 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138749 5.137767 5.713048 6.259826 6.255387 33 H 3.393774 4.307316 4.736946 4.448333 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038892 36 H 7.234992 8.256611 9.528869 9.938508 9.113506 37 H 8.326236 9.154257 10.513612 11.135742 10.472758 38 H 10.034508 10.646471 12.028864 12.830300 12.335232 39 H 8.101115 8.172882 9.469775 10.584753 10.536186 40 H 5.845699 6.097752 7.445957 8.444782 8.270242 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611747 4.716639 5.485267 5.324355 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388158 5.246162 0.000000 35 H 2.804243 7.004625 4.399274 3.488797 0.000000 36 H 7.763646 9.348693 8.016758 5.250616 5.199770 37 H 9.098681 9.414612 9.050773 5.696843 6.828815 38 H 10.984082 10.350798 10.832931 7.057675 8.936625 39 H 9.377396 8.350065 9.752904 4.963968 8.038073 40 H 7.067310 7.169726 7.724732 2.691094 5.585018 41 H 3.358320 5.064697 5.006590 3.154339 4.414026 42 H 3.376735 6.943424 5.222100 6.904326 5.947148 43 H 2.129379 6.934117 3.784990 6.532446 4.530451 44 H 2.971937 5.153366 2.541338 3.533710 2.451206 45 H 4.131001 4.682233 3.705232 2.395412 3.255555 46 H 4.353281 7.438486 6.391902 2.552957 3.054030 47 H 4.500953 8.579709 6.691631 3.837352 2.508585 48 H 3.199576 7.595330 5.774870 3.652636 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263641 0.000000 38 H 4.686211 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175926 8.844820 10.138295 7.348484 5.422755 42 H 10.993712 12.213747 13.900974 11.566768 9.466301 43 H 9.610303 11.099058 13.062631 11.485747 9.182459 44 H 5.522569 6.719429 8.685129 7.983158 5.777226 45 H 4.826447 5.503074 7.206563 6.318518 4.272277 46 H 5.800031 6.802176 8.358541 6.287311 3.970812 47 H 5.429688 6.936651 8.818352 7.499725 5.133052 48 H 6.718211 8.072418 9.857031 7.990512 5.625110 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371531 6.436935 6.187935 4.651630 4.331887 47 H 4.720232 6.816444 6.074745 4.766734 4.906389 48 H 3.315813 5.104015 4.705302 4.427658 4.776955 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469269327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070749098 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2291 230. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000021 0.000005699 0.000002230 2 9 0.000002902 0.000004266 0.000002025 3 9 -0.000002768 -0.000002420 -0.000001240 4 8 -0.000001014 -0.000001352 -0.000000720 5 7 0.000004785 -0.000001368 0.000000292 6 7 0.000004383 -0.000003671 -0.000001077 7 7 0.000007615 -0.000002925 -0.000000262 8 7 -0.000001493 0.000001275 0.000000347 9 7 -0.000003587 -0.000007477 -0.000003279 10 6 0.000006230 -0.000004687 -0.000001023 11 6 0.000006403 -0.000001210 0.000000398 12 6 0.000003227 0.000000738 0.000000639 13 6 0.000000159 0.000000745 0.000000393 14 6 -0.000001100 0.000003217 0.000001009 15 6 -0.000004051 0.000003357 0.000000790 16 6 -0.000000718 0.000003103 0.000001277 17 6 -0.000000285 0.000004001 0.000001523 18 6 -0.000001038 0.000001802 0.000000320 19 6 -0.000003447 -0.000005751 -0.000002872 20 6 -0.000001622 -0.000000251 -0.000000342 21 6 -0.000000885 -0.000000060 -0.000000028 22 6 -0.000001252 -0.000001977 -0.000000912 23 6 -0.000002556 -0.000004050 -0.000001812 24 6 -0.000003445 -0.000004210 -0.000001862 25 6 -0.000002874 -0.000002359 -0.000001281 26 6 0.000000151 0.000000824 0.000000416 27 6 -0.000001240 -0.000000877 -0.000000509 28 6 -0.000001342 -0.000000708 -0.000000533 29 6 -0.000000074 0.000001003 0.000000431 30 6 0.000001384 0.000002742 0.000001204 31 6 0.000001387 0.000002700 0.000001158 32 1 0.000006590 -0.000006699 -0.000001791 33 1 0.000006805 0.000000951 0.000001151 34 1 -0.000001342 -0.000001205 -0.000000577 35 1 -0.000000130 0.000004782 0.000001808 36 1 0.000000096 0.000004857 0.000001883 37 1 0.000000128 0.000001533 0.000000616 38 1 -0.000000815 -0.000001718 -0.000000787 39 1 -0.000004461 -0.000005797 -0.000002799 40 1 -0.000003516 -0.000002494 -0.000001396 41 1 -0.000002288 -0.000002289 -0.000001142 42 1 -0.000000186 0.000001051 0.000000395 43 1 0.000002438 0.000004152 0.000001907 44 1 0.000004071 0.000002347 0.000001402 45 1 0.000003102 0.000000065 0.000000385 46 1 -0.000005048 0.000001776 0.000000073 47 1 -0.000005008 0.000005046 0.000001344 48 1 -0.000004248 0.000003519 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007615 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000060 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= -6.91D-11 DEPred=-1.14D-11 R= 6.08D+00 Trust test= 6.08D+00 RLast= 7.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-7.70829002D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-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 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000318 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-3.497921D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902603 8.103150 6.706951 2 9 0 -1.697957 11.030876 3.033334 3 9 0 2.321112 9.169661 -0.074257 4 8 0 1.177301 8.315288 4.492328 5 7 0 1.079674 11.286650 4.980766 6 7 0 2.365478 11.070283 5.325485 7 7 0 2.158623 13.025030 4.211872 8 7 0 -0.480508 7.326312 6.511779 9 7 0 3.577057 4.015067 12.028619 10 6 0 2.968344 12.140046 4.844093 11 6 0 0.977294 12.448347 4.315574 12 6 0 0.046934 10.313797 5.240857 13 6 0 0.063481 9.133605 4.239504 14 6 0 -1.258138 8.319270 4.395885 15 6 0 -1.262532 7.089600 3.487089 16 6 0 -1.427903 7.895381 5.824326 17 6 0 -2.170543 7.374823 8.072281 18 6 0 -0.877211 7.027833 7.795474 19 6 0 2.820735 4.525199 11.313092 20 6 0 0.069095 6.385313 8.712491 21 6 0 -0.209405 6.270675 10.078584 22 6 0 0.686333 5.659784 10.934068 23 6 0 1.889810 5.153231 10.432572 24 6 0 2.181401 5.264930 9.070409 25 6 0 1.275735 5.875563 8.223236 26 6 0 0.192749 9.629654 2.811894 27 6 0 1.221317 9.171595 1.995001 28 6 0 1.317682 9.627933 0.693621 29 6 0 0.424050 10.533394 0.153381 30 6 0 -0.604303 11.000372 0.960191 31 6 0 -0.697942 10.542422 2.259050 32 1 0 4.029042 12.289383 4.960250 33 1 0 0.037529 12.824268 3.946820 34 1 0 0.991853 7.854058 5.328282 35 1 0 -2.085138 8.975101 4.125324 36 1 0 -2.727379 7.232176 8.982003 37 1 0 -1.127641 6.672401 10.482493 38 1 0 0.464431 5.577837 11.987998 39 1 0 3.110736 4.872453 8.684019 40 1 0 1.494957 5.956811 7.169204 41 1 0 1.937651 8.464701 2.381684 42 1 0 0.534536 10.864836 -0.868152 43 1 0 -1.328841 11.713600 0.596352 44 1 0 -0.907530 10.831526 5.209455 45 1 0 0.199160 9.921027 6.243299 46 1 0 -0.412113 6.452181 3.721646 47 1 0 -2.178064 6.518140 3.627612 48 1 0 -1.197709 7.387433 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849558 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647060 4.215471 4.784554 0.000000 5 N 5.382649 3.401933 5.619258 3.012821 0.000000 6 N 6.202015 4.665513 5.724643 3.113825 1.348680 7 N 7.487745 4.498756 5.767250 4.819058 2.185702 8 N 2.551101 5.225473 7.390729 2.793669 4.523544 9 N 9.328375 12.568314 13.214645 9.002578 10.430008 10 C 7.364427 5.126741 5.782063 4.237965 2.077026 11 C 6.297064 3.287907 5.641475 4.141669 1.342573 12 C 3.966882 2.903792 5.893333 2.414966 1.442444 13 C 3.993468 2.856072 4.868955 1.405047 2.493535 14 C 2.844644 3.066398 5.789332 2.437350 3.822668 15 C 3.752949 3.991134 5.463730 2.909571 5.033113 16 C 1.731166 4.206411 7.104377 2.955947 4.301190 17 C 1.711870 6.243481 9.474307 4.990851 5.951787 18 C 2.538386 6.275027 8.760671 4.097479 5.467129 19 C 8.171589 11.458482 12.308223 7.974238 9.425862 20 C 3.975443 7.546957 9.488472 4.771026 6.242607 21 C 4.688197 8.631967 10.857615 6.108162 7.267013 22 C 6.059623 9.846577 11.669403 6.984896 8.201107 23 C 6.749037 10.107795 11.256606 6.767036 8.246050 24 C 6.283990 9.205533 9.944414 5.592113 7.362071 25 C 4.971899 7.896531 8.988453 4.458881 6.311253 26 C 5.204122 2.363733 3.615437 2.349629 2.869891 27 C 6.352225 3.613478 2.343370 2.640424 3.661736 28 C 7.503060 4.066521 1.344068 4.021557 4.602999 29 C 7.740928 3.611721 2.347430 4.930907 4.929592 30 C 6.833837 2.344127 3.602726 4.781191 4.368382 31 C 5.531220 1.355778 4.055056 3.669358 3.334895 32 H 8.283912 6.172145 6.164085 4.913736 3.115231 33 H 6.208998 2.657560 5.894061 4.682687 2.125883 34 H 4.138787 4.753319 5.717095 0.972596 3.451256 35 H 2.844881 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132776 10.547841 6.047878 6.851446 37 H 4.410471 8.649367 11.383109 6.625248 7.512159 38 H 6.753042 10.705025 12.721889 8.011672 9.059270 39 H 7.106789 9.642611 9.787589 5.758607 7.679923 40 H 4.915179 7.283286 7.966973 3.581757 5.776582 41 H 6.501285 4.497505 2.583729 2.248394 3.931252 42 H 8.764873 4.498131 2.587613 5.970602 5.889392 43 H 7.269902 2.557584 4.499277 5.745250 5.020589 44 H 3.696870 2.323794 6.411203 3.345481 2.051442 45 H 3.624994 3.890334 6.706619 2.569251 2.057722 46 H 4.223776 4.805375 5.409630 2.567364 5.213722 47 H 3.538297 4.576948 6.401326 3.903325 5.931490 48 H 4.648410 3.724845 4.678737 3.271842 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850180 6.688047 0.000000 9 N 9.806936 12.012199 7.606819 0.000000 10 C 1.318931 1.355931 6.152056 10.862929 0.000000 11 C 2.201372 1.318656 5.760534 11.720497 2.082946 12 C 2.440303 3.587315 3.289149 9.910069 3.468032 13 C 3.198322 4.419680 2.953891 9.960671 4.224031 14 C 4.643578 5.818272 2.463266 10.008191 5.715100 15 C 5.691045 6.889045 3.133105 10.287473 6.726721 16 C 4.971778 6.463472 1.301534 8.865648 6.189105 17 C 6.463497 8.097485 2.300813 7.744384 7.716003 18 C 5.740843 7.617405 1.376349 6.843740 7.045116 19 C 8.882388 11.095623 6.465063 1.159412 9.992779 20 C 6.220460 8.289001 2.455743 5.377785 7.515790 21 C 7.228983 9.254576 3.729606 4.819513 8.482187 22 C 7.971777 10.079802 4.867800 3.501345 9.180913 23 C 7.830715 10.036662 5.070829 2.586423 9.011654 24 C 6.910894 9.155603 4.228669 3.501574 8.108529 25 C 6.047282 8.245327 2.849236 4.820629 7.316234 26 C 3.621367 4.165714 4.409967 11.310399 4.258618 27 C 4.000780 4.543349 5.167452 11.524442 4.470026 28 C 4.963105 4.962413 6.510139 12.848782 5.124628 29 C 5.550500 5.068366 7.178636 13.908677 5.572929 30 C 5.280178 4.722968 6.658391 13.740028 5.398830 31 C 4.366486 4.258734 5.336323 12.503058 4.761985 32 H 2.094528 2.144695 6.882975 10.891759 1.077439 33 H 3.224364 2.146996 6.088916 12.467788 3.140531 34 H 3.497278 5.417257 1.961384 8.143442 4.744539 35 H 5.063413 5.866764 3.314892 10.914415 6.005929 36 H 7.351080 8.954570 3.340553 7.705685 8.582001 37 H 7.624826 9.511893 4.075899 5.620152 8.857979 38 H 8.841381 10.899500 5.825723 3.483151 10.018360 39 H 7.088600 9.347253 4.861798 3.484095 8.220901 40 H 5.504970 7.690643 2.492027 5.632000 6.768264 41 H 3.954498 4.918843 4.919462 10.749430 4.542460 42 H 6.461865 5.754193 8.247111 14.916533 6.338716 43 H 6.035441 5.191747 7.413517 14.629831 6.057306 44 H 3.283755 3.899733 3.763632 10.633750 4.107081 45 H 2.618416 4.195358 2.695659 8.930872 3.814473 46 H 5.622648 7.074698 2.924658 9.531988 6.711124 47 H 6.651958 7.841417 3.442857 10.486359 7.718236 48 H 5.879923 6.795550 4.132827 11.228190 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696050 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365706 2.892112 2.503814 1.499648 2.477762 17 C 7.054245 4.644537 4.772249 3.903889 4.682929 18 C 6.703049 4.263528 4.238408 3.656517 4.326022 19 C 10.730322 8.835942 8.881189 8.881437 9.192146 20 C 7.544408 5.242682 5.249834 4.912720 5.438205 21 C 8.531364 6.310003 6.508893 6.131039 6.725140 22 C 9.485448 7.381146 7.567865 7.321316 7.829428 23 C 9.563946 7.548611 7.585048 7.508326 7.869340 24 C 8.698265 6.686738 6.541398 6.558246 6.809079 25 C 7.652476 5.486570 5.287204 5.200080 5.508881 26 C 3.289619 2.527682 1.516853 2.516189 3.004265 27 C 4.022650 3.635847 2.525830 3.555052 3.567987 28 C 4.603167 4.771014 3.793503 4.696191 4.572101 29 C 4.614864 5.106158 4.334260 5.072567 5.081130 30 C 3.982044 4.384017 3.832055 4.406791 4.702406 31 C 3.266229 3.081929 2.546905 3.134053 3.707941 32 H 3.123147 4.454084 5.118992 6.635855 7.563643 33 H 1.077243 2.824374 3.702341 4.709078 5.898129 34 H 4.704603 2.636443 1.919519 2.479565 3.009425 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918876 5.584744 5.821996 4.936893 5.688601 37 H 8.707652 6.489540 6.815513 6.306822 7.009132 38 H 10.311791 8.253940 8.534835 8.253658 8.805298 39 H 9.001614 7.130951 6.870000 7.025360 7.144878 40 H 7.109938 4.979821 4.552394 4.566403 4.737607 41 H 4.531187 3.894719 2.722396 3.780373 3.654312 42 H 5.438249 6.153161 5.413612 6.115854 6.037382 43 H 4.437423 5.042185 4.676268 5.095383 5.453635 44 H 2.639260 1.086292 2.183255 2.663879 4.134560 45 H 3.272456 1.087350 2.157229 2.846450 4.213100 46 H 6.183625 4.175021 2.772076 2.157864 1.088362 47 H 6.752550 4.686170 3.498513 2.163464 1.088353 48 H 5.818361 4.236235 2.805408 2.165452 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684331 0.000000 20 C 3.586476 2.530806 1.466031 4.218373 0.000000 21 C 4.714140 3.015038 2.496366 3.708429 1.398898 22 C 5.964676 4.392372 3.763908 2.446755 2.417185 23 C 6.305755 5.195471 4.257326 1.427011 2.791363 24 C 5.521178 4.938353 3.753451 2.446544 2.417685 25 C 4.140543 3.761304 2.479089 3.709139 1.398283 26 C 3.835226 6.192017 5.722792 10.258271 6.734840 27 C 4.828127 7.187937 6.530315 10.534417 7.363127 28 C 6.071582 8.466926 7.874922 11.877299 8.739326 29 C 6.522917 8.911647 8.507868 12.898901 9.517926 30 C 5.829159 8.135081 7.910540 12.682323 9.047121 31 C 4.500095 6.782027 6.560219 11.426449 7.714713 32 H 7.059187 8.501323 7.732640 10.104511 8.038565 33 H 5.474161 7.182719 7.017660 11.440400 8.010790 34 H 2.470422 4.214255 3.203604 7.088304 3.802836 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825387 2.718486 2.721969 4.570562 2.155807 38 H 6.851481 5.050256 4.634625 2.667530 3.396653 39 H 6.157530 5.876052 4.619404 2.667717 3.397224 40 H 3.756309 4.032642 2.677028 4.580285 2.144395 41 H 4.847975 7.102675 6.268745 9.801508 6.920583 42 H 7.580111 9.971408 9.579876 13.921221 10.586381 43 H 6.474589 8.684639 8.601612 13.555095 9.809004 44 H 3.044635 4.662593 4.599619 9.535413 5.744029 45 H 2.631751 3.929863 3.455198 7.854324 4.314522 46 H 2.745163 4.782402 4.140503 8.473170 5.014435 47 H 2.699090 4.526483 4.395803 9.382239 5.560878 48 H 3.427876 5.713607 5.374984 10.150589 6.475076 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421644 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015562 9.053905 8.999617 7.885084 6.674480 27 C 8.706699 9.619041 9.369457 8.139115 7.046822 28 C 10.083685 11.000526 10.733008 9.484323 8.412915 29 C 10.820429 11.834022 11.694288 10.505160 9.356458 30 C 10.279643 11.387092 11.407702 10.316544 9.085705 31 C 8.923654 10.050489 10.126515 9.084996 7.826014 32 H 8.965858 9.529522 9.243769 8.345665 7.704860 33 H 8.978256 10.028580 10.214731 9.380349 8.252599 34 H 5.149319 6.027688 5.844191 4.703416 3.517924 35 H 6.802470 8.064204 8.377845 7.511497 6.139665 36 H 2.909840 4.235140 5.267315 5.289045 4.294305 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863052 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136466 1.079650 41 H 8.286487 9.087169 8.705453 7.418692 6.423823 42 H 11.894989 12.899923 12.734424 11.525888 10.396901 43 H 10.990508 12.148168 12.253545 11.212350 9.951676 44 H 6.707992 7.877723 8.206650 7.445499 6.197669 45 H 5.310499 6.356009 6.568118 5.796643 4.630869 46 H 6.362758 7.338495 7.212673 6.061777 4.842069 47 H 6.749215 7.894673 8.044754 7.085162 5.784583 48 H 7.780714 8.868349 8.852784 7.736773 6.467226 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137765 5.713047 6.259829 6.255391 33 H 3.393775 4.307316 4.736946 4.448334 3.557879 34 H 3.181747 3.591562 4.973217 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.235004 8.256618 9.528874 9.938516 9.113518 37 H 8.326275 9.154293 10.513648 11.135778 10.472796 38 H 10.034536 10.646499 12.028893 12.830328 12.335259 39 H 8.101077 8.172850 9.469746 10.584720 10.536148 40 H 5.845653 6.097711 7.445920 8.444745 8.270202 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360036 3.611732 4.716622 5.485251 5.324342 47 H 3.995956 4.611077 5.522622 5.912997 5.448143 48 H 2.664144 3.038887 3.795296 4.214912 3.949882 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388142 5.246157 0.000000 35 H 2.804244 7.004624 4.399280 3.488799 0.000000 36 H 7.763661 9.348746 8.016812 5.250628 5.199768 37 H 9.098721 9.414724 9.050863 5.696881 6.828823 38 H 10.984108 10.350871 10.832984 7.057703 8.936629 39 H 9.377355 8.349885 9.752795 4.963930 8.038067 40 H 7.067266 7.169556 7.724624 2.691032 5.585012 41 H 3.358320 5.064692 5.006589 3.154340 4.414025 42 H 3.376735 6.943427 5.222101 6.904326 5.947149 43 H 2.129379 6.934122 3.784995 6.532446 4.530452 44 H 2.971935 5.153367 2.541339 3.533708 2.451207 45 H 4.131000 4.682234 3.705233 2.395408 3.255551 46 H 4.353270 7.438476 6.391899 2.552970 3.054029 47 H 4.500952 8.579705 6.691636 3.837359 2.508587 48 H 3.199569 7.595329 5.774870 3.652652 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263622 0.000000 38 H 4.686203 2.449348 0.000000 39 H 6.304020 4.943496 4.291477 0.000000 40 H 4.768744 4.285787 4.942305 2.466017 0.000000 41 H 8.175930 8.844855 10.138325 7.348455 5.422715 42 H 10.993718 12.213782 13.901002 11.566737 9.466266 43 H 9.610317 11.099097 13.062656 11.485708 9.182419 44 H 5.522616 6.719502 8.685170 7.983082 5.777145 45 H 4.826494 5.503157 7.206610 6.318424 4.272165 46 H 5.800017 6.802171 8.358551 6.287380 3.970889 47 H 5.429650 6.936612 8.818333 7.499796 5.133132 48 H 6.718191 8.072411 9.857037 7.990566 5.625164 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371517 6.436918 6.187922 4.651632 4.331891 47 H 4.720227 6.816439 6.074744 4.766737 4.906389 48 H 3.315817 5.104007 4.705291 4.427656 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704138 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6466008185 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6067488053 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000011 -0.000020 0.000023 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 746. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1363 9. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 746. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 3231 2938. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.71D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000310 0.000005669 0.000002164 2 9 0.000002883 0.000004346 0.000001988 3 9 -0.000002709 -0.000002417 -0.000001312 4 8 -0.000001177 -0.000001316 -0.000000513 5 7 0.000004734 -0.000001096 -0.000000247 6 7 0.000004931 -0.000003761 -0.000000542 7 7 0.000007055 -0.000003287 -0.000000366 8 7 -0.000001420 0.000001275 0.000000259 9 7 -0.000003651 -0.000007469 -0.000003311 10 6 0.000006230 -0.000004838 -0.000001087 11 6 0.000006457 -0.000000487 0.000000507 12 6 0.000003004 0.000000315 0.000000557 13 6 0.000000431 0.000000848 0.000000240 14 6 -0.000001187 0.000003105 0.000001205 15 6 -0.000004028 0.000003432 0.000000854 16 6 -0.000001166 0.000003249 0.000000861 17 6 -0.000000230 0.000004078 0.000001548 18 6 -0.000001191 0.000001560 0.000000795 19 6 -0.000003147 -0.000005923 -0.000002645 20 6 -0.000001658 -0.000000217 -0.000000228 21 6 -0.000000840 -0.000000021 -0.000000175 22 6 -0.000001419 -0.000001809 -0.000000932 23 6 -0.000002740 -0.000003967 -0.000001818 24 6 -0.000003474 -0.000004238 -0.000002143 25 6 -0.000002895 -0.000002391 -0.000001240 26 6 0.000000168 0.000000905 0.000000244 27 6 -0.000001310 -0.000000826 -0.000000456 28 6 -0.000001379 -0.000000794 -0.000000321 29 6 -0.000000058 0.000001069 0.000000321 30 6 0.000001339 0.000002747 0.000001249 31 6 0.000001539 0.000002496 0.000001230 32 1 0.000006588 -0.000006691 -0.000001770 33 1 0.000006932 0.000000788 0.000001219 34 1 -0.000001304 -0.000001138 -0.000000692 35 1 -0.000000102 0.000004732 0.000001844 36 1 0.000000162 0.000004842 0.000001905 37 1 0.000000183 0.000001624 0.000000626 38 1 -0.000000776 -0.000001681 -0.000000741 39 1 -0.000004433 -0.000005881 -0.000002808 40 1 -0.000003525 -0.000002553 -0.000001425 41 1 -0.000002318 -0.000002221 -0.000001173 42 1 -0.000000182 0.000001060 0.000000369 43 1 0.000002397 0.000004175 0.000001892 44 1 0.000004093 0.000002336 0.000001403 45 1 0.000003184 0.000000089 0.000000445 46 1 -0.000005076 0.000001759 0.000000052 47 1 -0.000004994 0.000005041 0.000001325 48 1 -0.000004230 0.000003480 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000352 RMS 0.000000079 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= 9.00D-11 DEPred=-3.50D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.38D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-1.31811563D-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: 0.43643 0.56357 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002909 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 -0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 -0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 -0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 0.00000 2.45954 R14 2.60092 0.00000 -0.00000 0.00000 -0.00000 2.60092 R15 2.19097 0.00000 -0.00000 0.00000 -0.00000 2.19097 R16 2.03606 0.00000 -0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 -0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 -0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 -0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 -0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 -0.00000 0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 -0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 -0.00000 0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 -0.00000 0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 -0.00000 0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 -0.00000 -0.00000 0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 0.00000 2.64088 R40 2.61220 -0.00000 -0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 -0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 -0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 -0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 -0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 -0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 -0.00000 0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 -0.00000 0.00000 2.12739 A5 2.23741 -0.00000 -0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 -0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 -0.00000 0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 -0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 -0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 -0.00000 0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 -0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 -0.00000 0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 -0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 -0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 -0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 -0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 0.00000 1.91475 A27 1.94186 0.00000 -0.00000 0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 -0.00000 0.00000 -0.00000 1.91654 A29 1.87956 -0.00000 -0.00000 0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 -0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 -0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 -0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 -0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 -0.00000 0.00000 1.89411 A39 1.98586 -0.00000 -0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 -0.00000 0.00000 2.15094 A41 2.14634 0.00000 -0.00000 0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 -0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 -0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 0.00000 1.98930 A46 2.08564 0.00000 -0.00000 0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 -0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 -0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 -0.00000 0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 0.00000 2.07558 A51 2.10834 0.00000 -0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 -0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 -0.00000 0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 0.00000 2.09984 A56 2.09338 -0.00000 -0.00000 0.00000 0.00000 2.09338 A57 2.09376 0.00000 -0.00000 0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 -0.00000 -0.00000 -0.00000 2.09497 A59 2.09445 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 -0.00000 0.00000 -0.00000 2.08975 A61 2.09335 0.00000 -0.00000 0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 0.00000 2.10008 A63 2.10829 -0.00000 -0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 -0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 -0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 -0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 -0.00000 0.00000 2.08939 A70 2.09043 -0.00000 -0.00000 0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 -0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 -0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 -0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 -0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 -0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 -0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00001 0.00000 0.00001 3.13291 D3 0.00533 -0.00000 -0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 -0.00000 0.00000 -3.12098 D5 1.24371 -0.00000 0.00001 -0.00000 0.00001 1.24371 D6 -0.85112 0.00000 0.00001 -0.00000 0.00001 -0.85111 D7 -2.93437 -0.00000 0.00001 -0.00000 0.00001 -2.93437 D8 0.00645 -0.00000 -0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 -0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 -0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08210 -0.00000 -0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 -0.00000 0.00000 -0.00000 -1.34746 D15 2.79713 -0.00000 -0.00000 0.00000 -0.00000 2.79713 D16 0.75016 -0.00000 -0.00000 0.00000 -0.00000 0.75016 D17 1.70792 -0.00000 -0.00000 0.00000 0.00000 1.70792 D18 -0.43068 0.00000 -0.00000 0.00000 0.00000 -0.43068 D19 -2.47765 0.00000 -0.00000 0.00000 0.00000 -2.47765 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 -0.00000 -0.00000 -0.00000 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-3.13369 0.00000 -0.00000 -0.00000 -0.00000 -3.13369 D99 3.14001 -0.00000 -0.00000 0.00000 -0.00000 3.14001 D100 0.00536 0.00000 -0.00000 0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 -0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 -0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 -0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 -0.00000 0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 -0.00000 0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 -0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 0.00000 0.00119 D109 3.14132 -0.00000 -0.00000 0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 -0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 -0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 0.00000 3.14143 D120 -0.00298 0.00000 -0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 -0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 -0.00000 0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 -0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 -0.00000 0.00000 -0.00000 -3.13696 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 0.000029 0.000004 NO Predicted change in Energy=-4.000852D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902591 8.103175 6.706957 2 9 0 -1.697963 11.030865 3.033326 3 9 0 2.321130 9.169673 -0.074248 4 8 0 1.177306 8.315296 4.492334 5 7 0 1.079658 11.286659 4.980767 6 7 0 2.365462 11.070303 5.325491 7 7 0 2.158594 13.025047 4.211875 8 7 0 -0.480507 7.326303 6.511776 9 7 0 3.577046 4.015034 12.028608 10 6 0 2.968321 12.140070 4.844099 11 6 0 0.977270 12.448355 4.315575 12 6 0 0.046925 10.313797 5.240857 13 6 0 0.063483 9.133606 4.239504 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262515 7.089590 3.487091 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170532 7.374849 8.072289 18 6 0 -0.877206 7.027839 7.795475 19 6 0 2.820727 4.525173 11.313083 20 6 0 0.069097 6.385312 8.712490 21 6 0 -0.209382 6.270715 10.078590 22 6 0 0.686354 5.659816 10.934073 23 6 0 1.889806 5.153215 10.432566 24 6 0 2.181375 5.264873 9.070395 25 6 0 1.275713 5.875514 8.223225 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221327 9.171600 1.995006 28 6 0 1.317694 9.627938 0.693626 29 6 0 0.424058 10.533393 0.153382 30 6 0 -0.604301 11.000366 0.960187 31 6 0 -0.697941 10.542416 2.259046 32 1 0 4.029018 12.289417 4.960259 33 1 0 0.037503 12.824267 3.946818 34 1 0 0.991856 7.854061 5.328285 35 1 0 -2.085135 8.975088 4.125315 36 1 0 -2.727364 7.232213 8.982014 37 1 0 -1.127597 6.672480 10.482507 38 1 0 0.464468 5.577901 11.988008 39 1 0 3.110691 4.872358 8.683997 40 1 0 1.494917 5.956732 7.169186 41 1 0 1.937664 8.464712 2.381692 42 1 0 0.534546 10.864835 -0.868151 43 1 0 -1.328842 11.713589 0.596346 44 1 0 -0.907543 10.831520 5.209452 45 1 0 0.199153 9.921029 6.243299 46 1 0 -0.412095 6.452174 3.721657 47 1 0 -2.178046 6.518127 3.627608 48 1 0 -1.197684 7.387419 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849543 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647054 4.215471 4.784555 0.000000 5 N 5.382621 3.401931 5.619258 3.012823 0.000000 6 N 6.201990 4.665512 5.724643 3.113829 1.348680 7 N 7.487714 4.498752 5.767251 4.819060 2.185702 8 N 2.551101 5.225475 7.390730 2.793670 4.523552 9 N 9.328374 12.568321 13.214642 9.002579 10.430030 10 C 7.364399 5.126738 5.782063 4.237968 2.077026 11 C 6.297033 3.287903 5.641477 4.141671 1.342573 12 C 3.966856 2.903793 5.893333 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991136 5.463734 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955947 4.301187 17 C 1.711870 6.243470 9.474306 4.990845 5.951764 18 C 2.538386 6.275024 8.760671 4.097475 5.467124 19 C 8.171588 11.458489 12.308220 7.974238 9.425881 20 C 3.975443 7.546957 9.488471 4.771025 6.242611 21 C 4.688197 8.631955 10.857604 6.108148 7.266988 22 C 6.059623 9.846570 11.669392 6.984884 8.201092 23 C 6.749036 10.107800 11.256603 6.767035 8.246065 24 C 6.283988 9.205549 9.944420 5.592126 7.362115 25 C 4.971897 7.896546 8.988461 4.458897 6.311296 26 C 5.204114 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929591 30 C 6.833829 2.344127 3.602726 4.781191 4.368380 31 C 5.531210 1.355778 4.055056 3.669359 3.334894 32 H 8.283886 6.172141 6.164085 4.913741 3.115231 33 H 6.208964 2.657555 5.894063 4.682688 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359780 6.090103 3.348664 4.011368 36 H 2.442369 7.132764 10.547840 6.047871 6.851418 37 H 4.410472 8.649343 11.383091 6.625223 7.512108 38 H 6.753043 10.705011 12.721873 8.011654 9.059239 39 H 7.106787 9.642636 9.787603 5.758631 7.679991 40 H 4.915175 7.283313 7.966991 3.581792 5.776654 41 H 6.501284 4.497505 2.583729 2.248395 3.931253 42 H 8.764870 4.498131 2.587613 5.970602 5.889391 43 H 7.269893 2.557584 4.499277 5.745250 5.020587 44 H 3.696837 2.323796 6.411205 3.345480 2.051442 45 H 3.624967 3.890335 6.706618 2.569249 2.057722 46 H 4.223788 4.805379 5.409641 2.567365 5.213725 47 H 3.538323 4.576948 6.401329 3.903326 5.931490 48 H 4.648425 3.724850 4.678737 3.271837 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688055 0.000000 9 N 9.806963 12.012230 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862961 0.000000 11 C 2.201372 1.318656 5.760541 11.720522 2.082946 12 C 2.440303 3.587315 3.289155 9.910083 3.468032 13 C 3.198323 4.419680 2.953894 9.960675 4.224032 14 C 4.643579 5.818271 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133095 10.287456 6.726723 16 C 4.971777 6.463468 1.301534 8.865647 6.189103 17 C 6.463476 8.097461 2.300813 7.744383 7.715981 18 C 5.740839 7.617400 1.376349 6.843739 7.045113 19 C 8.882412 11.095650 6.465062 1.159412 9.992808 20 C 6.220465 8.289006 2.455743 5.377784 7.515796 21 C 7.228957 9.254548 3.729603 4.819513 8.482160 22 C 7.971761 10.079786 4.867798 3.501345 9.180897 23 C 7.830734 10.036683 5.070828 2.586423 9.011677 24 C 6.910949 9.155657 4.228669 3.501574 8.108588 25 C 6.047334 8.245376 2.849237 4.820629 7.316289 26 C 3.621367 4.165714 4.409969 11.310402 4.258617 27 C 4.000781 4.543350 5.167453 11.524442 4.470026 28 C 4.963105 4.962413 6.510140 12.848782 5.124627 29 C 5.550499 5.068364 7.178638 13.908678 5.572927 30 C 5.280176 4.722964 6.658393 13.740031 5.398826 31 C 4.366485 4.258731 5.336325 12.503062 4.761982 32 H 2.094528 2.144695 6.882987 10.891797 1.077439 33 H 3.224364 2.146997 6.088921 12.467810 3.140531 34 H 3.497287 5.417264 1.961385 8.143443 4.744547 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351053 8.954538 3.340553 7.705683 8.581972 37 H 7.624770 9.511834 4.075894 5.620152 8.857919 38 H 8.841346 10.899464 5.825720 3.483151 10.018323 39 H 7.088684 9.347337 4.861799 3.484095 8.220993 40 H 5.505058 7.690724 2.492030 5.632001 6.768354 41 H 3.954500 4.918845 4.919463 10.749428 4.542462 42 H 6.461863 5.754190 8.247112 14.916534 6.338713 43 H 6.035438 5.191742 7.413519 14.629836 6.057302 44 H 3.283755 3.899733 3.763635 10.633762 4.107080 45 H 2.618415 4.195357 2.695667 8.930887 3.814472 46 H 5.622653 7.074703 2.924644 9.531964 6.711129 47 H 6.651960 7.841417 3.442849 10.486341 7.718237 48 H 5.879922 6.795550 4.132818 11.228170 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054220 4.644517 4.772241 3.903890 4.682938 18 C 6.703043 4.263522 4.238406 3.656516 4.326020 19 C 10.730344 8.835954 8.881192 8.881434 9.192130 20 C 7.544411 5.242683 5.249834 4.912718 5.438197 21 C 8.531338 6.309982 6.508881 6.131035 6.725140 22 C 9.485432 7.381133 7.567856 7.321313 7.829424 23 C 9.563963 7.548620 7.585050 7.508324 7.869326 24 C 8.698311 6.686769 6.541412 6.558245 6.809057 25 C 7.652518 5.486601 5.287220 5.200079 5.508860 26 C 3.289620 2.527682 1.516853 2.516190 3.004267 27 C 4.022652 3.635847 2.525830 3.555053 3.567991 28 C 4.603168 4.771014 3.793503 4.696192 4.572105 29 C 4.614864 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702340 4.709076 5.898129 34 H 4.704608 2.636445 1.919520 2.479563 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918845 5.584720 5.821986 4.936894 5.688612 37 H 8.707597 6.489498 6.815489 6.306816 7.009138 38 H 10.311758 8.253915 8.534820 8.253653 8.805298 39 H 9.001685 7.130998 6.870024 7.025361 7.144849 40 H 7.110009 4.979875 4.552424 4.566404 4.737575 41 H 4.531189 3.894719 2.722396 3.780375 3.654315 42 H 5.438249 6.153161 5.413612 6.115855 6.037387 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639260 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015040 2.496365 3.708429 1.398897 22 C 5.964675 4.392373 3.763908 2.446755 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709139 1.398283 26 C 3.835225 6.192011 5.722790 10.258273 6.734840 27 C 4.828128 7.187934 6.530314 10.534417 7.363126 28 C 6.071582 8.466924 7.874921 11.877297 8.739325 29 C 6.522917 8.911643 8.507866 12.898902 9.517925 30 C 5.829158 8.135075 7.910538 12.682326 9.047120 31 C 4.500094 6.782020 6.560216 11.426453 7.714713 32 H 7.059186 8.501301 7.732637 10.104544 8.038573 33 H 5.474154 7.182694 7.017652 11.440418 8.010791 34 H 2.470421 4.214249 3.203601 7.088305 3.802834 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598731 2.934293 37 H 4.825384 2.718490 2.721969 4.570563 2.155807 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667716 3.397224 40 H 3.756310 4.032637 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801506 6.920581 42 H 7.580111 9.971405 9.579875 13.921221 10.586380 43 H 6.474588 8.684632 8.601610 13.555099 9.809004 44 H 3.044627 4.662569 4.599611 9.535424 5.744028 45 H 2.631747 3.929840 3.455192 7.854338 4.314524 46 H 2.745161 4.782408 4.140497 8.473147 5.014422 47 H 2.699093 4.526501 4.395805 9.382223 5.560873 48 H 3.427876 5.713615 5.374982 10.150571 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404166 1.382319 0.000000 26 C 8.015550 9.053896 8.999618 7.885097 6.674493 27 C 8.706687 9.619031 9.369456 8.139125 7.046833 28 C 10.083674 11.000516 10.733006 9.484332 8.412925 29 C 10.820417 11.834013 11.694288 10.505170 9.356469 30 C 10.279632 11.387083 11.407704 10.316557 9.085718 31 C 8.923642 10.050480 10.126517 9.085009 7.826027 32 H 8.965830 9.529505 9.243795 8.345730 7.704919 33 H 8.978231 10.028565 10.214744 9.380388 8.252635 34 H 5.149306 6.027678 5.844191 4.703428 3.517939 35 H 6.802468 8.064202 8.377845 7.511499 6.139668 36 H 2.909843 4.235142 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087158 8.705451 7.418700 6.423833 42 H 11.894978 12.899913 12.734423 11.525898 10.396911 43 H 10.990497 12.148160 12.253548 11.212363 9.951688 44 H 6.707971 7.877710 8.206657 7.445525 6.197695 45 H 5.310476 6.355994 6.568129 5.796677 4.630905 46 H 6.362753 7.338485 7.212652 6.061747 4.842039 47 H 6.749224 7.894676 8.044740 7.085134 5.784556 48 H 7.780711 8.868342 8.852768 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138748 5.137765 5.713046 6.259825 6.255387 33 H 3.393775 4.307318 4.736947 4.448335 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938213 4.876674 4.949810 4.038893 36 H 7.234997 8.256614 9.528871 9.938511 9.113511 37 H 8.326253 9.154273 10.513628 11.135758 10.472774 38 H 10.034520 10.646484 12.028877 12.830313 12.335244 39 H 8.101099 8.172869 9.469763 10.584739 10.536170 40 H 5.845680 6.097735 7.445941 8.444766 8.270225 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995957 4.611079 5.522624 5.912999 5.448144 48 H 2.664145 3.038886 3.795298 4.214917 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388151 5.246160 0.000000 35 H 2.804244 7.004624 4.399276 3.488798 0.000000 36 H 7.763653 9.348717 8.016780 5.250622 5.199769 37 H 9.098698 9.414662 9.050811 5.696860 6.828819 38 H 10.984093 10.350832 10.832953 7.057688 8.936627 39 H 9.377378 8.349988 9.752856 4.963951 8.038070 40 H 7.067291 7.169652 7.724685 2.691067 5.585015 41 H 3.358320 5.064694 5.006591 3.154340 4.414025 42 H 3.376735 6.943423 5.222102 6.904326 5.947148 43 H 2.129379 6.934117 3.784993 6.532446 4.530451 44 H 2.971937 5.153367 2.541338 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395410 3.255554 46 H 4.353277 7.438482 6.391902 2.552963 3.054030 47 H 4.500953 8.579707 6.691633 3.837356 2.508586 48 H 3.199573 7.595329 5.774871 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686207 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844836 10.138309 7.348472 5.422738 42 H 10.993714 12.213762 13.900986 11.566755 9.466286 43 H 9.610309 11.099074 13.062642 11.485730 9.182442 44 H 5.522589 6.719460 8.685145 7.983124 5.777190 45 H 4.826468 5.503110 7.206583 6.318476 4.272227 46 H 5.800025 6.802174 8.358546 6.287341 3.970846 47 H 5.429671 6.936634 8.818344 7.499757 5.133088 48 H 6.718202 8.072415 9.857034 7.990536 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715537 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371526 6.436928 6.187930 4.651631 4.331889 47 H 4.720230 6.816442 6.074745 4.766735 4.906389 48 H 3.315814 5.104012 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467909255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069389065 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 0.000011 -0.000013 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2750. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2750 392. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000125 0.000005674 0.000002231 2 9 0.000002901 0.000004287 0.000002008 3 9 -0.000002756 -0.000002414 -0.000001257 4 8 -0.000001063 -0.000001332 -0.000000651 5 7 0.000004758 -0.000001373 0.000000151 6 7 0.000004526 -0.000003682 -0.000000905 7 7 0.000007542 -0.000003098 -0.000000255 8 7 -0.000001433 0.000001285 0.000000255 9 7 -0.000003675 -0.000007426 -0.000003354 10 6 0.000006203 -0.000004641 -0.000001104 11 6 0.000006436 -0.000000951 0.000000440 12 6 0.000003186 0.000000622 0.000000604 13 6 0.000000236 0.000000745 0.000000344 14 6 -0.000001139 0.000003183 0.000001087 15 6 -0.000004055 0.000003400 0.000000821 16 6 -0.000000887 0.000003153 0.000001133 17 6 -0.000000335 0.000004052 0.000001526 18 6 -0.000001113 0.000001726 0.000000496 19 6 -0.000003131 -0.000005956 -0.000002590 20 6 -0.000001606 -0.000000260 -0.000000272 21 6 -0.000000905 -0.000000029 -0.000000089 22 6 -0.000001408 -0.000001876 -0.000000892 23 6 -0.000002675 -0.000003984 -0.000001879 24 6 -0.000003436 -0.000004209 -0.000002058 25 6 -0.000002895 -0.000002354 -0.000001301 26 6 0.000000149 0.000000851 0.000000370 27 6 -0.000001248 -0.000000869 -0.000000500 28 6 -0.000001333 -0.000000746 -0.000000475 29 6 -0.000000079 0.000001033 0.000000396 30 6 0.000001370 0.000002743 0.000001218 31 6 0.000001412 0.000002655 0.000001179 32 1 0.000006568 -0.000006705 -0.000001781 33 1 0.000006803 0.000000907 0.000001159 34 1 -0.000001334 -0.000001185 -0.000000616 35 1 -0.000000111 0.000004760 0.000001819 36 1 0.000000130 0.000004851 0.000001883 37 1 0.000000163 0.000001562 0.000000617 38 1 -0.000000793 -0.000001711 -0.000000741 39 1 -0.000004431 -0.000005842 -0.000002798 40 1 -0.000003522 -0.000002517 -0.000001400 41 1 -0.000002294 -0.000002268 -0.000001148 42 1 -0.000000183 0.000001053 0.000000384 43 1 0.000002427 0.000004156 0.000001904 44 1 0.000004063 0.000002352 0.000001401 45 1 0.000003129 0.000000068 0.000000411 46 1 -0.000005047 0.000001761 0.000000067 47 1 -0.000004999 0.000005045 0.000001335 48 1 -0.000004240 0.000003504 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007542 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000017 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= -4.55D-11 DEPred=-4.00D-11 R= 1.14D+00 Trust test= 1.14D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-2.78932189D-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= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -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 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-7.856779D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902594 8.103169 6.706956 2 9 0 -1.697962 11.030868 3.033327 3 9 0 2.321126 9.169670 -0.074250 4 8 0 1.177304 8.315294 4.492333 5 7 0 1.079662 11.286656 4.980767 6 7 0 2.365466 11.070298 5.325492 7 7 0 2.158602 13.025042 4.211874 8 7 0 -0.480508 7.326305 6.511776 9 7 0 3.577050 4.015044 12.028610 10 6 0 2.968327 12.140064 4.844099 11 6 0 0.977277 12.448353 4.315574 12 6 0 0.046927 10.313797 5.240857 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262519 7.089592 3.487090 16 6 0 -1.427901 7.895380 5.824324 17 6 0 -2.170535 7.374842 8.072287 18 6 0 -0.877207 7.027837 7.795475 19 6 0 2.820730 4.525180 11.313085 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209388 6.270705 10.078589 22 6 0 0.686349 5.659808 10.934071 23 6 0 1.889807 5.153219 10.432567 24 6 0 2.181382 5.264888 9.070398 25 6 0 1.275719 5.875527 8.223227 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221324 9.171599 1.995005 28 6 0 1.317692 9.627937 0.693625 29 6 0 0.424056 10.533393 0.153382 30 6 0 -0.604301 11.000367 0.960188 31 6 0 -0.697942 10.542418 2.259047 32 1 0 4.029024 12.289407 4.960260 33 1 0 0.037511 12.824267 3.946817 34 1 0 0.991854 7.854060 5.328285 35 1 0 -2.085136 8.975092 4.125317 36 1 0 -2.727368 7.232204 8.982012 37 1 0 -1.127608 6.672460 10.482503 38 1 0 0.464459 5.577885 11.988005 39 1 0 3.110702 4.872383 8.684002 40 1 0 1.494927 5.956752 7.169190 41 1 0 1.937661 8.464709 2.381690 42 1 0 0.534544 10.864835 -0.868151 43 1 0 -1.328842 11.713591 0.596347 44 1 0 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6.243473 9.474306 4.990846 5.951770 18 C 2.538386 6.275025 8.760670 4.097476 5.467125 19 C 8.171589 11.458487 12.308220 7.974238 9.425875 20 C 3.975443 7.546958 9.488471 4.771025 6.242609 21 C 4.688197 8.631959 10.857607 6.108151 7.266994 22 C 6.059623 9.846572 11.669394 6.984886 8.201095 23 C 6.749037 10.107799 11.256603 6.767035 8.246060 24 C 6.283988 9.205545 9.944418 5.592122 7.362103 25 C 4.971897 7.896542 8.988458 4.458892 6.311284 26 C 5.204116 2.363733 3.615437 2.349629 2.869891 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021558 4.602999 29 C 7.740925 3.611721 2.347430 4.930907 4.929592 30 C 6.833831 2.344127 3.602726 4.781191 4.368381 31 C 5.531213 1.355778 4.055056 3.669359 3.334895 32 H 8.283892 6.172143 6.164086 4.913739 3.115231 33 H 6.208974 2.657557 5.894061 4.682686 2.125883 34 H 4.138782 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359780 6.090104 3.348664 4.011368 36 H 2.442368 7.132767 10.547840 6.047872 6.851425 37 H 4.410472 8.649349 11.383095 6.625229 7.512120 38 H 6.753043 10.705015 12.721876 8.011658 9.059246 39 H 7.106787 9.642630 9.787598 5.758624 7.679973 40 H 4.915176 7.283306 7.966986 3.581783 5.776636 41 H 6.501285 4.497505 2.583729 2.248395 3.931253 42 H 8.764871 4.498131 2.587613 5.970602 5.889391 43 H 7.269896 2.557584 4.499277 5.745250 5.020588 44 H 3.696846 2.323795 6.411204 3.345480 2.051443 45 H 3.624973 3.890335 6.706618 2.569250 2.057722 46 H 4.223785 4.805378 5.409638 2.567365 5.213724 47 H 3.538317 4.576948 6.401328 3.903326 5.931490 48 H 4.648422 3.724848 4.678737 3.271839 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850187 6.688053 0.000000 9 N 9.806954 12.012220 7.606818 0.000000 10 C 1.318931 1.355931 6.152063 10.862950 0.000000 11 C 2.201372 1.318656 5.760539 11.720514 2.082946 12 C 2.440303 3.587315 3.289154 9.910079 3.468032 13 C 3.198323 4.419680 2.953893 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008189 5.715100 15 C 5.691046 6.889046 3.133098 10.287460 6.726722 16 C 4.971777 6.463469 1.301534 8.865648 6.189103 17 C 6.463480 8.097467 2.300813 7.744384 7.715985 18 C 5.740839 7.617401 1.376349 6.843740 7.045113 19 C 8.882404 11.095641 6.465063 1.159412 9.992798 20 C 6.220462 8.289004 2.455743 5.377784 7.515793 21 C 7.228962 9.254555 3.729604 4.819513 8.482165 22 C 7.971763 10.079789 4.867798 3.501345 9.180899 23 C 7.830727 10.036676 5.070828 2.586423 9.011669 24 C 6.910933 9.155641 4.228669 3.501574 8.108571 25 C 6.047319 8.245363 2.849237 4.820629 7.316273 26 C 3.621368 4.165714 4.409968 11.310401 4.258618 27 C 4.000782 4.543349 5.167453 11.524441 4.470027 28 C 4.963107 4.962412 6.510140 12.848781 5.124629 29 C 5.550501 5.068365 7.178637 13.908677 5.572929 30 C 5.280178 4.722966 6.658393 13.740030 5.398829 31 C 4.366486 4.258732 5.336325 12.503061 4.761984 32 H 2.094528 2.144695 6.882983 10.891784 1.077439 33 H 3.224364 2.146997 6.088920 12.467804 3.140531 34 H 3.497285 5.417262 1.961384 8.143442 4.744545 35 H 5.063414 5.866763 3.314893 10.914416 6.005929 36 H 7.351058 8.954546 3.340553 7.705684 8.581978 37 H 7.624782 9.511848 4.075895 5.620153 8.857932 38 H 8.841352 10.899472 5.825721 3.483151 10.018330 39 H 7.088661 9.347314 4.861799 3.484095 8.220968 40 H 5.505035 7.690702 2.492029 5.632001 6.768330 41 H 3.954500 4.918844 4.919463 10.749427 4.542462 42 H 6.461865 5.754191 8.247112 14.916533 6.338715 43 H 6.035441 5.191744 7.413518 14.629835 6.057305 44 H 3.283755 3.899733 3.763635 10.633760 4.107080 45 H 2.618415 4.195357 2.695665 8.930883 3.814472 46 H 5.622652 7.074701 2.924648 9.531970 6.711128 47 H 6.651960 7.841417 3.442851 10.486346 7.718237 48 H 5.879923 6.795550 4.132820 11.228175 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892109 2.503813 1.499648 2.477763 17 C 7.054227 4.644522 4.772243 3.903889 4.682936 18 C 6.703045 4.263523 4.238406 3.656517 4.326021 19 C 10.730338 8.835951 8.881191 8.881435 9.192134 20 C 7.544410 5.242683 5.249834 4.912719 5.438199 21 C 8.531345 6.309987 6.508884 6.131036 6.725140 22 C 9.485436 7.381136 7.567858 7.321314 7.829425 23 C 9.563958 7.548618 7.585049 7.508324 7.869330 24 C 8.698298 6.686761 6.541408 6.558245 6.809062 25 C 7.652507 5.486594 5.287216 5.200079 5.508865 26 C 3.289619 2.527682 1.516853 2.516189 3.004266 27 C 4.022650 3.635847 2.525830 3.555053 3.567990 28 C 4.603167 4.771014 3.793503 4.696192 4.572104 29 C 4.614864 5.106158 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118993 6.635856 7.563645 33 H 1.077243 2.824374 3.702340 4.709076 5.898128 34 H 4.704606 2.636445 1.919520 2.479564 3.009420 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918853 5.584726 5.821989 4.936894 5.688609 37 H 8.707611 6.489509 6.815495 6.306817 7.009137 38 H 10.311766 8.253921 8.534823 8.253655 8.805298 39 H 9.001666 7.130986 6.870017 7.025360 7.144856 40 H 7.109990 4.979861 4.552416 4.566403 4.737583 41 H 4.531187 3.894719 2.722396 3.780375 3.654314 42 H 5.438248 6.153161 5.413612 6.115855 6.037386 43 H 4.437421 5.042186 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715932 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192013 5.722791 10.258272 6.734840 27 C 4.828128 7.187934 6.530314 10.534416 7.363126 28 C 6.071582 8.466925 7.874921 11.877297 8.739325 29 C 6.522917 8.911644 8.507867 12.898901 9.517925 30 C 5.829158 8.135077 7.910539 12.682325 9.047120 31 C 4.500094 6.782022 6.560217 11.426452 7.714713 32 H 7.059186 8.501305 7.732636 10.104533 8.038569 33 H 5.474157 7.182701 7.017655 11.440413 8.010791 34 H 2.470421 4.214250 3.203602 7.088304 3.802834 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718489 2.721969 4.570563 2.155807 38 H 6.851480 5.050258 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032638 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268744 9.801505 6.920581 42 H 7.580111 9.971406 9.579875 13.921220 10.586380 43 H 6.474589 8.684634 8.601611 13.555098 9.809004 44 H 3.044630 4.662575 4.599614 9.535422 5.744029 45 H 2.631748 3.929845 3.455193 7.854335 4.314523 46 H 2.745162 4.782406 4.140498 8.473153 5.014425 47 H 2.699093 4.526497 4.395805 9.382228 5.560875 48 H 3.427876 5.713613 5.374982 10.150575 6.475070 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015553 9.053898 8.999617 7.885093 6.674489 27 C 8.706690 9.619033 9.369456 8.139121 7.046829 28 C 10.083676 11.000518 10.733006 9.484329 8.412922 29 C 10.820420 11.834015 11.694287 10.505167 9.356466 30 C 10.279635 11.387085 11.407703 10.316553 9.085714 31 C 8.923645 10.050482 10.126516 9.085006 7.826024 32 H 8.965835 9.529506 9.243786 8.345711 7.704902 33 H 8.978238 10.028569 10.214741 9.380378 8.252626 34 H 5.149309 6.027680 5.844190 4.703425 3.517935 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909843 4.235142 5.267314 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286478 9.087160 8.705451 7.418697 6.423829 42 H 11.894981 12.899915 12.734423 11.525895 10.396908 43 H 10.990500 12.148162 12.253547 11.212359 9.951685 44 H 6.707977 7.877714 8.206656 7.445519 6.197689 45 H 5.310482 6.355998 6.568127 5.796669 4.630896 46 H 6.362754 7.338488 7.212657 6.061754 4.842046 47 H 6.749221 7.894675 8.044744 7.085141 5.784563 48 H 7.780712 8.868344 8.852772 7.736755 6.467209 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138749 5.137766 5.713048 6.259828 6.255390 33 H 3.393774 4.307316 4.736945 4.448333 3.557877 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234999 8.256615 9.528872 9.938512 9.113513 37 H 8.326258 9.154278 10.513633 11.135763 10.472780 38 H 10.034524 10.646487 12.028880 12.830316 12.335247 39 H 8.101093 8.172863 9.469758 10.584734 10.536164 40 H 5.845672 6.097728 7.445935 8.444760 8.270219 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360041 3.611738 4.716630 5.485258 5.324348 47 H 3.995957 4.611078 5.522624 5.912998 5.448144 48 H 2.664145 3.038886 3.795298 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931943 4.152748 0.000000 34 H 4.416208 5.388148 5.246159 0.000000 35 H 2.804244 7.004625 4.399278 3.488798 0.000000 36 H 7.763655 9.348723 8.016789 5.250623 5.199769 37 H 9.098704 9.414675 9.050825 5.696865 6.828820 38 H 10.984097 10.350839 10.832961 7.057691 8.936628 39 H 9.377372 8.349959 9.752840 4.963945 8.038069 40 H 7.067284 7.169626 7.724669 2.691058 5.585014 41 H 3.358320 5.064694 5.006589 3.154340 4.414025 42 H 3.376735 6.943426 5.222100 6.904326 5.947149 43 H 2.129379 6.934120 3.784993 6.532446 4.530452 44 H 2.971936 5.153367 2.541339 3.533709 2.451207 45 H 4.131001 4.682234 3.705233 2.395410 3.255552 46 H 4.353275 7.438480 6.391900 2.552965 3.054030 47 H 4.500952 8.579707 6.691634 3.837356 2.508586 48 H 3.199572 7.595330 5.774870 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263630 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466018 0.000000 41 H 8.175928 8.844840 10.138312 7.348467 5.422731 42 H 10.993716 12.213767 13.900990 11.566750 9.466280 43 H 9.610311 11.099080 13.062645 11.485724 9.182436 44 H 5.522596 6.719471 8.685152 7.983114 5.777179 45 H 4.826474 5.503122 7.206590 6.318463 4.272212 46 H 5.800023 6.802173 8.358547 6.287350 3.970856 47 H 5.429666 6.936629 8.818342 7.499767 5.133099 48 H 6.718200 8.072414 9.857034 7.990543 5.625141 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436925 6.187928 4.651631 4.331889 47 H 4.720229 6.816441 6.074744 4.766736 4.906389 48 H 3.315815 5.104010 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467372186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068852016 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 -0.000003 0.000003 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2538. Iteration 1 A*A^-1 deviation from orthogonality is 2.94D-15 for 1271 733. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2538. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 3 cycles NFock= 3 Conv=0.72D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000146 0.000005694 0.000002200 2 9 0.000002896 0.000004298 0.000002001 3 9 -0.000002736 -0.000002417 -0.000001277 4 8 -0.000001090 -0.000001329 -0.000000626 5 7 0.000004764 -0.000001226 0.000000030 6 7 0.000004659 -0.000003736 -0.000000810 7 7 0.000007353 -0.000003139 -0.000000277 8 7 -0.000001459 0.000001239 0.000000322 9 7 -0.000003678 -0.000007439 -0.000003351 10 6 0.000006231 -0.000004718 -0.000001075 11 6 0.000006397 -0.000000841 0.000000420 12 6 0.000003116 0.000000537 0.000000596 13 6 0.000000290 0.000000782 0.000000306 14 6 -0.000001145 0.000003159 0.000001106 15 6 -0.000004045 0.000003399 0.000000821 16 6 -0.000000954 0.000003189 0.000001070 17 6 -0.000000230 0.000004042 0.000001511 18 6 -0.000001102 0.000001680 0.000000593 19 6 -0.000003040 -0.000006006 -0.000002512 20 6 -0.000001629 -0.000000238 -0.000000273 21 6 -0.000000862 -0.000000011 -0.000000186 22 6 -0.000001486 -0.000001812 -0.000000869 23 6 -0.000002750 -0.000003945 -0.000001909 24 6 -0.000003438 -0.000004218 -0.000002178 25 6 -0.000002966 -0.000002348 -0.000001259 26 6 0.000000154 0.000000871 0.000000326 27 6 -0.000001280 -0.000000845 -0.000000476 28 6 -0.000001358 -0.000000751 -0.000000418 29 6 -0.000000068 0.000001037 0.000000374 30 6 0.000001362 0.000002740 0.000001230 31 6 0.000001466 0.000002596 0.000001206 32 1 0.000006590 -0.000006699 -0.000001775 33 1 0.000006873 0.000000866 0.000001189 34 1 -0.000001324 -0.000001176 -0.000000628 35 1 -0.000000115 0.000004756 0.000001827 36 1 0.000000135 0.000004854 0.000001889 37 1 0.000000181 0.000001583 0.000000629 38 1 -0.000000769 -0.000001699 -0.000000731 39 1 -0.000004425 -0.000005876 -0.000002792 40 1 -0.000003519 -0.000002546 -0.000001396 41 1 -0.000002301 -0.000002254 -0.000001157 42 1 -0.000000184 0.000001055 0.000000381 43 1 0.000002415 0.000004162 0.000001897 44 1 0.000004079 0.000002344 0.000001402 45 1 0.000003143 0.000000077 0.000000418 46 1 -0.000005058 0.000001765 0.000000063 47 1 -0.000004999 0.000005043 0.000001333 48 1 -0.000004238 0.000003498 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000202 RMS 0.000000037 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 Trust test= 0.00D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-3.31186784D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003499 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.583254D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103197 6.706963 2 9 0 -1.697969 11.030854 3.033317 3 9 0 2.321148 9.169683 -0.074238 4 8 0 1.177310 8.315304 4.492341 5 7 0 1.079643 11.286668 4.980769 6 7 0 2.365446 11.070322 5.325501 7 7 0 2.158570 13.025062 4.211879 8 7 0 -0.480507 7.326295 6.511772 9 7 0 3.577038 4.015005 12.028596 10 6 0 2.968300 12.140092 4.844110 11 6 0 0.977249 12.448362 4.315574 12 6 0 0.046915 10.313800 5.240856 13 6 0 0.063484 9.133607 4.239505 14 6 0 -1.258128 8.319257 4.395880 15 6 0 -1.262499 7.089581 3.487093 16 6 0 -1.427897 7.895379 5.824323 17 6 0 -2.170521 7.374872 8.072296 18 6 0 -0.877201 7.027845 7.795476 19 6 0 2.820721 4.525150 11.313073 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209359 6.270753 10.078596 22 6 0 0.686374 5.659847 10.934076 23 6 0 1.889803 5.153199 10.432559 24 6 0 2.181351 5.264819 9.070380 25 6 0 1.275692 5.875468 8.223212 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221336 9.171606 1.995011 28 6 0 1.317706 9.627943 0.693631 29 6 0 0.424067 10.533392 0.153382 30 6 0 -0.604299 11.000359 0.960183 31 6 0 -0.697942 10.542410 2.259042 32 1 0 4.028995 12.289446 4.960275 33 1 0 0.037482 12.824266 3.946811 34 1 0 0.991858 7.854064 5.328289 35 1 0 -2.085133 8.975077 4.125307 36 1 0 -2.727349 7.232247 8.982026 37 1 0 -1.127554 6.672556 10.482520 38 1 0 0.464506 5.577962 11.988018 39 1 0 3.110648 4.872269 8.683974 40 1 0 1.494879 5.956657 7.169168 41 1 0 1.937677 8.464723 2.381701 42 1 0 0.534557 10.864834 -0.868150 43 1 0 -1.328843 11.713577 0.596337 44 1 0 -0.907556 10.831516 5.209447 45 1 0 0.199141 9.921034 6.243299 46 1 0 -0.412079 6.452169 3.721666 47 1 0 -2.178029 6.518115 3.627606 48 1 0 -1.197663 7.387406 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647047 4.215471 4.784556 0.000000 5 N 5.382595 3.401932 5.619258 3.012823 0.000000 6 N 6.201965 4.665513 5.724646 3.113831 1.348680 7 N 7.487686 4.498752 5.767250 4.819061 2.185702 8 N 2.551101 5.225478 7.390729 2.793671 4.523559 9 N 9.328373 12.568329 13.214635 9.002578 10.430050 10 C 7.364372 5.126739 5.782065 4.237970 2.077026 11 C 6.297005 3.287903 5.641476 4.141671 1.342573 12 C 3.966832 2.903793 5.893332 2.414965 1.442444 13 C 3.993449 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752979 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474305 4.990838 5.951743 18 C 2.538386 6.275022 8.760669 4.097472 5.467119 19 C 8.171588 11.458496 12.308214 7.974237 9.425898 20 C 3.975442 7.546959 9.488467 4.771022 6.242613 21 C 4.688198 8.631946 10.857592 6.108133 7.266964 22 C 6.059624 9.846564 11.669380 6.984871 8.201076 23 C 6.749036 10.107805 11.256598 6.767034 8.246078 24 C 6.283986 9.205565 9.944423 5.592137 7.362156 25 C 4.971895 7.896561 8.988466 4.458910 6.311335 26 C 5.204107 2.363733 3.615437 2.349630 2.869891 27 C 6.352219 3.613479 2.343370 2.640426 3.661736 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740921 3.611721 2.347430 4.930908 4.929591 30 C 6.833823 2.344127 3.602726 4.781191 4.368380 31 C 5.531202 1.355778 4.055056 3.669359 3.334895 32 H 8.283859 6.172142 6.164088 4.913743 3.115231 33 H 6.208937 2.657553 5.894060 4.682686 2.125883 34 H 4.138775 4.753321 5.717094 0.972596 3.451266 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132754 10.547839 6.047863 6.851392 37 H 4.410473 8.649321 11.383072 6.625199 7.512057 38 H 6.753045 10.704999 12.721855 8.011636 9.059208 39 H 7.106785 9.642661 9.787613 5.758653 7.680054 40 H 4.915171 7.283338 7.967006 3.581825 5.776722 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889391 43 H 7.269886 2.557583 4.499277 5.745251 5.020587 44 H 3.696809 2.323797 6.411205 3.345479 2.051443 45 H 3.624940 3.890336 6.706617 2.569248 2.057722 46 H 4.223800 4.805382 5.409649 2.567366 5.213727 47 H 3.538348 4.576948 6.401332 3.903327 5.931490 48 H 4.648439 3.724853 4.678739 3.271834 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688062 0.000000 9 N 9.806984 12.012254 7.606817 0.000000 10 C 1.318931 1.355931 6.152074 10.862986 0.000000 11 C 2.201372 1.318656 5.760548 11.720543 2.082946 12 C 2.440303 3.587314 3.289162 9.910096 3.468032 13 C 3.198325 4.419680 2.953896 9.960678 4.224033 14 C 4.643581 5.818272 2.463264 10.008186 5.715102 15 C 5.691049 6.889047 3.133087 10.287440 6.726725 16 C 4.971774 6.463464 1.301534 8.865646 6.189100 17 C 6.463453 8.097438 2.300813 7.744383 7.715957 18 C 5.740833 7.617394 1.376349 6.843739 7.045106 19 C 8.882430 11.095671 6.465061 1.159412 9.992828 20 C 6.220467 8.289008 2.455742 5.377784 7.515798 21 C 7.228927 9.254520 3.729601 4.819513 8.482129 22 C 7.971740 10.079767 4.867796 3.501345 9.180875 23 C 7.830748 10.036699 5.070826 2.586424 9.011692 24 C 6.910996 9.155704 4.228669 3.501574 8.108639 25 C 6.047379 8.245420 2.849238 4.820629 7.316336 26 C 3.621370 4.165714 4.409970 11.310403 4.258619 27 C 4.000784 4.543350 5.167453 11.524439 4.470029 28 C 4.963108 4.962412 6.510140 12.848778 5.124629 29 C 5.550501 5.068364 7.178638 13.908677 5.572928 30 C 5.280179 4.722965 6.658394 13.740034 5.398828 31 C 4.366487 4.258731 5.336327 12.503066 4.761984 32 H 2.094528 2.144695 6.882995 10.891823 1.077439 33 H 3.224364 2.146997 6.088926 12.467831 3.140531 34 H 3.497294 5.417269 1.961385 8.143443 4.744553 35 H 5.063415 5.866762 3.314894 10.914416 6.005929 36 H 7.351024 8.954508 3.340553 7.705682 8.581941 37 H 7.624712 9.511776 4.075890 5.620153 8.857858 38 H 8.841307 10.899426 5.825717 3.483151 10.018281 39 H 7.088761 9.347413 4.861801 3.484095 8.221075 40 H 5.505139 7.690799 2.492032 5.632002 6.768436 41 H 3.954503 4.918845 4.919463 10.749422 4.542464 42 H 6.461865 5.754190 8.247113 14.916532 6.338715 43 H 6.035440 5.191742 7.413520 14.629840 6.057303 44 H 3.283754 3.899733 3.763641 10.633777 4.107080 45 H 2.618414 4.195357 2.695676 8.930903 3.814471 46 H 5.622656 7.074706 2.924631 9.531942 6.711133 47 H 6.651962 7.841417 3.442841 10.486324 7.718239 48 H 5.879924 6.795551 4.132810 11.228152 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499648 2.477763 17 C 7.054199 4.644499 4.772234 3.903890 4.682946 18 C 6.703038 4.263517 4.238403 3.656515 4.326018 19 C 10.730363 8.835966 8.881194 8.881432 9.192114 20 C 7.544413 5.242685 5.249833 4.912717 5.438190 21 C 8.531314 6.309963 6.508868 6.131032 6.725140 22 C 9.485416 7.381121 7.567846 7.321309 7.829420 23 C 9.563977 7.548630 7.585052 7.508321 7.869312 24 C 8.698352 6.686799 6.541425 6.558244 6.809035 25 C 7.652558 5.486632 5.287234 5.200079 5.508839 26 C 3.289620 2.527682 1.516853 2.516190 3.004269 27 C 4.022651 3.635847 2.525830 3.555055 3.567993 28 C 4.603167 4.771013 3.793503 4.696193 4.572108 29 C 4.614863 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118995 6.635858 7.563648 33 H 1.077243 2.824373 3.702338 4.709074 5.898128 34 H 4.704612 2.636448 1.919521 2.479562 3.009412 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918818 5.584699 5.821978 4.936895 5.688623 37 H 8.707546 6.489459 6.815466 6.306810 7.009145 38 H 10.311726 8.253892 8.534805 8.253649 8.805297 39 H 9.001750 7.131044 6.870046 7.025360 7.144821 40 H 7.110075 4.979927 4.552453 4.566404 4.737544 41 H 4.531188 3.894719 2.722396 3.780376 3.654317 42 H 5.438248 6.153161 5.413612 6.115856 6.037391 43 H 4.437420 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272455 1.087350 2.157229 2.846450 4.213098 46 H 6.183631 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392374 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427012 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530312 10.534414 7.363124 28 C 6.071583 8.466921 7.874919 11.877294 8.739322 29 C 6.522917 8.911640 8.507865 12.898900 9.517924 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782013 6.560214 11.426456 7.714713 32 H 7.059183 8.501277 7.732631 10.104567 8.038574 33 H 5.474150 7.182673 7.017647 11.440436 8.010794 34 H 2.470419 4.214243 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580287 2.144395 41 H 4.847977 7.102671 6.268741 9.801501 6.920578 42 H 7.580111 9.971402 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601608 13.555102 9.809004 44 H 3.044623 4.662549 4.599607 9.535437 5.744030 45 H 2.631743 3.929818 3.455186 7.854353 4.314526 46 H 2.745160 4.782413 4.140491 8.473126 5.014410 47 H 2.699096 4.526517 4.395807 9.382208 5.560868 48 H 3.427877 5.713623 5.374979 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015538 9.053886 8.999618 7.885108 6.674505 27 C 8.706675 9.619019 9.369453 8.139132 7.046841 28 C 10.083662 11.000504 10.733003 9.484338 8.412932 29 C 10.820406 11.834002 11.694286 10.505178 9.356478 30 C 10.279621 11.387074 11.407705 10.316567 9.085729 31 C 8.923631 10.050471 10.126519 9.085022 7.826040 32 H 8.965797 9.529481 9.243811 8.345785 7.704969 33 H 8.978210 10.028551 10.214758 9.380425 8.252670 34 H 5.149293 6.027667 5.844190 4.703439 3.517952 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909847 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286463 9.087145 8.705446 7.418705 6.423840 42 H 11.894967 12.899903 12.734421 11.525905 10.396919 43 H 10.990487 12.148152 12.253550 11.212374 9.951700 44 H 6.707954 7.877700 8.206667 7.445553 6.197722 45 H 5.310454 6.355982 6.568141 5.796712 4.630941 46 H 6.362748 7.338476 7.212632 6.061718 4.842011 47 H 6.749232 7.894678 8.044727 7.085107 5.784529 48 H 7.780709 8.868336 8.852753 7.736727 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137768 5.713050 6.259828 6.255389 33 H 3.393773 4.307315 4.736944 4.448331 3.557874 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256610 9.528868 9.938507 9.113505 37 H 8.326231 9.154253 10.513608 11.135738 10.472754 38 H 10.034504 10.646467 12.028860 12.830297 12.335229 39 H 8.101118 8.172884 9.469777 10.584755 10.536189 40 H 5.845704 6.097756 7.445959 8.444785 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236973 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716640 5.485268 5.324356 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717755 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416209 5.388158 5.246162 0.000000 35 H 2.804243 7.004625 4.399274 3.488797 0.000000 36 H 7.763645 9.348686 8.016755 5.250614 5.199770 37 H 9.098677 9.414597 9.050764 5.696838 6.828815 38 H 10.984079 10.350786 10.832926 7.057672 8.936625 39 H 9.377399 8.350079 9.752914 4.963971 8.038074 40 H 7.067314 7.169739 7.724742 2.691100 5.585018 41 H 3.358320 5.064698 5.006588 3.154339 4.414026 42 H 3.376735 6.943426 5.222098 6.904326 5.947149 43 H 2.129379 6.934119 3.784990 6.532446 4.530451 44 H 2.971937 5.153366 2.541338 3.533711 2.451206 45 H 4.131001 4.682233 3.705233 2.395413 3.255554 46 H 4.353281 7.438487 6.391902 2.552956 3.054030 47 H 4.500953 8.579710 6.691631 3.837351 2.508585 48 H 3.199576 7.595331 5.774870 3.652635 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304010 4.943497 4.291478 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844816 10.138291 7.348485 5.422758 42 H 10.993711 12.213743 13.900970 11.566770 9.466303 43 H 9.610302 11.099054 13.062628 11.485750 9.182463 44 H 5.522566 6.719423 8.685125 7.983166 5.777235 45 H 4.826442 5.503065 7.206558 6.318528 4.272288 46 H 5.800033 6.802177 8.358541 6.287304 3.970804 47 H 5.429691 6.936656 8.818354 7.499719 5.133045 48 H 6.718213 8.072419 9.857031 7.990507 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246438 4.715538 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371532 6.436936 6.187935 4.651630 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315813 5.104016 4.705303 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469648819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071128589 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000008 0.000013 -0.000016 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 585. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2919 928. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 585. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3379 1021. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000066 0.000005694 0.000002199 2 9 0.000002903 0.000004260 0.000002017 3 9 -0.000002737 -0.000002429 -0.000001266 4 8 -0.000001006 -0.000001353 -0.000000720 5 7 0.000004681 -0.000001173 0.000000200 6 7 0.000004591 -0.000003783 -0.000000994 7 7 0.000007398 -0.000003008 -0.000000246 8 7 -0.000001467 0.000001247 0.000000334 9 7 -0.000003590 -0.000007480 -0.000003282 10 6 0.000006261 -0.000004667 -0.000001014 11 6 0.000006433 -0.000001101 0.000000307 12 6 0.000003151 0.000000644 0.000000648 13 6 0.000000145 0.000000742 0.000000325 14 6 -0.000001091 0.000003219 0.000001049 15 6 -0.000004066 0.000003353 0.000000777 16 6 -0.000000867 0.000003198 0.000001139 17 6 -0.000000206 0.000003989 0.000001484 18 6 -0.000001068 0.000001740 0.000000585 19 6 -0.000003305 -0.000005844 -0.000002739 20 6 -0.000001644 -0.000000231 -0.000000360 21 6 -0.000000843 -0.000000047 -0.000000128 22 6 -0.000001378 -0.000001908 -0.000000876 23 6 -0.000002652 -0.000003996 -0.000001876 24 6 -0.000003407 -0.000004218 -0.000001991 25 6 -0.000002970 -0.000002329 -0.000001243 26 6 0.000000162 0.000000853 0.000000363 27 6 -0.000001302 -0.000000843 -0.000000459 28 6 -0.000001365 -0.000000710 -0.000000474 29 6 -0.000000060 0.000001000 0.000000406 30 6 0.000001355 0.000002745 0.000001247 31 6 0.000001457 0.000002636 0.000001191 32 1 0.000006599 -0.000006707 -0.000001781 33 1 0.000006894 0.000000909 0.000001192 34 1 -0.000001328 -0.000001210 -0.000000571 35 1 -0.000000118 0.000004765 0.000001822 36 1 0.000000103 0.000004866 0.000001876 37 1 0.000000149 0.000001538 0.000000629 38 1 -0.000000787 -0.000001713 -0.000000774 39 1 -0.000004448 -0.000005832 -0.000002790 40 1 -0.000003502 -0.000002518 -0.000001409 41 1 -0.000002290 -0.000002281 -0.000001152 42 1 -0.000000187 0.000001055 0.000000385 43 1 0.000002430 0.000004159 0.000001895 44 1 0.000004084 0.000002355 0.000001403 45 1 0.000003113 0.000000072 0.000000410 46 1 -0.000005045 0.000001775 0.000000071 47 1 -0.000004998 0.000005050 0.000001343 48 1 -0.000004250 0.000003514 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007480 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000104 RMS 0.000000028 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= -4.09D-12 DEPred=-1.58D-11 R= 2.59D-01 Trust test= 2.59D-01 RLast= 9.29D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.74638817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002300 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 -0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 -0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 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-0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00000 0.00000 -1.34746 D15 2.79713 0.00000 0.00000 0.00000 0.00000 2.79713 D16 0.75015 0.00000 0.00000 0.00000 0.00000 0.75015 D17 1.70791 -0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00000 -0.00000 -0.43068 D19 -2.47765 -0.00000 0.00000 -0.00000 -0.00000 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 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-0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000142 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-7.331599D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103179 6.706959 2 9 0 -1.697966 11.030862 3.033322 3 9 0 2.321134 9.169674 -0.074245 4 8 0 1.177306 8.315299 4.492337 5 7 0 1.079655 11.286661 4.980767 6 7 0 2.365458 11.070307 5.325497 7 7 0 2.158592 13.025049 4.211875 8 7 0 -0.480507 7.326303 6.511775 9 7 0 3.577047 4.015028 12.028604 10 6 0 2.968318 12.140074 4.844105 11 6 0 0.977268 12.448356 4.315572 12 6 0 0.046922 10.313800 5.240856 13 6 0 0.063482 9.133607 4.239504 14 6 0 -1.258132 8.319263 4.395882 15 6 0 -1.262512 7.089589 3.487092 16 6 0 -1.427899 7.895381 5.824324 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820727 4.525168 11.313080 20 6 0 0.069098 6.385312 8.712490 21 6 0 -0.209378 6.270721 10.078591 22 6 0 0.686358 5.659820 10.934073 23 6 0 1.889806 5.153211 10.432563 24 6 0 2.181371 5.264864 9.070391 25 6 0 1.275709 5.875507 8.223222 26 6 0 0.192753 9.629654 2.811895 27 6 0 1.221329 9.171602 1.995008 28 6 0 1.317697 9.627938 0.693627 29 6 0 0.424060 10.533391 0.153382 30 6 0 -0.604301 11.000363 0.960185 31 6 0 -0.697942 10.542414 2.259045 32 1 0 4.029014 12.289421 4.960269 33 1 0 0.037503 12.824266 3.946810 34 1 0 0.991856 7.854063 5.328287 35 1 0 -2.085135 8.975087 4.125314 36 1 0 -2.727361 7.232219 8.982017 37 1 0 -1.127589 6.672491 10.482509 38 1 0 0.464475 5.577909 11.988009 39 1 0 3.110684 4.872344 8.683991 40 1 0 1.494910 5.956721 7.169182 41 1 0 1.937667 8.464715 2.381695 42 1 0 0.534548 10.864833 -0.868151 43 1 0 -1.328843 11.713584 0.596342 44 1 0 -0.907546 10.831522 5.209449 45 1 0 0.199147 9.921033 6.243299 46 1 0 -0.412092 6.452175 3.721658 47 1 0 -2.178042 6.518125 3.627610 48 1 0 -1.197682 7.387417 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849541 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382617 3.401934 5.619257 3.012822 0.000000 6 N 6.201984 4.665515 5.724647 3.113829 1.348680 7 N 7.487710 4.498756 5.767249 4.819058 2.185702 8 N 2.551101 5.225476 7.390729 2.793670 4.523553 9 N 9.328374 12.568324 13.214637 9.002578 10.430034 10 C 7.364394 5.126742 5.782066 4.237967 2.077026 11 C 6.297030 3.287907 5.641473 4.141669 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752967 3.991135 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104378 2.955946 4.301186 17 C 1.711870 6.243470 9.474305 4.990843 5.951761 18 C 2.538386 6.275025 8.760669 4.097474 5.467123 19 C 8.171589 11.458491 12.308216 7.974237 9.425884 20 C 3.975443 7.546958 9.488469 4.771023 6.242611 21 C 4.688198 8.631955 10.857601 6.108145 7.266985 22 C 6.059623 9.846570 11.669388 6.984881 8.201090 23 C 6.749036 10.107801 11.256600 6.767034 8.246068 24 C 6.283988 9.205552 9.944418 5.592127 7.362122 25 C 4.971896 7.896549 8.988459 4.458898 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021557 4.602999 29 C 7.740924 3.611721 2.347430 4.930907 4.929592 30 C 6.833828 2.344127 3.602726 4.781191 4.368382 31 C 5.531209 1.355778 4.055056 3.669359 3.334896 32 H 8.283880 6.172146 6.164089 4.913740 3.115231 33 H 6.208963 2.657557 5.894056 4.682685 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132763 10.547839 6.047869 6.851414 37 H 4.410473 8.649341 11.383087 6.625219 7.512100 38 H 6.753044 10.705011 12.721868 8.011650 9.059235 39 H 7.106786 9.642640 9.787601 5.758633 7.680001 40 H 4.915174 7.283317 7.966991 3.581796 5.776665 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889391 43 H 7.269892 2.557584 4.499277 5.745250 5.020589 44 H 3.696834 2.323795 6.411203 3.345480 2.051442 45 H 3.624961 3.890335 6.706618 2.569250 2.057722 46 H 4.223791 4.805378 5.409640 2.567365 5.213724 47 H 3.538327 4.576948 6.401330 3.903326 5.931490 48 H 4.648427 3.724848 4.678739 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850190 6.688056 0.000000 9 N 9.806964 12.012232 7.606818 0.000000 10 C 1.318931 1.355931 6.152066 10.862962 0.000000 11 C 2.201372 1.318656 5.760542 11.720526 2.082946 12 C 2.440303 3.587315 3.289157 9.910087 3.468032 13 C 3.198324 4.419680 2.953894 9.960675 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133094 10.287452 6.726724 16 C 4.971775 6.463467 1.301534 8.865647 6.189101 17 C 6.463470 8.097457 2.300813 7.744384 7.715975 18 C 5.740836 7.617399 1.376349 6.843739 7.045110 19 C 8.882413 11.095652 6.465062 1.159412 9.992808 20 C 6.220463 8.289006 2.455742 5.377784 7.515794 21 C 7.228950 9.254544 3.729603 4.819513 8.482152 22 C 7.971755 10.079782 4.867797 3.501345 9.180890 23 C 7.830734 10.036684 5.070827 2.586423 9.011676 24 C 6.910954 9.155663 4.228669 3.501574 8.108594 25 C 6.047339 8.245382 2.849237 4.820629 7.316294 26 C 3.621370 4.165714 4.409968 11.310401 4.258620 27 C 4.000784 4.543349 5.167452 11.524439 4.470029 28 C 4.963109 4.962412 6.510139 12.848779 5.124631 29 C 5.550503 5.068366 7.178637 13.908676 5.572931 30 C 5.280181 4.722968 6.658393 13.740031 5.398831 31 C 4.366488 4.258734 5.336326 12.503063 4.761987 32 H 2.094528 2.144695 6.882986 10.891795 1.077439 33 H 3.224364 2.146997 6.088923 12.467816 3.140531 34 H 3.497287 5.417263 1.961384 8.143442 4.744547 35 H 5.063415 5.866763 3.314893 10.914416 6.005930 36 H 7.351045 8.954533 3.340553 7.705684 8.581964 37 H 7.624758 9.511825 4.075894 5.620153 8.857907 38 H 8.841337 10.899458 5.825720 3.483152 10.018313 39 H 7.088695 9.347347 4.861799 3.484095 8.221004 40 H 5.505070 7.690734 2.492030 5.632001 6.768365 41 H 3.954502 4.918843 4.919462 10.749424 4.542463 42 H 6.461867 5.754192 8.247112 14.916531 6.338718 43 H 6.035443 5.191746 7.413519 14.629837 6.057308 44 H 3.283754 3.899733 3.763639 10.633768 4.107080 45 H 2.618415 4.195357 2.695670 8.930893 3.814472 46 H 5.622653 7.074701 2.924642 9.531959 6.711129 47 H 6.651961 7.841418 3.442846 10.486336 7.718238 48 H 5.879925 6.795551 4.132817 11.228166 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892107 2.503813 1.499648 2.477763 17 C 7.054218 4.644515 4.772240 3.903890 4.682939 18 C 6.703043 4.263522 4.238405 3.656516 4.326020 19 C 10.730348 8.835958 8.881192 8.881434 9.192126 20 C 7.544412 5.242685 5.249833 4.912718 5.438195 21 C 8.531336 6.309981 6.508879 6.131035 6.725139 22 C 9.485431 7.381133 7.567854 7.321312 7.829422 23 C 9.563966 7.548624 7.585050 7.508323 7.869323 24 C 8.698317 6.686775 6.541414 6.558244 6.809052 25 C 7.652525 5.486608 5.287222 5.200079 5.508855 26 C 3.289618 2.527682 1.516853 2.516190 3.004267 27 C 4.022649 3.635847 2.525830 3.555054 3.567991 28 C 4.603165 4.771013 3.793503 4.696192 4.572105 29 C 4.614862 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702338 4.709076 5.898127 34 H 4.704608 2.636446 1.919520 2.479563 3.009418 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918843 5.584717 5.821985 4.936894 5.688614 37 H 8.707592 6.489494 6.815486 6.306815 7.009139 38 H 10.311755 8.253913 8.534817 8.253653 8.805297 39 H 9.001695 7.131007 6.870027 7.025360 7.144843 40 H 7.110019 4.979884 4.552428 4.566403 4.737569 41 H 4.531185 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037387 43 H 4.437421 5.042186 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772078 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828127 7.187932 6.530313 10.534414 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739323 29 C 6.522917 8.911643 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910538 12.682326 9.047120 31 C 4.500094 6.782019 6.560216 11.426453 7.714713 32 H 7.059184 8.501294 7.732633 10.104543 8.038569 33 H 5.474155 7.182694 7.017654 11.440423 8.010794 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825384 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268742 9.801502 6.920579 42 H 7.580111 9.971404 9.579874 13.921219 10.586379 43 H 6.474588 8.684631 8.601610 13.555099 9.809004 44 H 3.044629 4.662569 4.599614 9.535430 5.744032 45 H 2.631746 3.929836 3.455192 7.854344 4.314526 46 H 2.745162 4.782409 4.140496 8.473143 5.014420 47 H 2.699093 4.526503 4.395804 9.382218 5.560870 48 H 3.427876 5.713616 5.374981 10.150567 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015548 9.053894 8.999617 7.885098 6.674494 27 C 8.706684 9.619028 9.369454 8.139124 7.046832 28 C 10.083671 11.000513 10.733004 9.484331 8.412924 29 C 10.820415 11.834010 11.694286 10.505169 9.356469 30 C 10.279631 11.387082 11.407704 10.316557 9.085719 31 C 8.923641 10.050479 10.126517 9.085011 7.826029 32 H 8.965821 9.529496 9.243793 8.345735 7.704923 33 H 8.978232 10.028566 10.214749 9.380395 8.252642 34 H 5.149303 6.027675 5.844190 4.703429 3.517940 35 H 6.802468 8.064202 8.377845 7.511499 6.139667 36 H 2.909845 4.235143 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705448 7.418698 6.423832 42 H 11.894976 12.899911 12.734422 11.525897 10.396911 43 H 10.990496 12.148159 12.253548 11.212364 9.951690 44 H 6.707972 7.877712 8.206663 7.445533 6.197702 45 H 5.310474 6.355995 6.568134 5.796686 4.630913 46 H 6.362752 7.338483 7.212648 6.061741 4.842034 47 H 6.749223 7.894674 8.044736 7.085127 5.784549 48 H 7.780710 8.868341 8.852765 7.736745 6.467200 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137769 5.713052 6.259832 6.255393 33 H 3.393772 4.307312 4.736941 4.448329 3.557874 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528870 9.938510 9.113511 37 H 8.326250 9.154269 10.513625 11.135755 10.472772 38 H 10.034517 10.646480 12.028873 12.830310 12.335242 39 H 8.101101 8.172869 9.469762 10.584739 10.536172 40 H 5.845682 6.097736 7.445942 8.444767 8.270227 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360042 3.611740 4.716632 5.485260 5.324349 47 H 3.995958 4.611079 5.522625 5.913000 5.448144 48 H 2.664145 3.038888 3.795299 4.214917 3.949887 31 32 33 34 35 31 C 0.000000 32 H 5.717758 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416208 5.388151 5.246159 0.000000 35 H 2.804243 7.004626 4.399277 3.488798 0.000000 36 H 7.763652 9.348708 8.016780 5.250620 5.199769 37 H 9.098696 9.414648 9.050808 5.696856 6.828819 38 H 10.984092 10.350819 10.832953 7.057684 8.936627 39 H 9.377381 8.349999 9.752866 4.963954 8.038070 40 H 7.067293 7.169663 7.724694 2.691072 5.585015 41 H 3.358320 5.064696 5.006585 3.154339 4.414026 42 H 3.376735 6.943430 5.222096 6.904326 5.947149 43 H 2.129379 6.934124 3.784991 6.532446 4.530451 44 H 2.971936 5.153366 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705233 2.395412 3.255552 46 H 4.353275 7.438482 6.391899 2.552962 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199573 7.595332 5.774868 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844831 10.138304 7.348471 5.422739 42 H 10.993714 12.213759 13.900983 11.566755 9.466287 43 H 9.610308 11.099073 13.062640 11.485732 9.182444 44 H 5.522588 6.719458 8.685146 7.983134 5.777200 45 H 4.826463 5.503104 7.206581 6.318488 4.272240 46 H 5.800027 6.802174 8.358544 6.287333 3.970838 47 H 5.429674 6.936636 8.818344 7.499748 5.133078 48 H 6.718203 8.072416 9.857033 7.990530 5.625128 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371525 6.436927 6.187929 4.651631 4.331889 47 H 4.720231 6.816442 6.074745 4.766736 4.906388 48 H 3.315816 5.104012 4.705297 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6468141013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069620822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 256. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3006 1630. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 2.20D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000278 0.000005659 0.000002197 2 9 0.000002884 0.000004321 0.000002002 3 9 -0.000002727 -0.000002417 -0.000001286 4 8 -0.000001111 -0.000001335 -0.000000582 5 7 0.000004661 -0.000001211 -0.000000056 6 7 0.000004820 -0.000003759 -0.000000694 7 7 0.000007268 -0.000003213 -0.000000290 8 7 -0.000001406 0.000001298 0.000000143 9 7 -0.000003625 -0.000007479 -0.000003295 10 6 0.000006181 -0.000004704 -0.000001125 11 6 0.000006526 -0.000000687 0.000000447 12 6 0.000003069 0.000000423 0.000000585 13 6 0.000000304 0.000000808 0.000000292 14 6 -0.000001144 0.000003139 0.000001189 15 6 -0.000004039 0.000003402 0.000000830 16 6 -0.000001078 0.000003218 0.000000989 17 6 -0.000000303 0.000004078 0.000001514 18 6 -0.000001234 0.000001642 0.000000748 19 6 -0.000003324 -0.000005811 -0.000002798 20 6 -0.000001609 -0.000000239 -0.000000269 21 6 -0.000000837 -0.000000047 -0.000000051 22 6 -0.000001293 -0.000001883 -0.000000946 23 6 -0.000002677 -0.000003998 -0.000001809 24 6 -0.000003470 -0.000004255 -0.000001969 25 6 -0.000002828 -0.000002417 -0.000001256 26 6 0.000000168 0.000000881 0.000000321 27 6 -0.000001270 -0.000000850 -0.000000479 28 6 -0.000001375 -0.000000752 -0.000000410 29 6 -0.000000058 0.000001043 0.000000360 30 6 0.000001356 0.000002744 0.000001231 31 6 0.000001477 0.000002580 0.000001190 32 1 0.000006572 -0.000006706 -0.000001772 33 1 0.000006869 0.000000846 0.000001193 34 1 -0.000001313 -0.000001161 -0.000000648 35 1 -0.000000107 0.000004743 0.000001832 36 1 0.000000147 0.000004855 0.000001900 37 1 0.000000158 0.000001610 0.000000622 38 1 -0.000000784 -0.000001678 -0.000000775 39 1 -0.000004468 -0.000005858 -0.000002808 40 1 -0.000003530 -0.000002540 -0.000001433 41 1 -0.000002304 -0.000002245 -0.000001163 42 1 -0.000000185 0.000001056 0.000000383 43 1 0.000002412 0.000004163 0.000001897 44 1 0.000004088 0.000002340 0.000001400 45 1 0.000003160 0.000000087 0.000000428 46 1 -0.000005068 0.000001767 0.000000057 47 1 -0.000004994 0.000005045 0.000001329 48 1 -0.000004237 0.000003494 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007479 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000054 Search for a local minimum. Step number 248 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 248 DE= -1.36D-12 DEPred=-7.33D-12 R= 1.86D-01 Trust test= 1.86D-01 RLast= 6.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-6.26144841D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004656 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000285 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-2.842049D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902571 8.103218 6.706969 2 9 0 -1.697975 11.030844 3.033309 3 9 0 2.321164 9.169692 -0.074229 4 8 0 1.177314 8.315311 4.492347 5 7 0 1.079629 11.286675 4.980771 6 7 0 2.365433 11.070339 5.325510 7 7 0 2.158549 13.025075 4.211881 8 7 0 -0.480507 7.326289 6.511770 9 7 0 3.577031 4.014978 12.028585 10 6 0 2.968282 12.140112 4.844118 11 6 0 0.977231 12.448368 4.315573 12 6 0 0.046906 10.313802 5.240855 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258124 8.319252 4.395878 15 6 0 -1.262486 7.089573 3.487095 16 6 0 -1.427894 7.895378 5.824322 17 6 0 -2.170512 7.374893 8.072302 18 6 0 -0.877198 7.027850 7.795478 19 6 0 2.820716 4.525129 11.313064 20 6 0 0.069101 6.385311 8.712488 21 6 0 -0.209340 6.270785 10.078602 22 6 0 0.686392 5.659872 10.934079 23 6 0 1.889800 5.153186 10.432553 24 6 0 2.181330 5.264774 9.070368 25 6 0 1.275674 5.875430 8.223202 26 6 0 0.192759 9.629653 2.811896 27 6 0 1.221345 9.171611 1.995016 28 6 0 1.317717 9.627947 0.693635 29 6 0 0.424074 10.533390 0.153383 30 6 0 -0.604297 11.000352 0.960179 31 6 0 -0.697942 10.542404 2.259038 32 1 0 4.028975 12.289473 4.960288 33 1 0 0.037463 12.824265 3.946804 34 1 0 0.991860 7.854068 5.328292 35 1 0 -2.085132 8.975067 4.125301 36 1 0 -2.727337 7.232278 8.982036 37 1 0 -1.127519 6.672619 10.482531 38 1 0 0.464537 5.578013 11.988026 39 1 0 3.110612 4.872193 8.683955 40 1 0 1.494846 5.956595 7.169153 41 1 0 1.937688 8.464732 2.381709 42 1 0 0.534566 10.864831 -0.868150 43 1 0 -1.328844 11.713566 0.596330 44 1 0 -0.907568 10.831512 5.209443 45 1 0 0.199132 9.921038 6.243299 46 1 0 -0.412064 6.452165 3.721674 47 1 0 -2.178014 6.518104 3.627605 48 1 0 -1.197645 7.387396 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849518 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647042 4.215471 4.784556 0.000000 5 N 5.382572 3.401932 5.619257 3.012824 0.000000 6 N 6.201943 4.665514 5.724648 3.113834 1.348680 7 N 7.487661 4.498752 5.767250 4.819062 2.185702 8 N 2.551101 5.225480 7.390729 2.793672 4.523566 9 N 9.328373 12.568335 13.214628 9.002577 10.430066 10 C 7.364349 5.126739 5.782067 4.237972 2.077026 11 C 6.296981 3.287903 5.641474 4.141671 1.342573 12 C 3.966810 2.903794 5.893332 2.414964 1.442444 13 C 3.993440 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789336 2.437352 3.822668 15 C 3.752991 3.991139 5.463742 2.909569 5.033114 16 C 1.731165 4.206405 7.104380 2.955945 4.301180 17 C 1.711870 6.243454 9.474304 4.990833 5.951725 18 C 2.538385 6.275021 8.760667 4.097469 5.467115 19 C 8.171587 11.458501 12.308208 7.974236 9.425913 20 C 3.975442 7.546960 9.488465 4.771019 6.242616 21 C 4.688199 8.631938 10.857582 6.108121 7.266944 22 C 6.059624 9.846558 11.669369 6.984861 8.201063 23 C 6.749035 10.107809 11.256592 6.767032 8.246090 24 C 6.283985 9.205577 9.944426 5.592147 7.362191 25 C 4.971894 7.896573 8.988470 4.458921 6.311369 26 C 5.204101 2.363733 3.615437 2.349630 2.869892 27 C 6.352216 3.613479 2.343370 2.640426 3.661736 28 C 7.503053 4.066521 1.344068 4.021559 4.602998 29 C 7.740917 3.611721 2.347430 4.930908 4.929591 30 C 6.833817 2.344127 3.602726 4.781192 4.368380 31 C 5.531194 1.355778 4.055056 3.669359 3.334895 32 H 8.283837 6.172143 6.164091 4.913746 3.115231 33 H 6.208912 2.657551 5.894056 4.682685 2.125883 34 H 4.138770 4.753321 5.717093 0.972596 3.451271 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132744 10.547837 6.047857 6.851369 37 H 4.410475 8.649304 11.383057 6.625179 7.512016 38 H 6.753046 10.704989 12.721840 8.011620 9.059183 39 H 7.106783 9.642681 9.787621 5.758671 7.680108 40 H 4.915168 7.283359 7.967019 3.581852 5.776780 41 H 6.501282 4.497505 2.583729 2.248396 3.931253 42 H 8.764864 4.498131 2.587612 5.970603 5.889390 43 H 7.269879 2.557583 4.499277 5.745251 5.020587 44 H 3.696784 2.323798 6.411205 3.345479 2.051443 45 H 3.624916 3.890337 6.706617 2.569247 2.057722 46 H 4.223811 4.805383 5.409656 2.567367 5.213728 47 H 3.538369 4.576947 6.401336 3.903327 5.931490 48 H 4.648451 3.724855 4.678741 3.271832 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850206 6.688069 0.000000 9 N 9.807003 12.012277 7.606815 0.000000 10 C 1.318931 1.355931 6.152081 10.863008 0.000000 11 C 2.201372 1.318656 5.760554 11.720562 2.082946 12 C 2.440303 3.587314 3.289167 9.910108 3.468032 13 C 3.198327 4.419680 2.953898 9.960680 4.224035 14 C 4.643583 5.818271 2.463262 10.008182 5.715103 15 C 5.691051 6.889048 3.133079 10.287425 6.726727 16 C 4.971772 6.463461 1.301534 8.865645 6.189098 17 C 6.463434 8.097418 2.300813 7.744382 7.715937 18 C 5.740828 7.617390 1.376349 6.843738 7.045102 19 C 8.882447 11.095690 6.465060 1.159412 9.992848 20 C 6.220469 8.289011 2.455742 5.377783 7.515801 21 C 7.228904 9.254498 3.729599 4.819513 8.482104 22 C 7.971724 10.079752 4.867794 3.501345 9.180858 23 C 7.830761 10.036713 5.070825 2.586423 9.011707 24 C 6.911038 9.155746 4.228670 3.501574 8.108684 25 C 6.047419 8.245459 2.849239 4.820629 7.316377 26 C 3.621372 4.165714 4.409971 11.310404 4.258621 27 C 4.000787 4.543350 5.167454 11.524436 4.470030 28 C 4.963110 4.962412 6.510140 12.848774 5.124631 29 C 5.550503 5.068363 7.178639 13.908676 5.572930 30 C 5.280180 4.722964 6.658395 13.740035 5.398829 31 C 4.366489 4.258731 5.336328 12.503069 4.761985 32 H 2.094528 2.144695 6.883002 10.891847 1.077439 33 H 3.224364 2.146997 6.088931 12.467849 3.140531 34 H 3.497300 5.417273 1.961386 8.143442 4.744559 35 H 5.063417 5.866761 3.314894 10.914416 6.005930 36 H 7.351000 8.954482 3.340554 7.705682 8.581915 37 H 7.624665 9.511729 4.075887 5.620153 8.857808 38 H 8.841276 10.899396 5.825715 3.483151 10.018248 39 H 7.088827 9.347479 4.861801 3.484094 8.221147 40 H 5.505208 7.690863 2.492034 5.632002 6.768507 41 H 3.954505 4.918845 4.919463 10.749417 4.542466 42 H 6.461867 5.754189 8.247113 14.916530 6.338716 43 H 6.035442 5.191741 7.413521 14.629843 6.057304 44 H 3.283754 3.899733 3.763646 10.633789 4.107080 45 H 2.618413 4.195357 2.695683 8.930917 3.814471 46 H 5.622660 7.074708 2.924621 9.531921 6.711137 47 H 6.651964 7.841418 3.442833 10.486308 7.718241 48 H 5.879925 6.795551 4.132803 11.228135 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529057 0.000000 16 C 5.365694 2.892100 2.503811 1.499647 2.477764 17 C 7.054180 4.644483 4.772227 3.903890 4.682953 18 C 6.703034 4.263513 4.238401 3.656515 4.326017 19 C 10.730379 8.835976 8.881196 8.881428 9.192100 20 C 7.544416 5.242687 5.249832 4.912715 5.438184 21 C 8.531294 6.309948 6.508858 6.131029 6.725139 22 C 9.485404 7.381111 7.567838 7.321306 7.829415 23 C 9.563990 7.548638 7.585053 7.508318 7.869300 24 C 8.698388 6.686824 6.541436 6.558242 6.809016 25 C 7.652591 5.486658 5.287246 5.200078 5.508821 26 C 3.289619 2.527682 1.516853 2.516191 3.004271 27 C 4.022650 3.635847 2.525830 3.555056 3.567996 28 C 4.603166 4.771013 3.793503 4.696194 4.572112 29 C 4.614862 5.106158 4.334260 5.072570 5.081142 30 C 3.982041 4.384017 3.832055 4.406792 4.702416 31 C 3.266227 3.081929 2.546905 3.134054 3.707948 32 H 3.123146 4.454084 5.118997 6.635860 7.563651 33 H 1.077243 2.824373 3.702337 4.709072 5.898126 34 H 4.704616 2.636451 1.919521 2.479561 3.009408 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918794 5.584680 5.821970 4.936896 5.688632 37 H 8.707504 6.489426 6.815448 6.306806 7.009151 38 H 10.311701 8.253873 8.534792 8.253645 8.805297 39 H 9.001806 7.131083 6.870064 7.025360 7.144797 40 H 7.110131 4.979972 4.552477 4.566404 4.737517 41 H 4.531188 3.894718 2.722396 3.780378 3.654320 42 H 5.438246 6.153161 5.413612 6.115857 6.037394 43 H 4.437418 5.042186 4.676268 5.095383 5.453644 44 H 2.639260 1.086292 2.183255 2.663875 4.134557 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183632 4.175021 2.772081 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015044 2.496365 3.708429 1.398897 22 C 5.964672 4.392376 3.763907 2.446755 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938347 3.753449 2.446544 2.417684 25 C 4.140543 3.761297 2.479088 3.709139 1.398283 26 C 3.835224 6.192001 5.722786 10.258274 6.734837 27 C 4.828128 7.187927 6.530310 10.534411 7.363122 28 C 6.071583 8.466919 7.874917 11.877290 8.739320 29 C 6.522917 8.911637 8.507863 12.898899 9.517922 30 C 5.829156 8.135065 7.910535 12.682329 9.047119 31 C 4.500092 6.782008 6.560212 11.426458 7.714712 32 H 7.059182 8.501257 7.732626 10.104588 8.038577 33 H 5.474145 7.182655 7.017643 11.440452 8.010796 34 H 2.470418 4.214237 3.203594 7.088303 3.802829 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718498 2.721967 4.570564 2.155806 38 H 6.851476 5.050263 4.634624 2.667530 3.396653 39 H 6.157532 5.876045 4.619403 2.667716 3.397224 40 H 3.756310 4.032630 2.677025 4.580287 2.144395 41 H 4.847978 7.102669 6.268740 9.801495 6.920575 42 H 7.580111 9.971399 9.579872 13.921217 10.586377 43 H 6.474586 8.684621 8.601607 13.555104 9.809004 44 H 3.044618 4.662532 4.599603 9.535448 5.744032 45 H 2.631740 3.929799 3.455181 7.854365 4.314529 46 H 2.745159 4.782418 4.140487 8.473107 5.014400 47 H 2.699098 4.526530 4.395808 9.382192 5.560863 48 H 3.427877 5.713629 5.374977 10.150538 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015529 9.053878 8.999618 7.885117 6.674514 27 C 8.706665 9.619009 9.369451 8.139137 7.046848 28 C 10.083652 11.000495 10.732999 9.484343 8.412938 29 C 10.820397 11.833994 11.694284 10.505184 9.356485 30 C 10.279613 11.387067 11.407705 10.316576 9.085738 31 C 8.923622 10.050464 10.126521 9.085032 7.826050 32 H 8.965771 9.529462 9.243827 8.345834 7.705013 33 H 8.978193 10.028541 10.214770 9.380457 8.252700 34 H 5.149282 6.027658 5.844188 4.703447 3.517963 35 H 6.802465 8.064200 8.377845 7.511502 6.139671 36 H 2.909851 4.235147 5.267311 5.289035 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286452 9.087135 8.705442 7.418709 6.423846 42 H 11.894958 12.899894 12.734419 11.525911 10.396925 43 H 10.990479 12.148145 12.253551 11.212384 9.951709 44 H 6.707940 7.877692 8.206676 7.445577 6.197745 45 H 5.310437 6.355972 6.568152 5.796742 4.630972 46 H 6.362745 7.338468 7.212615 6.061692 4.841987 47 H 6.749238 7.894679 8.044714 7.085082 5.784506 48 H 7.780707 8.868330 8.852740 7.736708 6.467167 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137771 5.713052 6.259830 6.255391 33 H 3.393770 4.307312 4.736940 4.448328 3.557871 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234985 8.256606 9.528865 9.938504 9.113500 37 H 8.326214 9.154236 10.513592 11.135722 10.472738 38 H 10.034491 10.646453 12.028846 12.830284 12.335217 39 H 8.101134 8.172896 9.469788 10.584768 10.536205 40 H 5.845723 6.097772 7.445974 8.444800 8.270263 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433336 5.668854 6.124758 5.451768 46 H 3.360051 3.611753 4.716646 5.485274 5.324361 47 H 3.995959 4.611083 5.522630 5.913003 5.448146 48 H 2.664147 3.038888 3.795303 4.214924 3.949895 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388164 5.246164 0.000000 35 H 2.804243 7.004626 4.399272 3.488797 0.000000 36 H 7.763638 9.348659 8.016732 5.250608 5.199771 37 H 9.098660 9.414544 9.050727 5.696821 6.828812 38 H 10.984067 10.350749 10.832904 7.057659 8.936623 39 H 9.377416 8.350158 9.752963 4.963987 8.038076 40 H 7.067333 7.169815 7.724790 2.691128 5.585020 41 H 3.358320 5.064701 5.006586 3.154339 4.414026 42 H 3.376735 6.943428 5.222095 6.904326 5.947149 43 H 2.129379 6.934120 3.784987 6.532446 4.530450 44 H 2.971938 5.153366 2.541339 3.533713 2.451206 45 H 4.131001 4.682232 3.705233 2.395416 3.255555 46 H 4.353284 7.438491 6.391902 2.552950 3.054030 47 H 4.500954 8.579712 6.691628 3.837348 2.508584 48 H 3.199579 7.595333 5.774869 3.652629 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263652 0.000000 38 H 4.686217 2.449351 0.000000 39 H 6.304007 4.943497 4.291477 0.000000 40 H 4.768725 4.285786 4.942307 2.466020 0.000000 41 H 8.175923 8.844799 10.138276 7.348496 5.422774 42 H 10.993708 12.213727 13.900957 11.566782 9.466317 43 H 9.610296 11.099038 13.062617 11.485766 9.182480 44 H 5.522545 6.719392 8.685109 7.983201 5.777273 45 H 4.826420 5.503028 7.206538 6.318572 4.272340 46 H 5.800040 6.802180 8.358537 6.287272 3.970769 47 H 5.429708 6.936673 8.818361 7.499684 5.133007 48 H 6.718221 8.072423 9.857028 7.990483 5.625080 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478312 7.181641 6.118507 1.767090 0.000000 46 H 3.371538 6.436942 6.187939 4.651630 4.331885 47 H 4.720235 6.816447 6.074746 4.766733 4.906388 48 H 3.315813 5.104019 4.705306 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6471575530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6073055251 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000012 0.000017 -0.000021 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3174. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2404 1381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3174. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000087 0.000005721 0.000002232 2 9 0.000002920 0.000004238 0.000002018 3 9 -0.000002756 -0.000002428 -0.000001245 4 8 -0.000000972 -0.000001360 -0.000000769 5 7 0.000004766 -0.000001314 0.000000341 6 7 0.000004349 -0.000003694 -0.000001151 7 7 0.000007656 -0.000002905 -0.000000237 8 7 -0.000001477 0.000001227 0.000000419 9 7 -0.000003610 -0.000007460 -0.000003307 10 6 0.000006260 -0.000004652 -0.000000995 11 6 0.000006347 -0.000001342 0.000000355 12 6 0.000003264 0.000000803 0.000000651 13 6 0.000000095 0.000000720 0.000000383 14 6 -0.000001082 0.000003238 0.000000966 15 6 -0.000004065 0.000003351 0.000000772 16 6 -0.000000688 0.000003116 0.000001324 17 6 -0.000000222 0.000003977 0.000001479 18 6 -0.000000986 0.000001816 0.000000345 19 6 -0.000003274 -0.000005870 -0.000002697 20 6 -0.000001629 -0.000000245 -0.000000377 21 6 -0.000000905 -0.000000027 -0.000000122 22 6 -0.000001386 -0.000001926 -0.000000860 23 6 -0.000002583 -0.000004032 -0.000001858 24 6 -0.000003410 -0.000004195 -0.000001990 25 6 -0.000002989 -0.000002303 -0.000001297 26 6 0.000000151 0.000000824 0.000000407 27 6 -0.000001269 -0.000000865 -0.000000479 28 6 -0.000001345 -0.000000697 -0.000000527 29 6 -0.000000071 0.000000990 0.000000430 30 6 0.000001369 0.000002742 0.000001235 31 6 0.000001387 0.000002708 0.000001177 32 1 0.000006600 -0.000006704 -0.000001787 33 1 0.000006815 0.000000971 0.000001153 34 1 -0.000001354 -0.000001218 -0.000000550 35 1 -0.000000130 0.000004786 0.000001805 36 1 0.000000087 0.000004866 0.000001874 37 1 0.000000145 0.000001515 0.000000618 38 1 -0.000000805 -0.000001725 -0.000000757 39 1 -0.000004437 -0.000005817 -0.000002798 40 1 -0.000003510 -0.000002503 -0.000001377 41 1 -0.000002282 -0.000002296 -0.000001143 42 1 -0.000000188 0.000001053 0.000000389 43 1 0.000002440 0.000004152 0.000001902 44 1 0.000004067 0.000002356 0.000001402 45 1 0.000003092 0.000000062 0.000000386 46 1 -0.000005036 0.000001776 0.000000078 47 1 -0.000005009 0.000005047 0.000001347 48 1 -0.000004254 0.000003524 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007656 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000063 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= 3.87D-11 DEPred=-2.84D-11 R=-1.36D+00 Trust test=-1.36D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-8.38678272D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837617D-03 Quartic linear search produced a step of -0.80389. Iteration 1 RMS(Cart)= 0.00003850 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 -0.00000 0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 -0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 -0.00000 0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 -0.00000 0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 -0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 -0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 -0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 -0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 -0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 -0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 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1.85428 -0.00000 -0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 -0.00000 0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 -0.00000 0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 -0.00000 0.00000 1.78479 A7 1.78532 -0.00000 -0.00000 0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 -0.00000 0.00000 -0.00000 2.01152 A10 2.12123 0.00000 -0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 -0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 0.00000 2.13895 A14 2.21680 -0.00000 -0.00000 0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 -0.00000 0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 -0.00000 -0.00000 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0.00000 3.14001 D100 0.00536 -0.00000 0.00000 0.00000 0.00000 0.00536 D101 3.13376 -0.00000 -0.00000 0.00000 0.00000 3.13376 D102 -0.00914 -0.00000 -0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 -0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 -0.00000 0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 -0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 -0.00000 -0.00000 3.14131 D110 -0.00130 0.00000 -0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 -0.00000 0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 -0.00000 0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 -0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 -0.00000 0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 -0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 -0.00000 0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 -0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 -0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 -0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000038 0.000004 NO Predicted change in Energy=-3.209551D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103182 6.706959 2 9 0 -1.697966 11.030858 3.033320 3 9 0 2.321142 9.169679 -0.074241 4 8 0 1.177307 8.315297 4.492337 5 7 0 1.079651 11.286661 4.980769 6 7 0 2.365454 11.070310 5.325498 7 7 0 2.158583 13.025053 4.211879 8 7 0 -0.480508 7.326300 6.511774 9 7 0 3.577046 4.015024 12.028601 10 6 0 2.968311 12.140079 4.844107 11 6 0 0.977261 12.448357 4.315575 12 6 0 0.046919 10.313797 5.240856 13 6 0 0.063482 9.133605 4.239504 14 6 0 -1.258132 8.319260 4.395881 15 6 0 -1.262513 7.089587 3.487090 16 6 0 -1.427900 7.895378 5.824323 17 6 0 -2.170528 7.374858 8.072292 18 6 0 -0.877204 7.027841 7.795476 19 6 0 2.820727 4.525165 11.313077 20 6 0 0.069099 6.385313 8.712489 21 6 0 -0.209370 6.270735 10.078593 22 6 0 0.686365 5.659833 10.934074 23 6 0 1.889806 5.153210 10.432562 24 6 0 2.181365 5.264849 9.070387 25 6 0 1.275703 5.875494 8.223218 26 6 0 0.192755 9.629652 2.811895 27 6 0 1.221332 9.171603 1.995009 28 6 0 1.317703 9.627941 0.693629 29 6 0 0.424065 10.533393 0.153383 30 6 0 -0.604298 11.000362 0.960185 31 6 0 -0.697941 10.542412 2.259044 32 1 0 4.029007 12.289428 4.960272 33 1 0 0.037494 12.824265 3.946814 34 1 0 0.991856 7.854062 5.328288 35 1 0 -2.085135 8.975085 4.125313 36 1 0 -2.727357 7.232228 8.982020 37 1 0 -1.127576 6.672517 10.482513 38 1 0 0.464489 5.577933 11.988013 39 1 0 3.110671 4.872317 8.683985 40 1 0 1.494898 5.956697 7.169176 41 1 0 1.937671 8.464717 2.381698 42 1 0 0.534555 10.864836 -0.868149 43 1 0 -1.328841 11.713582 0.596341 44 1 0 -0.907550 10.831517 5.209449 45 1 0 0.199145 9.921030 6.243299 46 1 0 -0.412090 6.452174 3.721653 47 1 0 -2.178041 6.518121 3.627609 48 1 0 -1.197686 7.387416 2.442117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849538 0.000000 3 F 8.626091 5.410560 0.000000 4 O 4.647051 4.215471 4.784555 0.000000 5 N 5.382610 3.401933 5.619256 3.012823 0.000000 6 N 6.201979 4.665514 5.724643 3.113831 1.348680 7 N 7.487702 4.498754 5.767248 4.819062 2.185702 8 N 2.551101 5.225476 7.390729 2.793669 4.523553 9 N 9.328373 12.568323 13.214634 9.002576 10.430035 10 C 7.364388 5.126740 5.782063 4.237970 2.077026 11 C 6.297022 3.287905 5.641474 4.141672 1.342573 12 C 3.966846 2.903794 5.893331 2.414965 1.442444 13 C 3.993454 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789336 2.437351 3.822668 15 C 3.752970 3.991134 5.463739 2.909572 5.033114 16 C 1.731166 4.206408 7.104380 2.955946 4.301185 17 C 1.711870 6.243467 9.474306 4.990841 5.951754 18 C 2.538386 6.275023 8.760669 4.097472 5.467120 19 C 8.171588 11.458490 12.308213 7.974235 9.425885 20 C 3.975442 7.546957 9.488468 4.771021 6.242609 21 C 4.688198 8.631950 10.857597 6.108139 7.266974 22 C 6.059624 9.846566 11.669384 6.984876 8.201080 23 C 6.749036 10.107801 11.256597 6.767032 8.246067 24 C 6.283987 9.205555 9.944418 5.592129 7.362131 25 C 4.971896 7.896552 8.988461 4.458900 6.311311 26 C 5.204112 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503058 4.066521 1.344068 4.021558 4.602997 29 C 7.740924 3.611721 2.347430 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781191 4.368380 31 C 5.531208 1.355778 4.055056 3.669359 3.334895 32 H 8.283875 6.172144 6.164086 4.913743 3.115231 33 H 6.208954 2.657556 5.894059 4.682687 2.125883 34 H 4.138778 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359778 6.090106 3.348664 4.011366 36 H 2.442369 7.132760 10.547840 6.047866 6.851405 37 H 4.410473 8.649332 11.383081 6.625210 7.512081 38 H 6.753045 10.705004 12.721862 8.011643 9.059220 39 H 7.106785 9.642646 9.787604 5.758639 7.680017 40 H 4.915173 7.283323 7.966996 3.581805 5.776684 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889390 43 H 7.269892 2.557584 4.499277 5.745250 5.020587 44 H 3.696827 2.323797 6.411204 3.345480 2.051442 45 H 3.624955 3.890336 6.706617 2.569250 2.057722 46 H 4.223796 4.805375 5.409640 2.567365 5.213725 47 H 3.538330 4.576947 6.401337 3.903327 5.931490 48 H 4.648428 3.724845 4.678747 3.271843 5.180263 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688057 0.000000 9 N 9.806967 12.012235 7.606817 0.000000 10 C 1.318931 1.355931 6.152067 10.862965 0.000000 11 C 2.201372 1.318656 5.760542 11.720527 2.082946 12 C 2.440303 3.587314 3.289157 9.910086 3.468032 13 C 3.198325 4.419681 2.953893 9.960674 4.224034 14 C 4.643580 5.818272 2.463264 10.008187 5.715102 15 C 5.691050 6.889047 3.133094 10.287452 6.726726 16 C 4.971775 6.463466 1.301534 8.865647 6.189101 17 C 6.463464 8.097449 2.300813 7.744383 7.715968 18 C 5.740834 7.617395 1.376349 6.843739 7.045107 19 C 8.882415 11.095653 6.465061 1.159412 9.992810 20 C 6.220462 8.289003 2.455742 5.377784 7.515792 21 C 7.228938 9.254531 3.729602 4.819513 8.482140 22 C 7.971745 10.079771 4.867797 3.501345 9.180880 23 C 7.830735 10.036685 5.070827 2.586423 9.011678 24 C 6.910966 9.155674 4.228669 3.501574 8.108607 25 C 6.047351 8.245393 2.849238 4.820629 7.316306 26 C 3.621369 4.165715 4.409968 11.310400 4.258620 27 C 4.000782 4.543350 5.167453 11.524437 4.470028 28 C 4.963106 4.962412 6.510140 12.848776 5.124628 29 C 5.550500 5.068364 7.178637 13.908674 5.572928 30 C 5.280178 4.722965 6.658393 13.740030 5.398828 31 C 4.366487 4.258732 5.336325 12.503062 4.761985 32 H 2.094528 2.144695 6.882988 10.891800 1.077439 33 H 3.224364 2.146997 6.088922 12.467815 3.140531 34 H 3.497289 5.417266 1.961384 8.143440 4.744549 35 H 5.063413 5.866760 3.314893 10.914415 6.005928 36 H 7.351038 8.954523 3.340554 7.705683 8.581956 37 H 7.624739 9.511803 4.075892 5.620153 8.857886 38 H 8.841322 10.899440 5.825719 3.483151 10.018296 39 H 7.088716 9.347368 4.861800 3.484095 8.221027 40 H 5.505093 7.690756 2.492031 5.632001 6.768390 41 H 3.954500 4.918844 4.919462 10.749421 4.542462 42 H 6.461864 5.754190 8.247112 14.916529 6.338714 43 H 6.035440 5.191743 7.413519 14.629835 6.057304 44 H 3.283755 3.899733 3.763637 10.633767 4.107080 45 H 2.618415 4.195357 2.695669 8.930892 3.814472 46 H 5.622655 7.074703 2.924645 9.531961 6.711131 47 H 6.651962 7.841419 3.442844 10.486333 7.718240 48 H 5.879928 6.795553 4.132818 11.228168 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896902 2.549981 1.529058 0.000000 16 C 5.365699 2.892105 2.503812 1.499648 2.477763 17 C 7.054210 4.644508 4.772237 3.903890 4.682942 18 C 6.703039 4.263518 4.238403 3.656516 4.326022 19 C 10.730348 8.835957 8.881191 8.881433 9.192126 20 C 7.544409 5.242682 5.249832 4.912718 5.438197 21 C 8.531324 6.309971 6.508874 6.131034 6.725143 22 C 9.485421 7.381125 7.567849 7.321311 7.829425 23 C 9.563965 7.548622 7.585049 7.508322 7.869323 24 C 8.698326 6.686781 6.541416 6.558244 6.809050 25 C 7.652533 5.486613 5.287225 5.200079 5.508854 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022650 3.635846 2.525830 3.555055 3.567994 28 C 4.603166 4.771013 3.793503 4.696194 4.572108 29 C 4.614862 5.106158 4.334260 5.072569 5.081136 30 C 3.982042 4.384017 3.832055 4.406792 4.702410 31 C 3.266228 3.081929 2.546905 3.134054 3.707943 32 H 3.123147 4.454084 5.118995 6.635858 7.563650 33 H 1.077243 2.824373 3.702339 4.709074 5.898127 34 H 4.704609 2.636446 1.919520 2.479564 3.009420 35 H 4.634445 2.753587 2.157481 1.089609 2.153866 36 H 7.918832 5.584710 5.821982 4.936895 5.688618 37 H 8.707570 6.489478 6.815477 6.306813 7.009144 38 H 10.311739 8.253901 8.534811 8.253651 8.805301 39 H 9.001712 7.131018 6.870032 7.025360 7.144840 40 H 7.110038 4.979898 4.552436 4.566404 4.737564 41 H 4.531187 3.894718 2.722396 3.780377 3.654320 42 H 5.438247 6.153160 5.413612 6.115856 6.037389 43 H 4.437420 5.042186 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663876 4.134557 45 H 3.272455 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686168 3.498514 2.163464 1.088353 48 H 5.818364 4.236235 2.805409 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714138 3.015041 2.496365 3.708429 1.398897 22 C 5.964674 4.392374 3.763907 2.446755 2.417184 23 C 6.305753 5.195470 4.257325 1.427011 2.791362 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761300 2.479088 3.709139 1.398283 26 C 3.835225 6.192009 5.722789 10.258271 6.734838 27 C 4.828128 7.187932 6.530312 10.534412 7.363123 28 C 6.071583 8.466923 7.874919 11.877292 8.739322 29 C 6.522918 8.911642 8.507865 12.898898 9.517923 30 C 5.829158 8.135073 7.910537 12.682324 9.047119 31 C 4.500093 6.782017 6.560215 11.426452 7.714712 32 H 7.059185 8.501288 7.732631 10.104547 8.038568 33 H 5.474152 7.182684 7.017649 11.440422 8.010790 34 H 2.470420 4.214245 3.203598 7.088302 3.802831 35 H 2.117631 4.259889 4.326771 9.774109 5.691206 36 H 3.478420 1.076108 2.207425 6.598731 2.934294 37 H 4.825383 2.718492 2.721968 4.570563 2.155806 38 H 6.851479 5.050260 4.634624 2.667530 3.396653 39 H 6.157531 5.876048 4.619403 2.667716 3.397224 40 H 3.756310 4.032635 2.677027 4.580286 2.144395 41 H 4.847977 7.102672 6.268742 9.801499 6.920578 42 H 7.580111 9.971404 9.579874 13.921217 10.586378 43 H 6.474588 8.684630 8.601609 13.555098 9.809003 44 H 3.044626 4.662561 4.599609 9.535428 5.744028 45 H 2.631745 3.929829 3.455187 7.854342 4.314522 46 H 2.745164 4.782416 4.140501 8.473145 5.014424 47 H 2.699092 4.526506 4.395805 9.382216 5.560870 48 H 3.427876 5.713619 5.374983 10.150569 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015543 9.053889 8.999616 7.885100 6.674496 27 C 8.706680 9.619023 9.369452 8.139125 7.046834 28 C 10.083666 11.000508 10.733002 9.484332 8.412926 29 C 10.820411 11.834006 11.694284 10.505171 9.356471 30 C 10.279626 11.387077 11.407702 10.316560 9.085721 31 C 8.923636 10.050474 10.126516 9.085013 7.826032 32 H 8.965809 9.529486 9.243795 8.345750 7.704937 33 H 8.978219 10.028555 10.214747 9.380402 8.252649 34 H 5.149298 6.027670 5.844187 4.703430 3.517943 35 H 6.802466 8.064201 8.377844 7.511499 6.139668 36 H 2.909846 4.235144 5.267313 5.289039 4.294299 37 H 1.080593 2.125986 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286467 9.087149 8.705445 7.418700 6.423833 42 H 11.894972 12.899906 12.734420 11.525899 10.396913 43 H 10.990492 12.148155 12.253547 11.212366 9.951692 44 H 6.707962 7.877704 8.206661 7.445537 6.197706 45 H 5.310463 6.355986 6.568132 5.796692 4.630920 46 H 6.362759 7.338489 7.212650 6.061741 4.842034 47 H 6.749227 7.894676 8.044734 7.085121 5.784543 48 H 7.780714 8.868344 8.852767 7.736745 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138751 5.137767 5.713048 6.259828 6.255390 33 H 3.393773 4.307314 4.736943 4.448331 3.557875 34 H 3.181748 3.591562 4.973217 5.854985 5.614912 35 H 2.709669 3.938215 4.876677 4.949812 4.038893 36 H 7.234994 8.256612 9.528870 9.938510 9.113509 37 H 8.326242 9.154262 10.513618 11.135748 10.472764 38 H 10.034511 10.646473 12.028867 12.830303 12.335235 39 H 8.101106 8.172873 9.469766 10.584744 10.536176 40 H 5.845689 6.097742 7.445948 8.444773 8.270233 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360040 3.611740 4.716631 5.485258 5.324346 47 H 3.995960 4.611084 5.522630 5.913004 5.448147 48 H 2.664148 3.038894 3.795305 4.214920 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388154 5.246160 0.000000 35 H 2.804243 7.004624 4.399273 3.488798 0.000000 36 H 7.763650 9.348700 8.016769 5.250617 5.199769 37 H 9.098688 9.414626 9.050787 5.696848 6.828816 38 H 10.984085 10.350802 10.832937 7.057678 8.936625 39 H 9.377386 8.350025 9.752880 4.963958 8.038071 40 H 7.067300 7.169690 7.724709 2.691080 5.585016 41 H 3.358320 5.064696 5.006588 3.154340 4.414027 42 H 3.376735 6.943425 5.222098 6.904326 5.947150 43 H 2.129379 6.934120 3.784991 6.532446 4.530452 44 H 2.971936 5.153366 2.541338 3.533710 2.451203 45 H 4.131001 4.682233 3.705232 2.395411 3.255551 46 H 4.353273 7.438485 6.391898 2.552965 3.054030 47 H 4.500954 8.579710 6.691632 3.837355 2.508588 48 H 3.199572 7.595337 5.774869 3.652647 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263638 0.000000 38 H 4.686210 2.449349 0.000000 39 H 6.304013 4.943497 4.291477 0.000000 40 H 4.768734 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844825 10.138297 7.348475 5.422745 42 H 10.993714 12.213752 13.900977 11.566759 9.466292 43 H 9.610307 11.099065 13.062634 11.485737 9.182450 44 H 5.522579 6.719442 8.685134 7.983142 5.777210 45 H 4.826455 5.503086 7.206569 6.318499 4.272255 46 H 5.800034 6.802183 8.358552 6.287331 3.970833 47 H 5.429678 6.936643 8.818348 7.499739 5.133067 48 H 6.718207 8.072419 9.857037 7.990530 5.625127 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436925 6.187926 4.651630 4.331890 47 H 4.720235 6.816447 6.074747 4.766734 4.906388 48 H 3.315825 5.104015 4.705296 4.427656 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 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 3134.6469549020 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071028809 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals 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-115073.chk" B after Tr= 0.000009 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000001 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1274. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1710 1592. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1274. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 A.U. after 2 cycles NFock= 2 Conv=0.86D-08 -V/T= 2.0076 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000077 0.000005798 0.000002243 2 9 0.000002955 0.000004267 0.000001967 3 9 -0.000002677 -0.000002450 -0.000001330 4 8 -0.000001073 -0.000001330 -0.000000649 5 7 0.000004814 -0.000001294 0.000000059 6 7 0.000004271 -0.000003626 -0.000000934 7 7 0.000007594 -0.000002955 -0.000000352 8 7 -0.000001518 0.000001241 0.000000338 9 7 -0.000003730 -0.000007398 -0.000003408 10 6 0.000006344 -0.000004722 -0.000001027 11 6 0.000006293 -0.000001276 0.000000607 12 6 0.000003241 0.000000696 0.000000595 13 6 0.000000234 0.000000894 0.000000262 14 6 -0.000001168 0.000003194 0.000001063 15 6 -0.000004010 0.000003449 0.000000834 16 6 -0.000000785 0.000003089 0.000001180 17 6 -0.000000281 0.000003982 0.000001489 18 6 -0.000001035 0.000001753 0.000000470 19 6 -0.000002902 -0.000006108 -0.000002375 20 6 -0.000001633 -0.000000261 -0.000000292 21 6 -0.000000870 0.000000053 -0.000000164 22 6 -0.000001525 -0.000001826 -0.000000857 23 6 -0.000002772 -0.000003927 -0.000001936 24 6 -0.000003426 -0.000004189 -0.000002213 25 6 -0.000002997 -0.000002391 -0.000001316 26 6 0.000000115 0.000000869 0.000000318 27 6 -0.000001340 -0.000000842 -0.000000371 28 6 -0.000001364 -0.000000757 -0.000000382 29 6 -0.000000081 0.000001063 0.000000313 30 6 0.000001312 0.000002744 0.000001320 31 6 0.000001484 0.000002568 0.000001266 32 1 0.000006620 -0.000006674 -0.000001791 33 1 0.000006841 0.000000923 0.000001150 34 1 -0.000001349 -0.000001203 -0.000000640 35 1 -0.000000153 0.000004698 0.000001803 36 1 0.000000119 0.000004844 0.000001887 37 1 0.000000181 0.000001573 0.000000630 38 1 -0.000000777 -0.000001711 -0.000000710 39 1 -0.000004404 -0.000005871 -0.000002795 40 1 -0.000003516 -0.000002528 -0.000001368 41 1 -0.000002290 -0.000002260 -0.000001173 42 1 -0.000000182 0.000001054 0.000000361 43 1 0.000002418 0.000004159 0.000001889 44 1 0.000004086 0.000002331 0.000001413 45 1 0.000003138 0.000000076 0.000000381 46 1 -0.000005044 0.000001746 0.000000085 47 1 -0.000005009 0.000005038 0.000001318 48 1 -0.000004226 0.000003493 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007594 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000335 RMS 0.000000048 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= -4.32D-11 DEPred=-3.21D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.93459696D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837616D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003365 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 -0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 -0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 -0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 -0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 -0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 -0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 -0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 -0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 -0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 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0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000034 0.000004 NO Predicted change in Energy=-1.559420D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902572 8.103217 6.706970 2 9 0 -1.697978 11.030844 3.033305 3 9 0 2.321160 9.169686 -0.074230 4 8 0 1.177313 8.315317 4.492348 5 7 0 1.079631 11.286677 4.980772 6 7 0 2.365430 11.070340 5.325526 7 7 0 2.158564 13.025067 4.211880 8 7 0 -0.480506 7.326293 6.511771 9 7 0 3.577034 4.014977 12.028582 10 6 0 2.968288 12.140107 4.844132 11 6 0 0.977244 12.448364 4.315563 12 6 0 0.046903 10.313808 5.240853 13 6 0 0.063482 9.133613 4.239506 14 6 0 -1.258126 8.319255 4.395880 15 6 0 -1.262488 7.089576 3.487097 16 6 0 -1.427895 7.895382 5.824324 17 6 0 -2.170513 7.374891 8.072302 18 6 0 -0.877198 7.027851 7.795478 19 6 0 2.820719 4.525128 11.313062 20 6 0 0.069102 6.385312 8.712488 21 6 0 -0.209344 6.270774 10.078600 22 6 0 0.686388 5.659860 10.934077 23 6 0 1.889802 5.153185 10.432551 24 6 0 2.181337 5.264785 9.070368 25 6 0 1.275680 5.875442 8.223204 26 6 0 0.192757 9.629655 2.811895 27 6 0 1.221342 9.171610 1.995016 28 6 0 1.317713 9.627942 0.693634 29 6 0 0.424069 10.533384 0.153379 30 6 0 -0.604301 11.000347 0.960174 31 6 0 -0.697945 10.542403 2.259036 32 1 0 4.028980 12.289467 4.960313 33 1 0 0.037480 12.824261 3.946782 34 1 0 0.991858 7.854075 5.328294 35 1 0 -2.085134 8.975070 4.125303 36 1 0 -2.727338 7.232273 8.982035 37 1 0 -1.127527 6.672598 10.482528 38 1 0 0.464530 5.577992 11.988022 39 1 0 3.110623 4.872213 8.683956 40 1 0 1.494856 5.956615 7.169156 41 1 0 1.937685 8.464733 2.381711 42 1 0 0.534560 10.864822 -0.868155 43 1 0 -1.328849 11.713559 0.596324 44 1 0 -0.907569 10.831522 5.209436 45 1 0 0.199123 9.921046 6.243298 46 1 0 -0.412063 6.452171 3.721674 47 1 0 -2.178014 6.518105 3.627610 48 1 0 -1.197651 7.387399 2.442123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849522 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647042 4.215471 4.784555 0.000000 5 N 5.382576 3.401939 5.619260 3.012819 0.000000 6 N 6.201940 4.665525 5.724666 3.113833 1.348680 7 N 7.487669 4.498765 5.767247 4.819052 2.185702 8 N 2.551101 5.225482 7.390727 2.793672 4.523564 9 N 9.328373 12.568340 13.214625 9.002578 10.430066 10 C 7.364350 5.126753 5.782081 4.237967 2.077026 11 C 6.296992 3.287911 5.641465 4.141661 1.342573 12 C 3.966815 2.903794 5.893332 2.414964 1.442444 13 C 3.993441 2.856073 4.868955 1.405047 2.493536 14 C 2.844647 3.066398 5.789335 2.437351 3.822669 15 C 3.752989 3.991137 5.463738 2.909570 5.033114 16 C 1.731165 4.206407 7.104379 2.955945 4.301180 17 C 1.711870 6.243459 9.474302 4.990833 5.951728 18 C 2.538386 6.275024 8.760665 4.097469 5.467115 19 C 8.171588 11.458505 12.308204 7.974237 9.425913 20 C 3.975442 7.546964 9.488462 4.771019 6.242616 21 C 4.688199 8.631946 10.857582 6.108124 7.266952 22 C 6.059624 9.846566 11.669369 6.984864 8.201070 23 C 6.749035 10.107813 11.256589 6.767033 8.246090 24 C 6.283985 9.205578 9.944419 5.592144 7.362183 25 C 4.971894 7.896573 8.988464 4.458918 6.311360 26 C 5.204103 2.363733 3.615437 2.349629 2.869895 27 C 6.352216 3.613478 2.343370 2.640425 3.661738 28 C 7.503053 4.066521 1.344068 4.021558 4.603002 29 C 7.740918 3.611721 2.347430 4.930907 4.929597 30 C 6.833819 2.344127 3.602726 4.781191 4.368388 31 C 5.531197 1.355778 4.055056 3.669359 3.334902 32 H 8.283835 6.172159 6.164114 4.913742 3.115231 33 H 6.208929 2.657555 5.894035 4.682674 2.125882 34 H 4.138769 4.753321 5.717092 0.972596 3.451266 35 H 2.844880 2.359779 6.090105 3.348664 4.011370 36 H 2.442370 7.132750 10.547836 6.047857 6.851374 37 H 4.410475 8.649315 11.383059 6.625185 7.512030 38 H 6.753046 10.704999 12.721841 8.011624 9.059194 39 H 7.106783 9.642678 9.787612 5.758666 7.680095 40 H 4.915169 7.283355 7.967009 3.581844 5.776763 41 H 6.501281 4.497505 2.583729 2.248395 3.931252 42 H 8.764865 4.498131 2.587613 5.970603 5.889397 43 H 7.269881 2.557583 4.499278 5.745250 5.020596 44 H 3.696796 2.323795 6.411202 3.345480 2.051443 45 H 3.624915 3.890335 6.706619 2.569250 2.057721 46 H 4.223811 4.805380 5.409647 2.567366 5.213725 47 H 3.538364 4.576948 6.401333 3.903326 5.931490 48 H 4.648448 3.724851 4.678740 3.271835 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688066 0.000000 9 N 9.806992 12.012270 7.606816 0.000000 10 C 1.318931 1.355931 6.152073 10.862994 0.000000 11 C 2.201372 1.318656 5.760554 11.720563 2.082946 12 C 2.440303 3.587314 3.289170 9.910114 3.468032 13 C 3.198330 4.419678 2.953899 9.960682 4.224036 14 C 4.643583 5.818272 2.463263 10.008183 5.715104 15 C 5.691053 6.889046 3.133079 10.287425 6.726728 16 C 4.971767 6.463462 1.301534 8.865646 6.189094 17 C 6.463428 8.097423 2.300813 7.744383 7.715934 18 C 5.740820 7.617390 1.376349 6.843739 7.045095 19 C 8.882436 11.095684 6.465060 1.159412 9.992834 20 C 6.220460 8.289009 2.455742 5.377784 7.515791 21 C 7.228901 9.254505 3.729600 4.819513 8.482103 22 C 7.971720 10.079757 4.867795 3.501346 9.180855 23 C 7.830750 10.036708 5.070826 2.586424 9.011695 24 C 6.911020 9.155731 4.228669 3.501574 8.108663 25 C 6.047401 8.245444 2.849238 4.820629 7.316357 26 C 3.621384 4.165715 4.409971 11.310405 4.258631 27 C 4.000801 4.543347 5.167452 11.524435 4.470040 28 C 4.963128 4.962413 6.510139 12.848773 5.124647 29 C 5.550523 5.068371 7.178638 13.908676 5.572950 30 C 5.280198 4.722976 6.658395 13.740037 5.398849 31 C 4.366503 4.258740 5.336329 12.503071 4.762000 32 H 2.094528 2.144695 6.882992 10.891826 1.077439 33 H 3.224364 2.146997 6.088935 12.467855 3.140531 34 H 3.497294 5.417264 1.961384 8.143443 4.744551 35 H 5.063419 5.866766 3.314895 10.914417 6.005934 36 H 7.350994 8.954490 3.340553 7.705683 8.581913 37 H 7.624668 9.511745 4.075888 5.620154 8.857814 38 H 8.841276 10.899407 5.825716 3.483152 10.018249 39 H 7.088804 9.347455 4.861801 3.484095 8.221119 40 H 5.505184 7.690839 2.492033 5.632002 6.768479 41 H 3.954516 4.918837 4.919461 10.749415 4.542471 42 H 6.461888 5.754198 8.247112 14.916529 6.338738 43 H 6.035460 5.191758 7.413522 14.629846 6.057326 44 H 3.283753 3.899735 3.763654 10.633800 4.107080 45 H 2.618410 4.195357 2.695684 8.930926 3.814469 46 H 5.622659 7.074701 2.924622 9.531922 6.711133 47 H 6.651965 7.841418 3.442831 10.486303 7.718242 48 H 5.879933 6.795552 4.132804 11.228136 6.761134 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439233 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503811 1.499647 2.477763 17 C 7.054190 4.644489 4.772229 3.903890 4.682950 18 C 6.703039 4.263518 4.238402 3.656515 4.326015 19 C 10.730380 8.835983 8.881199 8.881429 9.192100 20 C 7.544420 5.242692 5.249834 4.912716 5.438182 21 C 8.531307 6.309959 6.508863 6.131030 6.725136 22 C 9.485415 7.381122 7.567843 7.321307 7.829413 23 C 9.563992 7.548644 7.585055 7.508319 7.869299 24 C 8.698380 6.686825 6.541435 6.558242 6.809017 25 C 7.652583 5.486657 5.287244 5.200077 5.508822 26 C 3.289614 2.527682 1.516853 2.516190 3.004269 27 C 4.022641 3.635847 2.525830 3.555055 3.567993 28 C 4.603159 4.771014 3.793503 4.696193 4.572108 29 C 4.614860 5.106159 4.334260 5.072569 5.081137 30 C 3.982044 4.384018 3.832055 4.406792 4.702412 31 C 3.266229 3.081930 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118999 6.635861 7.563653 33 H 1.077243 2.824372 3.702330 4.709072 5.898121 34 H 4.704608 2.636451 1.919521 2.479560 3.009409 35 H 4.634450 2.753589 2.157482 1.089609 2.153866 36 H 7.918807 5.584686 5.821972 4.936896 5.688629 37 H 8.707525 6.489442 6.815455 6.306808 7.009148 38 H 10.311717 8.253887 8.534798 8.253647 8.805294 39 H 9.001790 7.131080 6.870061 7.025359 7.144798 40 H 7.110114 4.979965 4.552471 4.566403 4.737521 41 H 4.531176 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153162 5.413612 6.115856 6.037390 43 H 4.437425 5.042187 4.676268 5.095383 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157228 2.846447 4.213095 46 H 6.183624 4.175020 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236233 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015044 2.496365 3.708430 1.398897 22 C 5.964673 4.392376 3.763907 2.446756 2.417184 23 C 6.305752 5.195470 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709140 1.398283 26 C 3.835224 6.192002 5.722787 10.258276 6.734838 27 C 4.828127 7.187927 6.530309 10.534410 7.363120 28 C 6.071582 8.466919 7.874916 11.877289 8.739319 29 C 6.522916 8.911637 8.507863 12.898899 9.517922 30 C 5.829157 8.135067 7.910536 12.682331 9.047120 31 C 4.500092 6.782010 6.560214 11.426460 7.714714 32 H 7.059177 8.501250 7.732615 10.104567 8.038563 33 H 5.474152 7.182673 7.017654 11.440459 8.010806 34 H 2.470416 4.214237 3.203594 7.088305 3.802829 35 H 2.117631 4.259891 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718497 2.721968 4.570564 2.155806 38 H 6.851477 5.050263 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032630 2.677025 4.580287 2.144395 41 H 4.847976 7.102667 6.268738 9.801493 6.920573 42 H 7.580110 9.971400 9.579872 13.921217 10.586377 43 H 6.474586 8.684624 8.601609 13.555107 9.809006 44 H 3.044626 4.662546 4.599614 9.535459 5.744044 45 H 2.631737 3.929801 3.455185 7.854374 4.314535 46 H 2.745160 4.782418 4.140488 8.473107 5.014400 47 H 2.699096 4.526525 4.395803 9.382188 5.560858 48 H 3.427877 5.713627 5.374977 10.150539 6.475053 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404167 1.382319 0.000000 26 C 8.015533 9.053882 8.999619 7.885114 6.674511 27 C 8.706666 9.619011 9.369449 8.139133 7.046843 28 C 10.083653 11.000496 10.732998 9.484338 8.412933 29 C 10.820400 11.833997 11.694284 10.505180 9.356481 30 C 10.279618 11.387072 11.407707 10.316574 9.085735 31 C 8.923628 10.050470 10.126523 9.085030 7.826048 32 H 8.965763 9.529452 9.243808 8.345807 7.704988 33 H 8.978213 10.028559 10.214778 9.380454 8.252697 34 H 5.149284 6.027660 5.844189 4.703445 3.517960 35 H 6.802466 8.064202 8.377845 7.511502 6.139670 36 H 2.909850 4.235147 5.267312 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152057 3.399739 3.862680 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286452 9.087134 8.705439 7.418704 6.423840 42 H 11.894961 12.899897 12.734419 11.525906 10.396921 43 H 10.990485 12.148151 12.253554 11.212382 9.951707 44 H 6.707958 7.877709 8.206688 7.445582 6.197750 45 H 5.310449 6.355984 6.568160 5.796745 4.630973 46 H 6.362743 7.338467 7.212615 6.061695 4.841989 47 H 6.749230 7.894671 8.044709 7.085081 5.784505 48 H 7.780705 8.868329 8.852740 7.736710 6.467169 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138765 5.137786 5.713075 6.259858 6.255416 33 H 3.393757 4.307293 4.736921 4.448311 3.557860 34 H 3.181747 3.591561 4.973215 5.854983 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234986 8.256606 9.528865 9.938505 9.113502 37 H 8.326221 9.154240 10.513597 11.135728 10.472746 38 H 10.034497 10.646456 12.028849 12.830289 12.335224 39 H 8.101130 8.172890 9.469780 10.584761 10.536199 40 H 5.845717 6.097764 7.445966 8.444792 8.270257 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396525 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668856 6.124759 5.451769 46 H 3.360046 3.611746 4.716638 5.485266 5.324354 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717775 0.000000 33 H 2.931930 4.152748 0.000000 34 H 4.416209 5.388156 5.246157 0.000000 35 H 2.804243 7.004631 4.399276 3.488796 0.000000 36 H 7.763641 9.348652 8.016753 5.250608 5.199771 37 H 9.098669 9.414544 9.050756 5.696825 6.828814 38 H 10.984075 10.350744 10.832927 7.057662 8.936625 39 H 9.377412 8.350123 9.752953 4.963983 8.038075 40 H 7.067327 7.169782 7.724778 2.691120 5.585019 41 H 3.358320 5.064710 5.006567 3.154338 4.414027 42 H 3.376736 6.943458 5.222079 6.904325 5.947149 43 H 2.129379 6.934147 3.784981 6.532446 4.530450 44 H 2.971935 5.153366 2.541342 3.533715 2.451207 45 H 4.131001 4.682229 3.705236 2.395419 3.255550 46 H 4.353279 7.438488 6.391892 2.552951 3.054030 47 H 4.500953 8.579713 6.691628 3.837347 2.508586 48 H 3.199575 7.595342 5.774860 3.652632 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263650 0.000000 38 H 4.686216 2.449350 0.000000 39 H 6.304008 4.943497 4.291478 0.000000 40 H 4.768727 4.285786 4.942307 2.466020 0.000000 41 H 8.175921 8.844802 10.138277 7.348488 5.422765 42 H 10.993709 12.213733 13.900962 11.566775 9.466310 43 H 9.610299 11.099047 13.062625 11.485762 9.182474 44 H 5.522559 6.719415 8.685129 7.983202 5.777271 45 H 4.826423 5.503043 7.206553 6.318572 4.272334 46 H 5.800039 6.802178 8.358535 6.287275 3.970774 47 H 5.429702 6.936663 8.818352 7.499685 5.133010 48 H 6.718218 8.072421 9.857027 7.990486 5.625084 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715535 0.000000 45 H 4.478315 7.181643 6.118507 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651631 4.331885 47 H 4.720233 6.816444 6.074744 4.766736 4.906385 48 H 3.315815 5.104015 4.705300 4.427658 4.776953 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469010374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070490165 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000009 0.000015 -0.000016 Rot= 1.000000 -0.000001 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 638. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 638. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2549 453. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000022 0.000005694 0.000002198 2 9 0.000002822 0.000004313 0.000002071 3 9 -0.000002822 -0.000002393 -0.000001191 4 8 -0.000001000 -0.000001329 -0.000000671 5 7 0.000004822 -0.000001171 0.000000192 6 7 0.000004925 -0.000003832 -0.000000922 7 7 0.000007274 -0.000003110 -0.000000177 8 7 -0.000001477 0.000001258 0.000000420 9 7 -0.000003589 -0.000007477 -0.000003272 10 6 0.000006112 -0.000004789 -0.000001022 11 6 0.000006421 -0.000000707 0.000000147 12 6 0.000003056 0.000000511 0.000000653 13 6 0.000000209 0.000000658 0.000000426 14 6 -0.000001097 0.000003249 0.000001068 15 6 -0.000004044 0.000003308 0.000000796 16 6 -0.000000845 0.000003130 0.000001139 17 6 -0.000000177 0.000003964 0.000001512 18 6 -0.000001047 0.000001748 0.000000486 19 6 -0.000003315 -0.000005840 -0.000002763 20 6 -0.000001646 -0.000000227 -0.000000344 21 6 -0.000000847 -0.000000056 -0.000000152 22 6 -0.000001393 -0.000001897 -0.000000877 23 6 -0.000002637 -0.000003994 -0.000001886 24 6 -0.000003426 -0.000004209 -0.000002010 25 6 -0.000002972 -0.000002325 -0.000001214 26 6 0.000000215 0.000000822 0.000000445 27 6 -0.000001135 -0.000000894 -0.000000661 28 6 -0.000001407 -0.000000672 -0.000000527 29 6 -0.000000027 0.000000955 0.000000485 30 6 0.000001470 0.000002731 0.000001071 31 6 0.000001330 0.000002773 0.000001090 32 1 0.000006562 -0.000006722 -0.000001781 33 1 0.000006871 0.000000882 0.000001191 34 1 -0.000001321 -0.000001215 -0.000000571 35 1 -0.000000160 0.000004790 0.000001817 36 1 0.000000106 0.000004870 0.000001879 37 1 0.000000148 0.000001535 0.000000632 38 1 -0.000000793 -0.000001725 -0.000000770 39 1 -0.000004445 -0.000005818 -0.000002785 40 1 -0.000003498 -0.000002511 -0.000001403 41 1 -0.000002305 -0.000002280 -0.000001136 42 1 -0.000000199 0.000001048 0.000000432 43 1 0.000002430 0.000004156 0.000001918 44 1 0.000004026 0.000002359 0.000001390 45 1 0.000003126 0.000000066 0.000000441 46 1 -0.000005070 0.000001785 0.000000068 47 1 -0.000005003 0.000005060 0.000001344 48 1 -0.000004250 0.000003527 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007477 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000227 RMS 0.000000052 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= 0.00D+00 DEPred=-1.56D-11 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.00D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-4.51083932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004024 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 -0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000235 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-2.128064D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706958 2 9 0 -1.697964 11.030862 3.033324 3 9 0 2.321136 9.169677 -0.074244 4 8 0 1.177307 8.315296 4.492335 5 7 0 1.079655 11.286660 4.980767 6 7 0 2.365460 11.070305 5.325490 7 7 0 2.158587 13.025051 4.211877 8 7 0 -0.480507 7.326301 6.511775 9 7 0 3.577046 4.015030 12.028605 10 6 0 2.968316 12.140074 4.844099 11 6 0 0.977264 12.448357 4.315576 12 6 0 0.046923 10.313797 5.240857 13 6 0 0.063483 9.133605 4.239504 14 6 0 -1.258132 8.319261 4.395882 15 6 0 -1.262513 7.089588 3.487091 16 6 0 -1.427899 7.895379 5.824323 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877205 7.027840 7.795475 19 6 0 2.820727 4.525170 11.313081 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209376 6.270725 10.078592 22 6 0 0.686359 5.659825 10.934074 23 6 0 1.889806 5.153212 10.432564 24 6 0 2.181369 5.264861 9.070391 25 6 0 1.275707 5.875504 8.223221 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221330 9.171602 1.995008 28 6 0 1.317699 9.627941 0.693628 29 6 0 0.424062 10.533395 0.153383 30 6 0 -0.604299 11.000365 0.960187 31 6 0 -0.697941 10.542415 2.259046 32 1 0 4.029013 12.289421 4.960259 33 1 0 0.037497 12.824268 3.946821 34 1 0 0.991856 7.854060 5.328286 35 1 0 -2.085135 8.975086 4.125314 36 1 0 -2.727361 7.232220 8.982016 37 1 0 -1.127587 6.672499 10.482510 38 1 0 0.464478 5.577918 11.988011 39 1 0 3.110681 4.872337 8.683991 40 1 0 1.494907 5.956714 7.169181 41 1 0 1.937668 8.464714 2.381695 42 1 0 0.534551 10.864837 -0.868149 43 1 0 -1.328841 11.713587 0.596345 44 1 0 -0.907546 10.831518 5.209451 45 1 0 0.199150 9.921029 6.243299 46 1 0 -0.412093 6.452173 3.721656 47 1 0 -2.178043 6.518124 3.627608 48 1 0 -1.197683 7.387417 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382616 3.401931 5.619255 3.012823 0.000000 6 N 6.201986 4.665511 5.724638 3.113828 1.348680 7 N 7.487708 4.498752 5.767249 4.819063 2.185702 8 N 2.551101 5.225475 7.390730 2.793670 4.523553 9 N 9.328374 12.568322 13.214638 9.002577 10.430033 10 C 7.364394 5.126737 5.782059 4.237969 2.077026 11 C 6.297027 3.287904 5.641476 4.141673 1.342573 12 C 3.966851 2.903793 5.893331 2.414965 1.442444 13 C 3.993456 2.856073 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752967 3.991136 5.463737 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474306 4.990843 5.951760 18 C 2.538386 6.275023 8.760670 4.097474 5.467123 19 C 8.171589 11.458489 12.308217 7.974237 9.425883 20 C 3.975442 7.546957 9.488470 4.771023 6.242610 21 C 4.688198 8.631952 10.857601 6.108144 7.266981 22 C 6.059623 9.846567 11.669389 6.984880 8.201086 23 C 6.749036 10.107799 11.256601 6.767034 8.246066 24 C 6.283987 9.205551 9.944420 5.592127 7.362123 25 C 4.971896 7.896548 8.988461 4.458899 6.311304 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613479 2.343369 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602996 29 C 7.740924 3.611721 2.347430 4.930907 4.929589 30 C 6.833828 2.344127 3.602726 4.781191 4.368378 31 C 5.531209 1.355778 4.055056 3.669359 3.334893 32 H 8.283882 6.172140 6.164079 4.913741 3.115231 33 H 6.208957 2.657557 5.894065 4.682690 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090105 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047869 6.851412 37 H 4.410473 8.649337 11.383086 6.625217 7.512095 38 H 6.753044 10.705007 12.721868 8.011649 9.059230 39 H 7.106786 9.642641 9.787604 5.758635 7.680004 40 H 4.915174 7.283318 7.966995 3.581799 5.776670 41 H 6.501285 4.497506 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587612 5.970602 5.889388 43 H 7.269892 2.557584 4.499277 5.745250 5.020585 44 H 3.696831 2.323796 6.411204 3.345480 2.051443 45 H 3.624962 3.890336 6.706617 2.569250 2.057723 46 H 4.223792 4.805377 5.409642 2.567364 5.213725 47 H 3.538327 4.576948 6.401333 3.903326 5.931490 48 H 4.648427 3.724848 4.678742 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688057 0.000000 9 N 9.806967 12.012233 7.606818 0.000000 10 C 1.318931 1.355931 6.152068 10.862965 0.000000 11 C 2.201372 1.318656 5.760542 11.720524 2.082946 12 C 2.440303 3.587315 3.289156 9.910084 3.468032 13 C 3.198323 4.419681 2.953894 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691046 6.889047 3.133095 10.287454 6.726723 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463472 8.097455 2.300813 7.744384 7.715976 18 C 5.740838 7.617398 1.376349 6.843739 7.045111 19 C 8.882416 11.095652 6.465062 1.159412 9.992811 20 C 6.220466 8.289005 2.455742 5.377784 7.515796 21 C 7.228950 9.254540 3.729603 4.819513 8.482152 22 C 7.971756 10.079779 4.867797 3.501346 9.180891 23 C 7.830737 10.036684 5.070827 2.586424 9.011679 24 C 6.910959 9.155666 4.228669 3.501574 8.108599 25 C 6.047344 8.245386 2.849237 4.820629 7.316299 26 C 3.621364 4.165714 4.409969 11.310401 4.258616 27 C 4.000777 4.543350 5.167453 11.524440 4.470024 28 C 4.963100 4.962412 6.510140 12.848779 5.124623 29 C 5.550494 5.068363 7.178638 13.908677 5.572923 30 C 5.280173 4.722963 6.658393 13.740030 5.398823 31 C 4.366482 4.258730 5.336325 12.503062 4.761980 32 H 2.094528 2.144695 6.882989 10.891802 1.077439 33 H 3.224365 2.146997 6.088921 12.467812 3.140531 34 H 3.497288 5.417267 1.961385 8.143441 4.744549 35 H 5.063413 5.866761 3.314893 10.914415 6.005928 36 H 7.351048 8.954530 3.340553 7.705684 8.581966 37 H 7.624758 9.511819 4.075893 5.620153 8.857905 38 H 8.841337 10.899452 5.825719 3.483152 10.018312 39 H 7.088701 9.347354 4.861799 3.484095 8.221012 40 H 5.505077 7.690742 2.492030 5.632002 6.768374 41 H 3.954496 4.918846 4.919464 10.749425 4.542460 42 H 6.461858 5.754189 8.247112 14.916531 6.338709 43 H 6.035435 5.191741 7.413519 14.629836 6.057299 44 H 3.283755 3.899733 3.763635 10.633764 4.107080 45 H 2.618416 4.195357 2.695668 8.930889 3.814473 46 H 5.622652 7.074704 2.924644 9.531962 6.711129 47 H 6.651960 7.841418 3.442847 10.486338 7.718238 48 H 5.879922 6.795552 4.132817 11.228168 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054215 4.644513 4.772239 3.903889 4.682940 18 C 6.703041 4.263520 4.238404 3.656516 4.326021 19 C 10.730346 8.835955 8.881191 8.881434 9.192128 20 C 7.544410 5.242682 5.249832 4.912718 5.438197 21 C 8.531330 6.309976 6.508877 6.131034 6.725141 22 C 9.485426 7.381128 7.567852 7.321312 7.829424 23 C 9.563964 7.548621 7.585049 7.508323 7.869324 24 C 8.698319 6.686774 6.541414 6.558244 6.809053 25 C 7.652526 5.486607 5.287222 5.200079 5.508856 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022652 3.635846 2.525830 3.555054 3.567993 28 C 4.603168 4.771013 3.793503 4.696193 4.572107 29 C 4.614863 5.106157 4.334260 5.072569 5.081136 30 C 3.982042 4.384016 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702342 4.709076 5.898130 34 H 4.704610 2.636446 1.919520 2.479564 3.009419 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918838 5.584715 5.821984 4.936894 5.688615 37 H 8.707583 6.489488 6.815483 6.306815 7.009141 38 H 10.311748 8.253908 8.534815 8.253652 8.805299 39 H 9.001699 7.131007 6.870027 7.025360 7.144844 40 H 7.110024 4.979886 4.552430 4.566404 4.737569 41 H 4.531190 3.894718 2.722396 3.780376 3.654317 42 H 5.438248 6.153160 5.413612 6.115856 6.037389 43 H 4.437419 5.042185 4.676268 5.095383 5.453639 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427012 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722789 10.258272 6.734839 27 C 4.828128 7.187933 6.530313 10.534415 7.363125 28 C 6.071583 8.466924 7.874920 11.877295 8.739324 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910537 12.682325 9.047119 31 C 4.500094 6.782018 6.560215 11.426452 7.714712 32 H 7.059186 8.501297 7.732636 10.104549 8.038573 33 H 5.474153 7.182688 7.017649 11.440419 8.010789 34 H 2.470420 4.214248 3.203600 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207425 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579875 13.921219 10.586379 43 H 6.474588 8.684630 8.601609 13.555098 9.809003 44 H 3.044626 4.662564 4.599609 9.535425 5.744027 45 H 2.631747 3.929835 3.455190 7.854340 4.314523 46 H 2.745162 4.782411 4.140498 8.473145 5.014422 47 H 2.699093 4.526504 4.395806 9.382220 5.560872 48 H 3.427876 5.713617 5.374982 10.150569 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999617 7.885098 6.674495 27 C 8.706684 9.619027 9.369454 8.139125 7.046834 28 C 10.083670 11.000512 10.733004 9.484332 8.412926 29 C 10.820414 11.834009 11.694286 10.505171 9.356470 30 C 10.279629 11.387080 11.407703 10.316558 9.085719 31 C 8.923639 10.050477 10.126516 9.085011 7.826029 32 H 8.965823 9.529499 9.243799 8.345743 7.704931 33 H 8.978223 10.028558 10.214745 9.380395 8.252642 34 H 5.149302 6.027674 5.844189 4.703429 3.517941 35 H 6.802467 8.064202 8.377844 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289040 4.294299 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705449 7.418701 6.423834 42 H 11.894975 12.899910 12.734422 11.525898 10.396912 43 H 10.990494 12.148157 12.253547 11.212364 9.951690 44 H 6.707965 7.877706 8.206658 7.445530 6.197700 45 H 5.310469 6.355990 6.568130 5.796684 4.630912 46 H 6.362755 7.338486 7.212650 6.061743 4.842035 47 H 6.749225 7.894676 8.044738 7.085128 5.784550 48 H 7.780712 8.868342 8.852767 7.736746 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138746 5.137762 5.713041 6.259820 6.255383 33 H 3.393777 4.307320 4.736949 4.448337 3.557879 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234995 8.256613 9.528871 9.938510 9.113510 37 H 8.326247 9.154268 10.513623 11.135753 10.472769 38 H 10.034515 10.646479 12.028872 12.830308 12.335239 39 H 8.101102 8.172871 9.469765 10.584742 10.536173 40 H 5.845684 6.097739 7.445945 8.444770 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124757 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995959 4.611081 5.522628 5.913002 5.448146 48 H 2.664147 3.038890 3.795302 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717750 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416209 5.388153 5.246162 0.000000 35 H 2.804244 7.004624 4.399276 3.488799 0.000000 36 H 7.763651 9.348712 8.016772 5.250620 5.199769 37 H 9.098693 9.414648 9.050797 5.696854 6.828818 38 H 10.984089 10.350821 10.832943 7.057683 8.936626 39 H 9.377382 8.350009 9.752868 4.963954 8.038071 40 H 7.067295 7.169673 7.724698 2.691074 5.585016 41 H 3.358320 5.064691 5.006594 3.154340 4.414027 42 H 3.376735 6.943417 5.222104 6.904326 5.947149 43 H 2.129379 6.934113 3.784994 6.532446 4.530452 44 H 2.971936 5.153367 2.541337 3.533710 2.451205 45 H 4.131001 4.682234 3.705232 2.395411 3.255554 46 H 4.353276 7.438482 6.391903 2.552962 3.054030 47 H 4.500954 8.579707 6.691634 3.837355 2.508586 48 H 3.199574 7.595330 5.774872 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844831 10.138304 7.348474 5.422742 42 H 10.993714 12.213757 13.900981 11.566758 9.466290 43 H 9.610307 11.099069 13.062637 11.485733 9.182446 44 H 5.522583 6.719450 8.685139 7.983132 5.777199 45 H 4.826462 5.503098 7.206576 6.318487 4.272240 46 H 5.800029 6.802177 8.358548 6.287335 3.970838 47 H 5.429675 6.936639 8.818347 7.499748 5.133078 48 H 6.718204 8.072417 9.857035 7.990532 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436928 6.187929 4.651630 4.331889 47 H 4.720233 6.816445 6.074746 4.766734 4.906389 48 H 3.315818 5.104014 4.705298 4.427656 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6469170174 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070649955 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000004 -0.000017 0.000019 Rot= 1.000000 0.000001 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1347. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2810 1483. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000164 0.000005688 0.000002213 2 9 0.000002941 0.000004298 0.000001983 3 9 -0.000002710 -0.000002430 -0.000001305 4 8 -0.000001148 -0.000001343 -0.000000604 5 7 0.000004598 -0.000001385 -0.000000029 6 7 0.000004475 -0.000003621 -0.000000744 7 7 0.000007458 -0.000003126 -0.000000393 8 7 -0.000001462 0.000001292 0.000000272 9 7 -0.000003657 -0.000007460 -0.000003333 10 6 0.000006267 -0.000004638 -0.000001137 11 6 0.000006535 -0.000000926 0.000000647 12 6 0.000003166 0.000000565 0.000000571 13 6 0.000000308 0.000000897 0.000000297 14 6 -0.000001127 0.000003126 0.000001093 15 6 -0.000004013 0.000003399 0.000000815 16 6 -0.000000939 0.000003190 0.000001052 17 6 -0.000000260 0.000004064 0.000001584 18 6 -0.000001152 0.000001656 0.000000524 19 6 -0.000003176 -0.000005908 -0.000002644 20 6 -0.000001636 -0.000000243 -0.000000251 21 6 -0.000000852 -0.000000036 -0.000000115 22 6 -0.000001382 -0.000001861 -0.000000895 23 6 -0.000002716 -0.000003972 -0.000001837 24 6 -0.000003453 -0.000004228 -0.000002087 25 6 -0.000002894 -0.000002380 -0.000001265 26 6 0.000000107 0.000000879 0.000000269 27 6 -0.000001363 -0.000000824 -0.000000379 28 6 -0.000001321 -0.000000779 -0.000000442 29 6 -0.000000094 0.000001068 0.000000354 30 6 0.000001307 0.000002743 0.000001321 31 6 0.000001543 0.000002490 0.000001217 32 1 0.000006594 -0.000006692 -0.000001776 33 1 0.000006852 0.000000866 0.000001182 34 1 -0.000001338 -0.000001149 -0.000000672 35 1 -0.000000095 0.000004741 0.000001829 36 1 0.000000134 0.000004840 0.000001892 37 1 0.000000163 0.000001594 0.000000620 38 1 -0.000000778 -0.000001701 -0.000000761 39 1 -0.000004436 -0.000005857 -0.000002793 40 1 -0.000003527 -0.000002533 -0.000001407 41 1 -0.000002296 -0.000002254 -0.000001155 42 1 -0.000000174 0.000001060 0.000000355 43 1 0.000002412 0.000004170 0.000001891 44 1 0.000004145 0.000002334 0.000001417 45 1 0.000003147 0.000000081 0.000000389 46 1 -0.000005075 0.000001769 0.000000057 47 1 -0.000005011 0.000005042 0.000001336 48 1 -0.000004232 0.000003492 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007460 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000162 RMS 0.000000036 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 1.23D-11 DEPred=-2.13D-11 R=-5.77D-01 Trust test=-5.77D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-2.46461457D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002911 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 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 0.000029 0.000004 NO Predicted change in Energy=-1.143038D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103206 6.706967 2 9 0 -1.697974 11.030850 3.033311 3 9 0 2.321152 9.169683 -0.074234 4 8 0 1.177311 8.315311 4.492345 5 7 0 1.079638 11.286673 4.980770 6 7 0 2.365439 11.070331 5.325516 7 7 0 2.158570 13.025063 4.211878 8 7 0 -0.480506 7.326295 6.511772 9 7 0 3.577037 4.014991 12.028589 10 6 0 2.968295 12.140099 4.844123 11 6 0 0.977249 12.448362 4.315566 12 6 0 0.046909 10.313805 5.240854 13 6 0 0.063483 9.133611 4.239505 14 6 0 -1.258127 8.319257 4.395880 15 6 0 -1.262494 7.089580 3.487095 16 6 0 -1.427896 7.895381 5.824324 17 6 0 -2.170518 7.374880 8.072299 18 6 0 -0.877200 7.027848 7.795478 19 6 0 2.820720 4.525139 11.313068 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209353 6.270760 10.078598 22 6 0 0.686379 5.659850 10.934076 23 6 0 1.889802 5.153193 10.432555 24 6 0 2.181346 5.264806 9.070375 25 6 0 1.275687 5.875459 8.223209 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221338 9.171608 1.995013 28 6 0 1.317709 9.627942 0.693632 29 6 0 0.424067 10.533387 0.153380 30 6 0 -0.604301 11.000352 0.960178 31 6 0 -0.697944 10.542407 2.259039 32 1 0 4.028989 12.289456 4.960297 33 1 0 0.037485 12.824262 3.946792 34 1 0 0.991858 7.854071 5.328292 35 1 0 -2.085134 8.975075 4.125306 36 1 0 -2.727344 7.232258 8.982030 37 1 0 -1.127544 6.672570 10.482523 38 1 0 0.464515 5.577971 11.988019 39 1 0 3.110639 4.872247 8.683967 40 1 0 1.494870 5.956643 7.169163 41 1 0 1.937680 8.464727 2.381706 42 1 0 0.534557 10.864826 -0.868153 43 1 0 -1.328847 11.713567 0.596330 44 1 0 -0.907562 10.831521 5.209441 45 1 0 0.199132 9.921041 6.243299 46 1 0 -0.412072 6.452172 3.721670 47 1 0 -2.178022 6.518111 3.627609 48 1 0 -1.197659 7.387404 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849527 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647045 4.215471 4.784555 0.000000 5 N 5.382587 3.401936 5.619259 3.012821 0.000000 6 N 6.201953 4.665521 5.724660 3.113833 1.348680 7 N 7.487680 4.498760 5.767248 4.819055 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523561 9 N 9.328373 12.568335 13.214629 9.002578 10.430058 10 C 7.364363 5.126748 5.782076 4.237968 2.077026 11 C 6.297002 3.287908 5.641468 4.141665 1.342573 12 C 3.966825 2.903794 5.893333 2.414965 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822669 15 C 3.752983 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301182 17 C 1.711870 6.243462 9.474303 4.990836 5.951738 18 C 2.538386 6.275024 8.760667 4.097470 5.467118 19 C 8.171588 11.458501 12.308209 7.974237 9.425906 20 C 3.975442 7.546962 9.488464 4.771021 6.242615 21 C 4.688198 8.631947 10.857588 6.108130 7.266961 22 C 6.059624 9.846566 11.669375 6.984869 8.201075 23 C 6.749035 10.107809 11.256593 6.767033 8.246084 24 C 6.283986 9.205571 9.944420 5.592140 7.362167 25 C 4.971895 7.896566 8.988464 4.458913 6.311345 26 C 5.204106 2.363733 3.615437 2.349629 2.869893 27 C 6.352217 3.613478 2.343370 2.640425 3.661738 28 C 7.503054 4.066521 1.344068 4.021558 4.603001 29 C 7.740920 3.611721 2.347430 4.930908 4.929595 30 C 6.833821 2.344127 3.602726 4.781191 4.368385 31 C 5.531200 1.355778 4.055056 3.669359 3.334899 32 H 8.283848 6.172153 6.164105 4.913743 3.115231 33 H 6.208937 2.657554 5.894042 4.682678 2.125882 34 H 4.138772 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442370 7.132753 10.547837 6.047860 6.851385 37 H 4.410474 8.649321 11.383067 6.625194 7.512049 38 H 6.753046 10.705001 12.721849 8.011632 9.059204 39 H 7.106784 9.642668 9.787611 5.758658 7.680070 40 H 4.915170 7.283345 7.967006 3.581832 5.776738 41 H 6.501282 4.497505 2.583729 2.248395 3.931253 42 H 8.764866 4.498131 2.587613 5.970603 5.889395 43 H 7.269884 2.557583 4.499277 5.745250 5.020593 44 H 3.696805 2.323796 6.411203 3.345480 2.051443 45 H 3.624929 3.890335 6.706619 2.569249 2.057722 46 H 4.223805 4.805380 5.409646 2.567366 5.213725 47 H 3.538354 4.576947 6.401332 3.903327 5.931490 48 H 4.648443 3.724851 4.678739 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688064 0.000000 9 N 9.806987 12.012262 7.606817 0.000000 10 C 1.318931 1.355931 6.152073 10.862988 0.000000 11 C 2.201372 1.318656 5.760551 11.720554 2.082946 12 C 2.440303 3.587315 3.289166 9.910106 3.468032 13 C 3.198329 4.419678 2.953898 9.960681 4.224035 14 C 4.643583 5.818272 2.463263 10.008184 5.715103 15 C 5.691052 6.889046 3.133083 10.287433 6.726727 16 C 4.971771 6.463463 1.301534 8.865646 6.189097 17 C 6.463441 8.097433 2.300813 7.744383 7.715947 18 C 5.740826 7.617393 1.376349 6.843739 7.045101 19 C 8.882432 11.095677 6.465061 1.159412 9.992830 20 C 6.220462 8.289009 2.455742 5.377784 7.515794 21 C 7.228915 9.254516 3.729601 4.819513 8.482118 22 C 7.971731 10.079765 4.867795 3.501346 9.180866 23 C 7.830748 10.036703 5.070826 2.586424 9.011692 24 C 6.911004 9.155714 4.228669 3.501574 8.108647 25 C 6.047386 8.245429 2.849238 4.820629 7.316343 26 C 3.621380 4.165714 4.409970 11.310404 4.258627 27 C 4.000796 4.543348 5.167453 11.524437 4.470036 28 C 4.963122 4.962412 6.510139 12.848775 5.124641 29 C 5.550516 5.068368 7.178638 13.908677 5.572943 30 C 5.280192 4.722971 6.658395 13.740036 5.398842 31 C 4.366498 4.258736 5.336328 12.503069 4.761995 32 H 2.094528 2.144695 6.882992 10.891822 1.077439 33 H 3.224364 2.146997 6.088931 12.467844 3.140531 34 H 3.497294 5.417265 1.961385 8.143443 4.744551 35 H 5.063418 5.866764 3.314894 10.914416 6.005932 36 H 7.351010 8.954502 3.340553 7.705683 8.581929 37 H 7.624693 9.511767 4.075890 5.620154 8.857840 38 H 8.841294 10.899421 5.825717 3.483151 10.018268 39 H 7.088777 9.347429 4.861800 3.484095 8.221091 40 H 5.505155 7.690813 2.492032 5.632002 6.768451 41 H 3.954512 4.918839 4.919462 10.749418 4.542468 42 H 6.461881 5.754195 8.247112 14.916531 6.338730 43 H 6.035453 5.191751 7.413521 14.629843 6.057318 44 H 3.283754 3.899734 3.763648 10.633790 4.107080 45 H 2.618411 4.195357 2.695680 8.930916 3.814470 46 H 5.622658 7.074702 2.924628 9.531933 6.711133 47 H 6.651964 7.841417 3.442836 10.486313 7.718241 48 H 5.879930 6.795551 4.132807 11.228145 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439234 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866802 3.896901 2.549980 1.529057 0.000000 16 C 5.365698 2.892103 2.503811 1.499648 2.477763 17 C 7.054197 4.644496 4.772232 3.903890 4.682947 18 C 6.703040 4.263519 4.238403 3.656515 4.326017 19 C 10.730372 8.835975 8.881197 8.881430 9.192108 20 C 7.544418 5.242689 5.249834 4.912716 5.438186 21 C 8.531314 6.309964 6.508867 6.131031 6.725138 22 C 9.485419 7.381124 7.567846 7.321308 7.829416 23 C 9.563985 7.548638 7.585054 7.508320 7.869306 24 C 8.698364 6.686811 6.541429 6.558243 6.809027 25 C 7.652568 5.486643 5.287238 5.200078 5.508832 26 C 3.289615 2.527682 1.516853 2.516190 3.004268 27 C 4.022644 3.635847 2.525830 3.555055 3.567993 28 C 4.603161 4.771014 3.793503 4.696193 4.572107 29 C 4.614860 5.106159 4.334260 5.072569 5.081137 30 C 3.982042 4.384018 3.832055 4.406791 4.702411 31 C 3.266228 3.081930 2.546905 3.134054 3.707945 32 H 3.123146 4.454084 5.118998 6.635860 7.563652 33 H 1.077243 2.824373 3.702332 4.709072 5.898123 34 H 4.704609 2.636450 1.919521 2.479561 3.009411 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918816 5.584694 5.821976 4.936895 5.688625 37 H 8.707542 6.489455 6.815463 6.306810 7.009146 38 H 10.311727 8.253893 8.534803 8.253648 8.805295 39 H 9.001766 7.131060 6.870052 7.025359 7.144811 40 H 7.110090 4.979943 4.552460 4.566403 4.737534 41 H 4.531180 3.894719 2.722396 3.780376 3.654317 42 H 5.438245 6.153162 5.413612 6.115855 6.037389 43 H 4.437423 5.042186 4.676268 5.095383 5.453640 44 H 2.639262 1.086292 2.183255 2.663878 4.134559 45 H 3.272457 1.087350 2.157229 2.846449 4.213097 46 H 6.183626 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818360 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192004 5.722788 10.258275 6.734838 27 C 4.828127 7.187929 6.530310 10.534412 7.363122 28 C 6.071582 8.466920 7.874917 11.877292 8.739321 29 C 6.522917 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135069 7.910536 12.682330 9.047120 31 C 4.500093 6.782013 6.560214 11.426458 7.714714 32 H 7.059180 8.501264 7.732622 10.104564 8.038567 33 H 5.474152 7.182677 7.017653 11.440449 8.010802 34 H 2.470417 4.214240 3.203596 7.088305 3.802830 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580287 2.144395 41 H 4.847976 7.102669 6.268739 9.801497 6.920575 42 H 7.580110 9.971401 9.579872 13.921218 10.586377 43 H 6.474587 8.684626 8.601609 13.555105 9.809005 44 H 3.044626 4.662550 4.599612 9.535450 5.744039 45 H 2.631740 3.929811 3.455187 7.854364 4.314532 46 H 2.745160 4.782415 4.140490 8.473118 5.014406 47 H 2.699096 4.526519 4.395804 9.382198 5.560862 48 H 3.427877 5.713624 5.374978 10.150547 6.475057 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999619 7.885110 6.674507 27 C 8.706672 9.619016 9.369451 8.139131 7.046841 28 C 10.083658 11.000501 10.733000 9.484337 8.412932 29 C 10.820404 11.834001 11.694285 10.505178 9.356478 30 C 10.279621 11.387074 11.407706 10.316570 9.085731 31 C 8.923631 10.050472 10.126521 9.085025 7.826043 32 H 8.965781 9.529467 9.243808 8.345791 7.704974 33 H 8.978216 10.028560 10.214770 9.380438 8.252682 34 H 5.149290 6.027664 5.844189 4.703441 3.517955 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286458 9.087140 8.705442 7.418704 6.423839 42 H 11.894965 12.899901 12.734420 11.525905 10.396919 43 H 10.990487 12.148153 12.253552 11.212378 9.951703 44 H 6.707959 7.877707 8.206679 7.445568 6.197736 45 H 5.310455 6.355985 6.568152 5.796728 4.630956 46 H 6.362746 7.338472 7.212625 6.061708 4.842002 47 H 6.749229 7.894673 8.044718 7.085094 5.784518 48 H 7.780707 8.868333 8.852748 7.736720 6.467178 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138760 5.137780 5.713066 6.259848 6.255407 33 H 3.393762 4.307300 4.736928 4.448317 3.557864 34 H 3.181747 3.591561 4.973215 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234989 8.256608 9.528867 9.938506 9.113504 37 H 8.326228 9.154248 10.513604 11.135735 10.472752 38 H 10.034502 10.646463 12.028856 12.830294 12.335228 39 H 8.101123 8.172885 9.469777 10.584757 10.536193 40 H 5.845708 6.097758 7.445960 8.444786 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611081 5.522626 5.913000 5.448144 48 H 2.664146 3.038887 3.795300 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717768 0.000000 33 H 2.931933 4.152748 0.000000 34 H 4.416209 5.388156 5.246158 0.000000 35 H 2.804243 7.004629 4.399275 3.488797 0.000000 36 H 7.763644 9.348670 8.016759 5.250611 5.199771 37 H 9.098675 9.414574 9.050767 5.696833 6.828815 38 H 10.984079 10.350767 10.832933 7.057668 8.936625 39 H 9.377404 8.350093 9.752930 4.963976 8.038074 40 H 7.067319 7.169754 7.724756 2.691108 5.585018 41 H 3.358320 5.064706 5.006573 3.154338 4.414026 42 H 3.376735 6.943447 5.222084 6.904325 5.947149 43 H 2.129379 6.934137 3.784983 6.532446 4.530450 44 H 2.971936 5.153366 2.541341 3.533714 2.451207 45 H 4.131001 4.682231 3.705235 2.395416 3.255551 46 H 4.353279 7.438488 6.391895 2.552954 3.054030 47 H 4.500952 8.579712 6.691628 3.837349 2.508586 48 H 3.199574 7.595338 5.774862 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844810 10.138285 7.348485 5.422759 42 H 10.993710 12.213740 13.900968 11.566771 9.466305 43 H 9.610301 11.099053 13.062628 11.485754 9.182467 44 H 5.522566 6.719424 8.685131 7.983183 5.777251 45 H 4.826434 5.503059 7.206559 6.318548 4.272308 46 H 5.800036 6.802177 8.358538 6.287292 3.970792 47 H 5.429695 6.936657 8.818351 7.499703 5.133029 48 H 6.718214 8.072419 9.857029 7.990498 5.625096 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181643 6.118507 1.767090 0.000000 46 H 3.371530 6.436932 6.187932 4.651631 4.331886 47 H 4.720233 6.816443 6.074744 4.766735 4.906386 48 H 3.315815 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468702993 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070182785 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 0.000012 -0.000014 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2012. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2012. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2824 1453. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000073 0.000005683 0.000002211 2 9 0.000002866 0.000004287 0.000002029 3 9 -0.000002788 -0.000002404 -0.000001229 4 8 -0.000001018 -0.000001316 -0.000000679 5 7 0.000004909 -0.000001181 0.000000195 6 7 0.000004658 -0.000003759 -0.000000998 7 7 0.000007377 -0.000003035 -0.000000207 8 7 -0.000001443 0.000001250 0.000000314 9 7 -0.000003635 -0.000007443 -0.000003317 10 6 0.000006213 -0.000004821 -0.000000981 11 6 0.000006321 -0.000000951 0.000000272 12 6 0.000003160 0.000000626 0.000000627 13 6 0.000000214 0.000000651 0.000000359 14 6 -0.000001141 0.000003228 0.000001084 15 6 -0.000004069 0.000003381 0.000000815 16 6 -0.000000870 0.000003154 0.000001165 17 6 -0.000000309 0.000004018 0.000001492 18 6 -0.000001045 0.000001764 0.000000484 19 6 -0.000003252 -0.000005883 -0.000002699 20 6 -0.000001613 -0.000000255 -0.000000300 21 6 -0.000000902 -0.000000033 -0.000000105 22 6 -0.000001373 -0.000001908 -0.000000895 23 6 -0.000002620 -0.000004011 -0.000001881 24 6 -0.000003425 -0.000004211 -0.000001986 25 6 -0.000002916 -0.000002341 -0.000001276 26 6 0.000000201 0.000000830 0.000000405 27 6 -0.000001205 -0.000000882 -0.000000559 28 6 -0.000001333 -0.000000741 -0.000000469 29 6 -0.000000064 0.000001006 0.000000414 30 6 0.000001391 0.000002756 0.000001154 31 6 0.000001360 0.000002735 0.000001172 32 1 0.000006592 -0.000006704 -0.000001786 33 1 0.000006833 0.000000913 0.000001171 34 1 -0.000001325 -0.000001208 -0.000000578 35 1 -0.000000128 0.000004770 0.000001816 36 1 0.000000113 0.000004861 0.000001884 37 1 0.000000157 0.000001543 0.000000622 38 1 -0.000000800 -0.000001715 -0.000000746 39 1 -0.000004444 -0.000005825 -0.000002795 40 1 -0.000003512 -0.000002510 -0.000001403 41 1 -0.000002304 -0.000002269 -0.000001151 42 1 -0.000000189 0.000001053 0.000000396 43 1 0.000002434 0.000004152 0.000001909 44 1 0.000004015 0.000002360 0.000001393 45 1 0.000003121 0.000000065 0.000000425 46 1 -0.000005040 0.000001762 0.000000072 47 1 -0.000004998 0.000005049 0.000001338 48 1 -0.000004247 0.000003514 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007443 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000136 RMS 0.000000033 Search for a local minimum. Step number 253 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 253 DE= 1.36D-12 DEPred=-1.14D-11 R=-1.19D-01 Trust test=-1.19D-01 RLast= 8.33D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-2.46667944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 -0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 -0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 -0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 -0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 -0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79712 0.00000 0.00000 0.00001 0.00001 2.79713 D16 0.75014 0.00000 0.00000 0.00001 0.00001 0.75016 D17 1.70791 0.00000 0.00000 0.00001 0.00001 1.70792 D18 -0.43069 0.00000 0.00000 0.00001 0.00001 -0.43067 D19 -2.47766 -0.00000 0.00000 0.00001 0.00001 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 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0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000179 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.216158D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902590 8.103178 6.706958 2 9 0 -1.697964 11.030862 3.033324 3 9 0 2.321135 9.169676 -0.074245 4 8 0 1.177306 8.315296 4.492335 5 7 0 1.079655 11.286659 4.980767 6 7 0 2.365460 11.070304 5.325490 7 7 0 2.158589 13.025050 4.211877 8 7 0 -0.480508 7.326301 6.511775 9 7 0 3.577047 4.015032 12.028606 10 6 0 2.968317 12.140073 4.844099 11 6 0 0.977265 12.448357 4.315576 12 6 0 0.046923 10.313797 5.240857 13 6 0 0.063483 9.133605 4.239504 14 6 0 -1.258132 8.319261 4.395882 15 6 0 -1.262513 7.089588 3.487091 16 6 0 -1.427899 7.895379 5.824323 17 6 0 -2.170531 7.374852 8.072289 18 6 0 -0.877206 7.027840 7.795475 19 6 0 2.820727 4.525171 11.313081 20 6 0 0.069097 6.385312 8.712489 21 6 0 -0.209378 6.270723 10.078591 22 6 0 0.686358 5.659823 10.934074 23 6 0 1.889806 5.153213 10.432565 24 6 0 2.181371 5.264864 9.070392 25 6 0 1.275709 5.875506 8.223222 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221329 9.171602 1.995007 28 6 0 1.317698 9.627940 0.693627 29 6 0 0.424061 10.533394 0.153383 30 6 0 -0.604299 11.000365 0.960187 31 6 0 -0.697941 10.542415 2.259046 32 1 0 4.029014 12.289420 4.960259 33 1 0 0.037498 12.824268 3.946821 34 1 0 0.991856 7.854060 5.328286 35 1 0 -2.085135 8.975086 4.125314 36 1 0 -2.727362 7.232218 8.982016 37 1 0 -1.127589 6.672495 10.482509 38 1 0 0.464476 5.577914 11.988010 39 1 0 3.110683 4.872342 8.683992 40 1 0 1.494909 5.956718 7.169182 41 1 0 1.937667 8.464714 2.381694 42 1 0 0.534550 10.864837 -0.868150 43 1 0 -1.328841 11.713587 0.596345 44 1 0 -0.907545 10.831518 5.209451 45 1 0 0.199151 9.921029 6.243299 46 1 0 -0.412093 6.452173 3.721656 47 1 0 -2.178044 6.518124 3.627608 48 1 0 -1.197683 7.387417 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647053 4.215471 4.784555 0.000000 5 N 5.382617 3.401931 5.619256 3.012823 0.000000 6 N 6.201987 4.665511 5.724638 3.113828 1.348680 7 N 7.487709 4.498752 5.767250 4.819062 2.185702 8 N 2.551101 5.225475 7.390730 2.793670 4.523553 9 N 9.328374 12.568321 13.214639 9.002577 10.430032 10 C 7.364395 5.126737 5.782059 4.237969 2.077026 11 C 6.297028 3.287904 5.641477 4.141673 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752967 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243468 9.474306 4.990843 5.951761 18 C 2.538386 6.275023 8.760670 4.097475 5.467123 19 C 8.171589 11.458489 12.308218 7.974237 9.425882 20 C 3.975443 7.546957 9.488470 4.771023 6.242610 21 C 4.688198 8.631953 10.857602 6.108145 7.266983 22 C 6.059623 9.846568 11.669389 6.984881 8.201087 23 C 6.749036 10.107799 11.256601 6.767034 8.246066 24 C 6.283988 9.205551 9.944420 5.592127 7.362121 25 C 4.971897 7.896548 8.988461 4.458898 6.311302 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740924 3.611721 2.347430 4.930907 4.929589 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531209 1.355778 4.055056 3.669359 3.334893 32 H 8.283882 6.172141 6.164080 4.913741 3.115231 33 H 6.208959 2.657557 5.894065 4.682690 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011367 36 H 2.442369 7.132761 10.547840 6.047869 6.851413 37 H 4.410473 8.649338 11.383087 6.625219 7.512098 38 H 6.753044 10.705008 12.721869 8.011650 9.059231 39 H 7.106786 9.642640 9.787604 5.758634 7.680001 40 H 4.915174 7.283317 7.966994 3.581797 5.776666 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889389 43 H 7.269892 2.557584 4.499277 5.745250 5.020586 44 H 3.696832 2.323796 6.411204 3.345480 2.051442 45 H 3.624963 3.890336 6.706617 2.569250 2.057722 46 H 4.223791 4.805378 5.409642 2.567365 5.213725 47 H 3.538326 4.576948 6.401332 3.903326 5.931490 48 H 4.648427 3.724849 4.678741 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850192 6.688056 0.000000 9 N 9.806965 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862964 0.000000 11 C 2.201372 1.318656 5.760542 11.720523 2.082946 12 C 2.440303 3.587315 3.289156 9.910083 3.468032 13 C 3.198322 4.419681 2.953894 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715100 15 C 5.691046 6.889047 3.133095 10.287455 6.726723 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463473 8.097456 2.300813 7.744384 7.715977 18 C 5.740838 7.617398 1.376349 6.843739 7.045112 19 C 8.882414 11.095651 6.465062 1.159412 9.992809 20 C 6.220466 8.289005 2.455742 5.377784 7.515796 21 C 7.228952 9.254541 3.729603 4.819513 8.482153 22 C 7.971756 10.079780 4.867797 3.501345 9.180891 23 C 7.830736 10.036683 5.070827 2.586424 9.011678 24 C 6.910956 9.155664 4.228669 3.501574 8.108596 25 C 6.047341 8.245383 2.849237 4.820629 7.316296 26 C 3.621365 4.165714 4.409968 11.310401 4.258616 27 C 4.000777 4.543350 5.167453 11.524440 4.470024 28 C 4.963100 4.962412 6.510140 12.848779 5.124624 29 C 5.550494 5.068363 7.178638 13.908677 5.572923 30 C 5.280173 4.722964 6.658393 13.740030 5.398824 31 C 4.366482 4.258731 5.336325 12.503062 4.761981 32 H 2.094528 2.144695 6.882988 10.891799 1.077439 33 H 3.224365 2.146997 6.088921 12.467811 3.140531 34 H 3.497288 5.417266 1.961385 8.143441 4.744549 35 H 5.063413 5.866762 3.314893 10.914416 6.005928 36 H 7.351049 8.954532 3.340553 7.705684 8.581967 37 H 7.624760 9.511822 4.075894 5.620153 8.857908 38 H 8.841338 10.899454 5.825719 3.483151 10.018314 39 H 7.088697 9.347349 4.861799 3.484095 8.221007 40 H 5.505072 7.690737 2.492030 5.632001 6.768369 41 H 3.954496 4.918846 4.919463 10.749425 4.542460 42 H 6.461859 5.754189 8.247112 14.916532 6.338709 43 H 6.035436 5.191741 7.413519 14.629835 6.057300 44 H 3.283755 3.899733 3.763636 10.633763 4.107080 45 H 2.618416 4.195357 2.695668 8.930888 3.814473 46 H 5.622652 7.074703 2.924644 9.531962 6.711129 47 H 6.651960 7.841418 3.442847 10.486339 7.718237 48 H 5.879922 6.795551 4.132817 11.228169 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439239 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892106 2.503813 1.499648 2.477763 17 C 7.054216 4.644514 4.772240 3.903889 4.682939 18 C 6.703041 4.263520 4.238405 3.656516 4.326021 19 C 10.730345 8.835954 8.881191 8.881434 9.192128 20 C 7.544410 5.242682 5.249833 4.912718 5.438197 21 C 8.531332 6.309977 6.508878 6.131035 6.725141 22 C 9.485427 7.381129 7.567853 7.321312 7.829424 23 C 9.563963 7.548620 7.585049 7.508323 7.869325 24 C 8.698316 6.686773 6.541413 6.558245 6.809054 25 C 7.652524 5.486606 5.287221 5.200079 5.508857 26 C 3.289621 2.527682 1.516853 2.516190 3.004268 27 C 4.022652 3.635846 2.525830 3.555054 3.567992 28 C 4.603168 4.771013 3.793503 4.696193 4.572107 29 C 4.614864 5.106158 4.334260 5.072569 5.081136 30 C 3.982043 4.384016 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635856 7.563646 33 H 1.077243 2.824373 3.702342 4.709076 5.898130 34 H 4.704610 2.636446 1.919520 2.479564 3.009418 35 H 4.634447 2.753589 2.157481 1.089609 2.153866 36 H 7.918839 5.584716 5.821985 4.936894 5.688614 37 H 8.707586 6.489490 6.815485 6.306815 7.009141 38 H 10.311749 8.253909 8.534816 8.253653 8.805299 39 H 9.001695 7.131005 6.870027 7.025360 7.144845 40 H 7.110021 4.979883 4.552429 4.566404 4.737570 41 H 4.531190 3.894718 2.722396 3.780376 3.654316 42 H 5.438248 6.153160 5.413612 6.115855 6.037388 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818364 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258272 6.734839 27 C 4.828128 7.187933 6.530313 10.534415 7.363125 28 C 6.071583 8.466924 7.874920 11.877296 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517925 30 C 5.829158 8.135074 7.910538 12.682325 9.047119 31 C 4.500094 6.782018 6.560215 11.426452 7.714712 32 H 7.059186 8.501298 7.732636 10.104547 8.038573 33 H 5.474153 7.182689 7.017650 11.440418 8.010790 34 H 2.470420 4.214248 3.203600 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268743 9.801504 6.920580 42 H 7.580111 9.971404 9.579875 13.921220 10.586379 43 H 6.474588 8.684631 8.601609 13.555098 9.809003 44 H 3.044626 4.662565 4.599610 9.535425 5.744028 45 H 2.631747 3.929836 3.455190 7.854339 4.314523 46 H 2.745162 4.782410 4.140498 8.473146 5.014422 47 H 2.699093 4.526503 4.395806 9.382221 5.560872 48 H 3.427876 5.713617 5.374982 10.150569 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999617 7.885098 6.674494 27 C 8.706684 9.619028 9.369455 8.139125 7.046834 28 C 10.083671 11.000513 10.733004 9.484332 8.412926 29 C 10.820415 11.834010 11.694286 10.505170 9.356470 30 C 10.279629 11.387080 11.407703 10.316558 9.085719 31 C 8.923639 10.050477 10.126516 9.085011 7.826029 32 H 8.965824 9.529500 9.243797 8.345739 7.704927 33 H 8.978225 10.028559 10.214744 9.380393 8.252640 34 H 5.149303 6.027675 5.844189 4.703429 3.517940 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087155 8.705449 7.418700 6.423833 42 H 11.894976 12.899910 12.734422 11.525898 10.396912 43 H 10.990495 12.148157 12.253547 11.212364 9.951690 44 H 6.707967 7.877706 8.206658 7.445529 6.197699 45 H 5.310471 6.355990 6.568130 5.796682 4.630910 46 H 6.362754 7.338486 7.212650 6.061743 4.842036 47 H 6.749225 7.894676 8.044738 7.085129 5.784551 48 H 7.780712 8.868342 8.852767 7.736747 6.467202 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138746 5.137762 5.713042 6.259821 6.255384 33 H 3.393778 4.307320 4.736950 4.448337 3.557880 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326248 9.154269 10.513624 11.135754 10.472770 38 H 10.034516 10.646480 12.028873 12.830309 12.335240 39 H 8.101101 8.172870 9.469764 10.584741 10.536172 40 H 5.845683 6.097738 7.445944 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124757 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611081 5.522627 5.913001 5.448146 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717751 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416209 5.388152 5.246162 0.000000 35 H 2.804244 7.004624 4.399276 3.488798 0.000000 36 H 7.763651 9.348713 8.016774 5.250620 5.199769 37 H 9.098694 9.414651 9.050799 5.696855 6.828818 38 H 10.984090 10.350822 10.832945 7.057684 8.936626 39 H 9.377381 8.350004 9.752866 4.963954 8.038071 40 H 7.067294 7.169668 7.724695 2.691072 5.585015 41 H 3.358320 5.064692 5.006593 3.154340 4.414026 42 H 3.376735 6.943418 5.222104 6.904326 5.947149 43 H 2.129379 6.934114 3.784994 6.532446 4.530451 44 H 2.971936 5.153367 2.541337 3.533709 2.451206 45 H 4.131001 4.682234 3.705232 2.395411 3.255554 46 H 4.353276 7.438482 6.391903 2.552962 3.054030 47 H 4.500953 8.579707 6.691634 3.837355 2.508586 48 H 3.199574 7.595329 5.774873 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844832 10.138304 7.348473 5.422741 42 H 10.993714 12.213758 13.900982 11.566757 9.466289 43 H 9.610307 11.099070 13.062638 11.485732 9.182445 44 H 5.522584 6.719452 8.685140 7.983130 5.777197 45 H 4.826463 5.503101 7.206577 6.318484 4.272237 46 H 5.800028 6.802176 8.358547 6.287336 3.970840 47 H 5.429674 6.936638 8.818346 7.499750 5.133080 48 H 6.718204 8.072417 9.857034 7.990533 5.625130 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371527 6.436929 6.187930 4.651630 4.331889 47 H 4.720232 6.816444 6.074746 4.766735 4.906389 48 H 3.315817 5.104014 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6469018324 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070498110 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2894. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1302 830. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 625. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2367 1182. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000147 0.000005694 0.000002201 2 9 0.000002912 0.000004306 0.000001997 3 9 -0.000002720 -0.000002425 -0.000001294 4 8 -0.000001130 -0.000001351 -0.000000604 5 7 0.000004626 -0.000001347 -0.000000012 6 7 0.000004576 -0.000003670 -0.000000742 7 7 0.000007407 -0.000003124 -0.000000373 8 7 -0.000001466 0.000001277 0.000000336 9 7 -0.000003633 -0.000007475 -0.000003309 10 6 0.000006241 -0.000004663 -0.000001119 11 6 0.000006516 -0.000000853 0.000000558 12 6 0.000003123 0.000000524 0.000000587 13 6 0.000000312 0.000000889 0.000000310 14 6 -0.000001125 0.000003130 0.000001092 15 6 -0.000004029 0.000003391 0.000000813 16 6 -0.000000948 0.000003180 0.000001056 17 6 -0.000000197 0.000004045 0.000001559 18 6 -0.000001141 0.000001650 0.000000551 19 6 -0.000003194 -0.000005899 -0.000002664 20 6 -0.000001650 -0.000000225 -0.000000285 21 6 -0.000000837 -0.000000039 -0.000000137 22 6 -0.000001392 -0.000001856 -0.000000898 23 6 -0.000002727 -0.000003964 -0.000001840 24 6 -0.000003461 -0.000004218 -0.000002099 25 6 -0.000002918 -0.000002370 -0.000001250 26 6 0.000000118 0.000000877 0.000000300 27 6 -0.000001322 -0.000000833 -0.000000437 28 6 -0.000001375 -0.000000739 -0.000000443 29 6 -0.000000072 0.000001044 0.000000376 30 6 0.000001353 0.000002729 0.000001274 31 6 0.000001525 0.000002526 0.000001193 32 1 0.000006585 -0.000006693 -0.000001777 33 1 0.000006876 0.000000858 0.000001188 34 1 -0.000001331 -0.000001157 -0.000000660 35 1 -0.000000109 0.000004753 0.000001828 36 1 0.000000135 0.000004844 0.000001891 37 1 0.000000160 0.000001591 0.000000624 38 1 -0.000000779 -0.000001701 -0.000000766 39 1 -0.000004435 -0.000005858 -0.000002796 40 1 -0.000003523 -0.000002534 -0.000001403 41 1 -0.000002294 -0.000002258 -0.000001153 42 1 -0.000000181 0.000001054 0.000000379 43 1 0.000002411 0.000004169 0.000001893 44 1 0.000004129 0.000002336 0.000001414 45 1 0.000003147 0.000000079 0.000000397 46 1 -0.000005072 0.000001772 0.000000059 47 1 -0.000005004 0.000005043 0.000001335 48 1 -0.000004234 0.000003494 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007475 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000029 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= -4.09D-12 DEPred=-1.22D-11 R= 3.37D-01 Trust test= 3.37D-01 RLast= 8.56D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-1.86531424D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002619 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 -0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000155 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-9.042282D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902578 8.103202 6.706966 2 9 0 -1.697972 11.030852 3.033313 3 9 0 2.321150 9.169682 -0.074236 4 8 0 1.177311 8.315309 4.492343 5 7 0 1.079640 11.286671 4.980770 6 7 0 2.365442 11.070328 5.325511 7 7 0 2.158572 13.025062 4.211877 8 7 0 -0.480506 7.326296 6.511773 9 7 0 3.577037 4.014996 12.028592 10 6 0 2.968298 12.140096 4.844118 11 6 0 0.977251 12.448362 4.315568 12 6 0 0.046911 10.313804 5.240855 13 6 0 0.063483 9.133610 4.239505 14 6 0 -1.258127 8.319258 4.395881 15 6 0 -1.262497 7.089581 3.487095 16 6 0 -1.427896 7.895380 5.824324 17 6 0 -2.170519 7.374876 8.072298 18 6 0 -0.877200 7.027846 7.795477 19 6 0 2.820721 4.525143 11.313070 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209356 6.270755 10.078597 22 6 0 0.686376 5.659846 10.934076 23 6 0 1.889802 5.153195 10.432557 24 6 0 2.181349 5.264814 9.070378 25 6 0 1.275690 5.875465 8.223211 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995012 28 6 0 1.317707 9.627942 0.693631 29 6 0 0.424066 10.533388 0.153381 30 6 0 -0.604301 11.000354 0.960180 31 6 0 -0.697943 10.542408 2.259040 32 1 0 4.028992 12.289451 4.960290 33 1 0 0.037486 12.824263 3.946797 34 1 0 0.991858 7.854069 5.328291 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727347 7.232252 8.982028 37 1 0 -1.127550 6.672560 10.482521 38 1 0 0.464509 5.577963 11.988018 39 1 0 3.110645 4.872260 8.683970 40 1 0 1.494876 5.956653 7.169166 41 1 0 1.937678 8.464725 2.381704 42 1 0 0.534556 10.864828 -0.868153 43 1 0 -1.328846 11.713570 0.596333 44 1 0 -0.907559 10.831520 5.209443 45 1 0 0.199136 9.921039 6.243299 46 1 0 -0.412075 6.452171 3.721668 47 1 0 -2.178025 6.518113 3.627609 48 1 0 -1.197662 7.387406 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849529 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401935 5.619259 3.012821 0.000000 6 N 6.201958 4.665519 5.724656 3.113832 1.348680 7 N 7.487684 4.498758 5.767248 4.819057 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523560 9 N 9.328373 12.568333 13.214632 9.002578 10.430055 10 C 7.364367 5.126745 5.782073 4.237968 2.077026 11 C 6.297005 3.287907 5.641470 4.141666 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752981 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243462 9.474304 4.990837 5.951741 18 C 2.538386 6.275024 8.760667 4.097471 5.467119 19 C 8.171588 11.458499 12.308211 7.974238 9.425903 20 C 3.975442 7.546961 9.488465 4.771021 6.242614 21 C 4.688198 8.631948 10.857590 6.108132 7.266964 22 C 6.059624 9.846566 11.669377 6.984870 8.201077 23 C 6.749035 10.107808 11.256595 6.767034 8.246082 24 C 6.283986 9.205568 9.944421 5.592138 7.362161 25 C 4.971895 7.896564 8.988464 4.458911 6.311340 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603001 29 C 7.740920 3.611721 2.347430 4.930908 4.929594 30 C 6.833822 2.344127 3.602726 4.781191 4.368384 31 C 5.531201 1.355778 4.055056 3.669359 3.334898 32 H 8.283853 6.172150 6.164101 4.913743 3.115231 33 H 6.208939 2.657554 5.894047 4.682680 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442369 7.132754 10.547837 6.047862 6.851389 37 H 4.410474 8.649323 11.383070 6.625197 7.512056 38 H 6.753045 10.705001 12.721853 8.011634 9.059208 39 H 7.106784 9.642664 9.787611 5.758655 7.680061 40 H 4.915171 7.283341 7.967005 3.581827 5.776728 41 H 6.501282 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587612 5.970603 5.889394 43 H 7.269885 2.557583 4.499277 5.745250 5.020591 44 H 3.696809 2.323796 6.411204 3.345480 2.051443 45 H 3.624934 3.890336 6.706618 2.569249 2.057722 46 H 4.223803 4.805380 5.409646 2.567366 5.213726 47 H 3.538350 4.576947 6.401332 3.903327 5.931490 48 H 4.648441 3.724851 4.678739 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688063 0.000000 9 N 9.806985 12.012259 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862986 0.000000 11 C 2.201372 1.318656 5.760549 11.720550 2.082946 12 C 2.440303 3.587315 3.289165 9.910103 3.468032 13 C 3.198328 4.419679 2.953897 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008185 5.715102 15 C 5.691051 6.889046 3.133085 10.287436 6.726726 16 C 4.971772 6.463464 1.301534 8.865646 6.189098 17 C 6.463446 8.097436 2.300813 7.744383 7.715952 18 C 5.740829 7.617394 1.376349 6.843739 7.045103 19 C 8.882431 11.095675 6.465061 1.159412 9.992829 20 C 6.220464 8.289009 2.455742 5.377784 7.515795 21 C 7.228921 9.254520 3.729601 4.819513 8.482124 22 C 7.971735 10.079768 4.867796 3.501345 9.180871 23 C 7.830747 10.036701 5.070826 2.586424 9.011691 24 C 6.910999 9.155708 4.228669 3.501574 8.108641 25 C 6.047381 8.245424 2.849238 4.820629 7.316337 26 C 3.621377 4.165714 4.409970 11.310404 4.258624 27 C 4.000793 4.543348 5.167453 11.524438 4.470034 28 C 4.963118 4.962412 6.510139 12.848777 5.124638 29 C 5.550512 5.068367 7.178638 13.908677 5.572939 30 C 5.280188 4.722969 6.658394 13.740035 5.398838 31 C 4.366495 4.258735 5.336328 12.503068 4.761992 32 H 2.094528 2.144695 6.882992 10.891821 1.077439 33 H 3.224364 2.146997 6.088929 12.467840 3.140531 34 H 3.497293 5.417266 1.961385 8.143443 4.744551 35 H 5.063417 5.866763 3.314894 10.914416 6.005931 36 H 7.351016 8.954506 3.340553 7.705683 8.581935 37 H 7.624704 9.511774 4.075890 5.620154 8.857850 38 H 8.841301 10.899426 5.825717 3.483151 10.018276 39 H 7.088767 9.347419 4.861800 3.484095 8.221081 40 H 5.505145 7.690803 2.492032 5.632002 6.768441 41 H 3.954510 4.918841 4.919462 10.749420 4.542467 42 H 6.461876 5.754193 8.247112 14.916531 6.338726 43 H 6.035450 5.191749 7.413521 14.629842 6.057314 44 H 3.283754 3.899734 3.763646 10.633785 4.107080 45 H 2.618412 4.195357 2.695678 8.930911 3.814470 46 H 5.622658 7.074703 2.924630 9.531937 6.711133 47 H 6.651964 7.841417 3.442838 10.486317 7.718240 48 H 5.879928 6.795550 4.132809 11.228148 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054200 4.644498 4.772233 3.903890 4.682946 18 C 6.703040 4.263519 4.238403 3.656515 4.326017 19 C 10.730369 8.835972 8.881196 8.881431 9.192110 20 C 7.544417 5.242688 5.249834 4.912716 5.438188 21 C 8.531317 6.309965 6.508869 6.131031 6.725138 22 C 9.485420 7.381124 7.567847 7.321309 7.829417 23 C 9.563982 7.548635 7.585053 7.508320 7.869309 24 C 8.698358 6.686806 6.541427 6.558243 6.809031 25 C 7.652562 5.486638 5.287236 5.200078 5.508835 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022646 3.635847 2.525830 3.555054 3.567993 28 C 4.603162 4.771014 3.793503 4.696193 4.572107 29 C 4.614861 5.106159 4.334260 5.072569 5.081137 30 C 3.982042 4.384018 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702334 4.709073 5.898124 34 H 4.704609 2.636449 1.919521 2.479561 3.009412 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918819 5.584697 5.821977 4.936895 5.688623 37 H 8.707548 6.489459 6.815466 6.306810 7.009145 38 H 10.311730 8.253895 8.534805 8.253649 8.805296 39 H 9.001757 7.131052 6.870049 7.025360 7.144816 40 H 7.110080 4.979935 4.552456 4.566403 4.737539 41 H 4.531182 3.894719 2.722396 3.780376 3.654317 42 H 5.438246 6.153162 5.413612 6.115855 6.037389 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427012 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734839 27 C 4.828127 7.187929 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877293 8.739321 29 C 6.522917 8.911639 8.507864 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682329 9.047120 31 C 4.500093 6.782013 6.560215 11.426458 7.714713 32 H 7.059181 8.501269 7.732625 10.104564 8.038569 33 H 5.474151 7.182678 7.017652 11.440444 8.010800 34 H 2.470418 4.214241 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102670 6.268740 9.801498 6.920576 42 H 7.580110 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684626 8.601609 13.555104 9.809005 44 H 3.044625 4.662552 4.599611 9.535445 5.744037 45 H 2.631742 3.929815 3.455187 7.854360 4.314530 46 H 2.745160 4.782414 4.140491 8.473121 5.014408 47 H 2.699095 4.526517 4.395805 9.382201 5.560864 48 H 3.427877 5.713623 5.374979 10.150550 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015538 9.053886 8.999619 7.885109 6.674505 27 C 8.706674 9.619018 9.369452 8.139131 7.046841 28 C 10.083660 11.000503 10.733001 9.484337 8.412931 29 C 10.820406 11.834002 11.694286 10.505178 9.356477 30 C 10.279622 11.387075 11.407706 10.316568 9.085729 31 C 8.923632 10.050473 10.126521 9.085023 7.826041 32 H 8.965789 9.529473 9.243808 8.345785 7.704969 33 H 8.978217 10.028559 10.214766 9.380432 8.252676 34 H 5.149292 6.027666 5.844190 4.703440 3.517953 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080278 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705444 7.418704 6.423838 42 H 11.894967 12.899902 12.734421 11.525904 10.396918 43 H 10.990488 12.148153 12.253551 11.212376 9.951701 44 H 6.707959 7.877706 8.206675 7.445562 6.197730 45 H 5.310457 6.355986 6.568148 5.796721 4.630949 46 H 6.362747 7.338474 7.212628 6.061713 4.842007 47 H 6.749229 7.894674 8.044721 7.085100 5.784523 48 H 7.780708 8.868334 8.852750 7.736723 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138757 5.137777 5.713062 6.259842 6.255402 33 H 3.393764 4.307304 4.736932 4.448321 3.557867 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326231 9.154251 10.513607 11.135738 10.472754 38 H 10.034504 10.646465 12.028859 12.830296 12.335230 39 H 8.101120 8.172884 9.469776 10.584755 10.536190 40 H 5.845705 6.097755 7.445959 8.444784 8.270247 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176192 5.236972 4.263416 45 H 3.443759 4.433338 5.668855 6.124759 5.451769 46 H 3.360045 3.611745 4.716637 5.485265 5.324353 47 H 3.995958 4.611080 5.522626 5.913000 5.448144 48 H 2.664146 3.038887 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717764 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388156 5.246159 0.000000 35 H 2.804243 7.004628 4.399275 3.488797 0.000000 36 H 7.763645 9.348677 8.016760 5.250613 5.199770 37 H 9.098677 9.414586 9.050771 5.696836 6.828815 38 H 10.984080 10.350776 10.832934 7.057671 8.936625 39 H 9.377401 8.350083 9.752921 4.963973 8.038073 40 H 7.067315 7.169743 7.724747 2.691103 5.585018 41 H 3.358320 5.064704 5.006577 3.154339 4.414026 42 H 3.376735 6.943441 5.222088 6.904325 5.947148 43 H 2.129379 6.934132 3.784985 6.532446 4.530451 44 H 2.971936 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395415 3.255552 46 H 4.353279 7.438487 6.391896 2.552955 3.054030 47 H 4.500953 8.579711 6.691629 3.837350 2.508585 48 H 3.199575 7.595336 5.774864 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844813 10.138288 7.348484 5.422757 42 H 10.993711 12.213742 13.900970 11.566769 9.466303 43 H 9.610302 11.099055 13.062629 11.485752 9.182464 44 H 5.522567 6.719427 8.685131 7.983175 5.777243 45 H 4.826439 5.503064 7.206561 6.318539 4.272298 46 H 5.800034 6.802177 8.358539 6.287298 3.970798 47 H 5.429692 6.936655 8.818350 7.499710 5.133037 48 H 6.718213 8.072419 9.857029 7.990503 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371530 6.436933 6.187933 4.651631 4.331886 47 H 4.720232 6.816443 6.074744 4.766735 4.906387 48 H 3.315814 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6468771955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070251742 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000002 0.000011 -0.000012 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2278. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 3127 2662. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000090 0.000005678 0.000002219 2 9 0.000002887 0.000004280 0.000002019 3 9 -0.000002771 -0.000002411 -0.000001243 4 8 -0.000001024 -0.000001321 -0.000000685 5 7 0.000004854 -0.000001218 0.000000195 6 7 0.000004594 -0.000003740 -0.000000999 7 7 0.000007433 -0.000003046 -0.000000206 8 7 -0.000001446 0.000001259 0.000000272 9 7 -0.000003651 -0.000007435 -0.000003334 10 6 0.000006225 -0.000004753 -0.000001014 11 6 0.000006357 -0.000001004 0.000000318 12 6 0.000003176 0.000000646 0.000000624 13 6 0.000000206 0.000000667 0.000000346 14 6 -0.000001141 0.000003220 0.000001081 15 6 -0.000004063 0.000003387 0.000000814 16 6 -0.000000861 0.000003161 0.000001163 17 6 -0.000000340 0.000004028 0.000001500 18 6 -0.000001059 0.000001767 0.000000488 19 6 -0.000003229 -0.000005897 -0.000002675 20 6 -0.000001605 -0.000000263 -0.000000287 21 6 -0.000000906 -0.000000032 -0.000000093 22 6 -0.000001374 -0.000001905 -0.000000892 23 6 -0.000002622 -0.000004011 -0.000001881 24 6 -0.000003422 -0.000004216 -0.000001989 25 6 -0.000002907 -0.000002346 -0.000001285 26 6 0.000000187 0.000000837 0.000000389 27 6 -0.000001232 -0.000000875 -0.000000520 28 6 -0.000001315 -0.000000758 -0.000000463 29 6 -0.000000075 0.000001022 0.000000398 30 6 0.000001366 0.000002760 0.000001190 31 6 0.000001375 0.000002706 0.000001187 32 1 0.000006588 -0.000006705 -0.000001785 33 1 0.000006824 0.000000917 0.000001167 34 1 -0.000001328 -0.000001203 -0.000000583 35 1 -0.000000121 0.000004767 0.000001817 36 1 0.000000114 0.000004860 0.000001883 37 1 0.000000160 0.000001545 0.000000621 38 1 -0.000000798 -0.000001713 -0.000000744 39 1 -0.000004444 -0.000005828 -0.000002795 40 1 -0.000003514 -0.000002511 -0.000001404 41 1 -0.000002302 -0.000002268 -0.000001153 42 1 -0.000000186 0.000001055 0.000000383 43 1 0.000002434 0.000004152 0.000001907 44 1 0.000004032 0.000002357 0.000001393 45 1 0.000003120 0.000000066 0.000000421 46 1 -0.000005041 0.000001763 0.000000071 47 1 -0.000004999 0.000005047 0.000001338 48 1 -0.000004247 0.000003512 0.000000825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000116 RMS 0.000000027 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= 5.91D-12 DEPred=-9.04D-12 R=-6.54D-01 Trust test=-6.54D-01 RLast= 7.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-1.73738993D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002557 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 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2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 0.00000 0.00000 -0.00000 -0.00000 2.21680 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 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0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-8.514506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902589 8.103178 6.706958 2 9 0 -1.697965 11.030862 3.033324 3 9 0 2.321135 9.169676 -0.074245 4 8 0 1.177306 8.315296 4.492336 5 7 0 1.079655 11.286660 4.980767 6 7 0 2.365459 11.070305 5.325492 7 7 0 2.158589 13.025050 4.211877 8 7 0 -0.480508 7.326301 6.511775 9 7 0 3.577047 4.015031 12.028605 10 6 0 2.968317 12.140073 4.844101 11 6 0 0.977266 12.448356 4.315575 12 6 0 0.046923 10.313797 5.240857 13 6 0 0.063483 9.133605 4.239504 14 6 0 -1.258132 8.319262 4.395882 15 6 0 -1.262513 7.089588 3.487091 16 6 0 -1.427899 7.895379 5.824324 17 6 0 -2.170530 7.374853 8.072290 18 6 0 -0.877206 7.027840 7.795475 19 6 0 2.820727 4.525170 11.313081 20 6 0 0.069098 6.385312 8.712489 21 6 0 -0.209377 6.270723 10.078592 22 6 0 0.686358 5.659823 10.934073 23 6 0 1.889806 5.153213 10.432564 24 6 0 2.181370 5.264863 9.070392 25 6 0 1.275708 5.875505 8.223222 26 6 0 0.192754 9.629653 2.811895 27 6 0 1.221329 9.171602 1.995007 28 6 0 1.317698 9.627940 0.693627 29 6 0 0.424061 10.533394 0.153383 30 6 0 -0.604300 11.000365 0.960187 31 6 0 -0.697941 10.542415 2.259046 32 1 0 4.029013 12.289420 4.960262 33 1 0 0.037499 12.824268 3.946818 34 1 0 0.991856 7.854061 5.328286 35 1 0 -2.085135 8.975086 4.125314 36 1 0 -2.727362 7.232219 8.982016 37 1 0 -1.127588 6.672495 10.482509 38 1 0 0.464477 5.577915 11.988010 39 1 0 3.110682 4.872341 8.683992 40 1 0 1.494909 5.956717 7.169182 41 1 0 1.937667 8.464714 2.381694 42 1 0 0.534550 10.864836 -0.868150 43 1 0 -1.328842 11.713586 0.596344 44 1 0 -0.907546 10.831519 5.209451 45 1 0 0.199149 9.921030 6.243299 46 1 0 -0.412093 6.452174 3.721657 47 1 0 -2.178043 6.518124 3.627608 48 1 0 -1.197683 7.387417 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849540 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382616 3.401932 5.619256 3.012823 0.000000 6 N 6.201986 4.665512 5.724640 3.113828 1.348680 7 N 7.487709 4.498753 5.767250 4.819061 2.185702 8 N 2.551101 5.225475 7.390730 2.793670 4.523553 9 N 9.328374 12.568322 13.214638 9.002577 10.430032 10 C 7.364394 5.126739 5.782061 4.237968 2.077026 11 C 6.297028 3.287905 5.641476 4.141672 1.342573 12 C 3.966852 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789334 2.437351 3.822668 15 C 3.752967 3.991136 5.463736 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955947 4.301186 17 C 1.711870 6.243469 9.474306 4.990843 5.951760 18 C 2.538386 6.275023 8.760670 4.097474 5.467123 19 C 8.171589 11.458489 12.308217 7.974237 9.425883 20 C 3.975443 7.546957 9.488469 4.771023 6.242610 21 C 4.688198 8.631953 10.857601 6.108144 7.266983 22 C 6.059623 9.846568 11.669389 6.984881 8.201087 23 C 6.749036 10.107800 11.256601 6.767034 8.246066 24 C 6.283988 9.205551 9.944419 5.592127 7.362122 25 C 4.971897 7.896548 8.988461 4.458898 6.311303 26 C 5.204113 2.363733 3.615437 2.349629 2.869890 27 C 6.352221 3.613478 2.343370 2.640425 3.661735 28 C 7.503057 4.066521 1.344068 4.021558 4.602997 29 C 7.740924 3.611721 2.347430 4.930907 4.929590 30 C 6.833828 2.344127 3.602726 4.781191 4.368379 31 C 5.531209 1.355778 4.055056 3.669359 3.334894 32 H 8.283881 6.172142 6.164082 4.913741 3.115231 33 H 6.208959 2.657557 5.894063 4.682689 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451263 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132762 10.547840 6.047869 6.851413 37 H 4.410473 8.649338 11.383087 6.625218 7.512097 38 H 6.753044 10.705008 12.721868 8.011649 9.059231 39 H 7.106786 9.642640 9.787603 5.758634 7.680002 40 H 4.915174 7.283317 7.966993 3.581798 5.776667 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764870 4.498131 2.587613 5.970602 5.889389 43 H 7.269892 2.557584 4.499277 5.745250 5.020587 44 H 3.696832 2.323796 6.411204 3.345480 2.051442 45 H 3.624962 3.890335 6.706617 2.569250 2.057722 46 H 4.223791 4.805378 5.409642 2.567365 5.213725 47 H 3.538327 4.576948 6.401332 3.903326 5.931490 48 H 4.648427 3.724849 4.678740 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688056 0.000000 9 N 9.806965 12.012231 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862963 0.000000 11 C 2.201372 1.318656 5.760542 11.720523 2.082946 12 C 2.440303 3.587315 3.289156 9.910084 3.468032 13 C 3.198323 4.419680 2.953894 9.960674 4.224032 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691046 6.889047 3.133094 10.287454 6.726723 16 C 4.971776 6.463467 1.301534 8.865647 6.189102 17 C 6.463472 8.097456 2.300813 7.744384 7.715976 18 C 5.740838 7.617398 1.376349 6.843739 7.045111 19 C 8.882414 11.095651 6.465062 1.159412 9.992809 20 C 6.220465 8.289005 2.455742 5.377784 7.515795 21 C 7.228950 9.254541 3.729603 4.819513 8.482152 22 C 7.971755 10.079780 4.867797 3.501345 9.180890 23 C 7.830735 10.036684 5.070827 2.586424 9.011678 24 C 6.910956 9.155664 4.228669 3.501574 8.108596 25 C 6.047341 8.245384 2.849237 4.820629 7.316297 26 C 3.621366 4.165714 4.409968 11.310401 4.258617 27 C 4.000779 4.543350 5.167453 11.524440 4.470025 28 C 4.963102 4.962412 6.510140 12.848779 5.124626 29 C 5.550497 5.068364 7.178637 13.908677 5.572925 30 C 5.280175 4.722965 6.658393 13.740030 5.398826 31 C 4.366484 4.258731 5.336325 12.503062 4.761982 32 H 2.094528 2.144695 6.882988 10.891799 1.077439 33 H 3.224364 2.146997 6.088922 12.467812 3.140531 34 H 3.497288 5.417266 1.961385 8.143442 4.744548 35 H 5.063414 5.866762 3.314893 10.914416 6.005929 36 H 7.351047 8.954531 3.340553 7.705684 8.581966 37 H 7.624758 9.511821 4.075894 5.620153 8.857906 38 H 8.841337 10.899454 5.825719 3.483151 10.018313 39 H 7.088698 9.347350 4.861799 3.484095 8.221007 40 H 5.505073 7.690738 2.492030 5.632001 6.768370 41 H 3.954497 4.918845 4.919463 10.749425 4.542461 42 H 6.461861 5.754190 8.247112 14.916532 6.338711 43 H 6.035438 5.191742 7.413519 14.629836 6.057301 44 H 3.283755 3.899733 3.763636 10.633764 4.107080 45 H 2.618416 4.195357 2.695669 8.930889 3.814472 46 H 5.622652 7.074703 2.924643 9.531961 6.711129 47 H 6.651960 7.841418 3.442847 10.486338 7.718238 48 H 5.879922 6.795551 4.132817 11.228168 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866805 3.896902 2.549980 1.529058 0.000000 16 C 5.365700 2.892107 2.503813 1.499648 2.477763 17 C 7.054216 4.644514 4.772240 3.903890 4.682939 18 C 6.703042 4.263520 4.238405 3.656516 4.326020 19 C 10.730345 8.835955 8.881191 8.881434 9.192127 20 C 7.544410 5.242683 5.249833 4.912718 5.438196 21 C 8.531332 6.309978 6.508878 6.131035 6.725141 22 C 9.485427 7.381130 7.567853 7.321312 7.829424 23 C 9.563964 7.548621 7.585050 7.508323 7.869324 24 C 8.698317 6.686774 6.541414 6.558244 6.809053 25 C 7.652525 5.486607 5.287222 5.200079 5.508856 26 C 3.289620 2.527682 1.516853 2.516190 3.004268 27 C 4.022652 3.635846 2.525830 3.555054 3.567992 28 C 4.603168 4.771013 3.793503 4.696193 4.572106 29 C 4.614864 5.106158 4.334260 5.072569 5.081136 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707944 32 H 3.123147 4.454084 5.118993 6.635857 7.563646 33 H 1.077243 2.824373 3.702341 4.709076 5.898130 34 H 4.704609 2.636446 1.919520 2.479563 3.009418 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584716 5.821984 4.936894 5.688614 37 H 8.707586 6.489490 6.815484 6.306815 7.009141 38 H 10.311750 8.253909 8.534816 8.253653 8.805298 39 H 9.001696 7.131006 6.870027 7.025360 7.144844 40 H 7.110022 4.979885 4.552429 4.566404 4.737569 41 H 4.531189 3.894719 2.722396 3.780376 3.654316 42 H 5.438248 6.153161 5.413612 6.115855 6.037388 43 H 4.437420 5.042185 4.676268 5.095383 5.453639 44 H 2.639259 1.086292 2.183255 2.663877 4.134558 45 H 3.272455 1.087350 2.157229 2.846451 4.213099 46 H 6.183629 4.175021 2.772078 2.157864 1.088362 47 H 6.752550 4.686169 3.498514 2.163464 1.088353 48 H 5.818363 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763908 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479089 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258272 6.734839 27 C 4.828128 7.187933 6.530313 10.534415 7.363125 28 C 6.071582 8.466924 7.874920 11.877295 8.739324 29 C 6.522917 8.911643 8.507866 12.898900 9.517924 30 C 5.829158 8.135074 7.910538 12.682325 9.047119 31 C 4.500094 6.782018 6.560215 11.426452 7.714712 32 H 7.059185 8.501296 7.732635 10.104546 8.038572 33 H 5.474154 7.182690 7.017651 11.440420 8.010791 34 H 2.470420 4.214248 3.203600 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721969 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756310 4.032636 2.677027 4.580286 2.144395 41 H 4.847977 7.102673 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579874 13.921220 10.586379 43 H 6.474588 8.684631 8.601610 13.555098 9.809004 44 H 3.044627 4.662566 4.599611 9.535426 5.744029 45 H 2.631746 3.929836 3.455190 7.854340 4.314523 46 H 2.745162 4.782410 4.140497 8.473145 5.014421 47 H 2.699093 4.526503 4.395805 9.382221 5.560872 48 H 3.427876 5.713617 5.374982 10.150569 6.475067 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999617 7.885098 6.674494 27 C 8.706684 9.619027 9.369454 8.139125 7.046833 28 C 10.083671 11.000513 10.733004 9.484332 8.412926 29 C 10.820415 11.834010 11.694286 10.505170 9.356470 30 C 10.279629 11.387081 11.407703 10.316558 9.085719 31 C 8.923639 10.050477 10.126517 9.085011 7.826029 32 H 8.965822 9.529498 9.243796 8.345739 7.704927 33 H 8.978226 10.028560 10.214746 9.380394 8.252641 34 H 5.149303 6.027675 5.844189 4.703429 3.517941 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235143 5.267313 5.289041 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286472 9.087154 8.705449 7.418700 6.423833 42 H 11.894976 12.899910 12.734422 11.525898 10.396912 43 H 10.990495 12.148157 12.253547 11.212364 9.951690 44 H 6.707968 7.877707 8.206659 7.445531 6.197700 45 H 5.310471 6.355991 6.568131 5.796684 4.630912 46 H 6.362754 7.338485 7.212649 6.061742 4.842035 47 H 6.749225 7.894676 8.044738 7.085128 5.784550 48 H 7.780711 8.868342 8.852766 7.736746 6.467201 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138747 5.137764 5.713044 6.259824 6.255386 33 H 3.393776 4.307318 4.736948 4.448335 3.557878 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234996 8.256613 9.528871 9.938510 9.113510 37 H 8.326248 9.154269 10.513624 11.135754 10.472770 38 H 10.034516 10.646479 12.028873 12.830309 12.335240 39 H 8.101102 8.172870 9.469764 10.584741 10.536172 40 H 5.845684 6.097738 7.445944 8.444769 8.270228 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236972 4.263416 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360042 3.611741 4.716633 5.485261 5.324350 47 H 3.995958 4.611080 5.522626 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931945 4.152748 0.000000 34 H 4.416209 5.388152 5.246161 0.000000 35 H 2.804244 7.004624 4.399277 3.488798 0.000000 36 H 7.763651 9.348711 8.016775 5.250620 5.199769 37 H 9.098694 9.414648 9.050800 5.696855 6.828818 38 H 10.984090 10.350820 10.832946 7.057684 8.936627 39 H 9.377381 8.350004 9.752867 4.963954 8.038071 40 H 7.067294 7.169668 7.724696 2.691073 5.585015 41 H 3.358320 5.064693 5.006592 3.154340 4.414026 42 H 3.376735 6.943421 5.222102 6.904326 5.947149 43 H 2.129379 6.934116 3.784994 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533710 2.451206 45 H 4.131001 4.682234 3.705232 2.395411 3.255553 46 H 4.353276 7.438482 6.391902 2.552962 3.054030 47 H 4.500953 8.579707 6.691634 3.837355 2.508586 48 H 3.199573 7.595330 5.774872 3.652642 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263635 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304015 4.943497 4.291477 0.000000 40 H 4.768736 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844831 10.138304 7.348473 5.422741 42 H 10.993714 12.213758 13.900982 11.566757 9.466289 43 H 9.610307 11.099070 13.062638 11.485733 9.182446 44 H 5.522584 6.719452 8.685141 7.983132 5.777199 45 H 4.826463 5.503100 7.206577 6.318486 4.272239 46 H 5.800028 6.802176 8.358546 6.287335 3.970838 47 H 5.429675 6.936639 8.818346 7.499749 5.133079 48 H 6.718204 8.072416 9.857034 7.990531 5.625129 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715537 0.000000 45 H 4.478313 7.181641 6.118506 1.767090 0.000000 46 H 3.371526 6.436929 6.187930 4.651631 4.331889 47 H 4.720232 6.816444 6.074745 4.766735 4.906389 48 H 3.315817 5.104013 4.705298 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468848498 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070328290 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 -0.000010 0.000012 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 4.00D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 3555 3307. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000215 0.000005686 0.000002195 2 9 0.000002918 0.000004297 0.000001981 3 9 -0.000002700 -0.000002428 -0.000001309 4 8 -0.000001123 -0.000001335 -0.000000594 5 7 0.000004647 -0.000001265 -0.000000041 6 7 0.000004601 -0.000003711 -0.000000717 7 7 0.000007355 -0.000003152 -0.000000359 8 7 -0.000001434 0.000001275 0.000000248 9 7 -0.000003574 -0.000007517 -0.000003251 10 6 0.000006257 -0.000004649 -0.000001111 11 6 0.000006494 -0.000000861 0.000000527 12 6 0.000003140 0.000000514 0.000000590 13 6 0.000000286 0.000000857 0.000000253 14 6 -0.000001134 0.000003146 0.000001131 15 6 -0.000004047 0.000003405 0.000000817 16 6 -0.000001024 0.000003204 0.000001007 17 6 -0.000000249 0.000004071 0.000001536 18 6 -0.000001169 0.000001639 0.000000656 19 6 -0.000003466 -0.000005713 -0.000002923 20 6 -0.000001639 -0.000000226 -0.000000283 21 6 -0.000000827 -0.000000045 -0.000000070 22 6 -0.000001225 -0.000001918 -0.000000956 23 6 -0.000002636 -0.000004030 -0.000001758 24 6 -0.000003481 -0.000004260 -0.000001902 25 6 -0.000002860 -0.000002404 -0.000001255 26 6 0.000000125 0.000000898 0.000000279 27 6 -0.000001347 -0.000000819 -0.000000405 28 6 -0.000001368 -0.000000755 -0.000000406 29 6 -0.000000078 0.000001058 0.000000351 30 6 0.000001328 0.000002733 0.000001301 31 6 0.000001546 0.000002507 0.000001219 32 1 0.000006586 -0.000006694 -0.000001769 33 1 0.000006894 0.000000850 0.000001188 34 1 -0.000001319 -0.000001169 -0.000000649 35 1 -0.000000096 0.000004736 0.000001836 36 1 0.000000141 0.000004849 0.000001902 37 1 0.000000155 0.000001614 0.000000623 38 1 -0.000000787 -0.000001672 -0.000000791 39 1 -0.000004475 -0.000005858 -0.000002814 40 1 -0.000003534 -0.000002543 -0.000001430 41 1 -0.000002292 -0.000002251 -0.000001162 42 1 -0.000000180 0.000001055 0.000000369 43 1 0.000002410 0.000004166 0.000001886 44 1 0.000004113 0.000002339 0.000001413 45 1 0.000003149 0.000000082 0.000000409 46 1 -0.000005064 0.000001763 0.000000059 47 1 -0.000004996 0.000005043 0.000001331 48 1 -0.000004235 0.000003489 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007517 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000293 RMS 0.000000057 Search for a local minimum. Step number 256 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 256 DE= -1.50D-11 DEPred=-8.51D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 7.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-7.57767204D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005474 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56209 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85429 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 -0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21680 -0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15095 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 -0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09200 A50 2.07558 -0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09446 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 -0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 -0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 -0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00001 0.00001 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24373 D6 -0.85111 0.00000 0.00000 0.00002 0.00002 -0.85109 D7 -2.93437 -0.00000 0.00000 0.00002 0.00002 -2.93435 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08209 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00002 -0.00002 -1.34748 D15 2.79713 -0.00000 0.00000 -0.00002 -0.00002 2.79711 D16 0.75016 -0.00000 0.00000 -0.00002 -0.00002 0.75014 D17 1.70792 -0.00000 0.00000 -0.00002 -0.00002 1.70790 D18 -0.43067 -0.00000 0.00000 -0.00002 -0.00002 -0.43069 D19 -2.47765 0.00000 0.00000 -0.00002 -0.00002 -2.47767 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00179 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13868 -0.00000 0.00000 -0.00001 -0.00001 -3.13869 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 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0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-3.825905D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902567 8.103228 6.706974 2 9 0 -1.697982 11.030839 3.033300 3 9 0 2.321169 9.169690 -0.074225 4 8 0 1.177315 8.315322 4.492352 5 7 0 1.079623 11.286682 4.980773 6 7 0 2.365422 11.070351 5.325533 7 7 0 2.158552 13.025074 4.211880 8 7 0 -0.480506 7.326289 6.511770 9 7 0 3.577030 4.014961 12.028575 10 6 0 2.968277 12.140119 4.844139 11 6 0 0.977234 12.448367 4.315561 12 6 0 0.046898 10.313810 5.240853 13 6 0 0.063482 9.133614 4.239506 14 6 0 -1.258124 8.319253 4.395879 15 6 0 -1.262480 7.089572 3.487098 16 6 0 -1.427893 7.895381 5.824323 17 6 0 -2.170508 7.374903 8.072306 18 6 0 -0.877195 7.027854 7.795479 19 6 0 2.820716 4.525116 11.313056 20 6 0 0.069103 6.385312 8.712487 21 6 0 -0.209332 6.270792 10.078603 22 6 0 0.686398 5.659875 10.934078 23 6 0 1.889800 5.153177 10.432547 24 6 0 2.181325 5.264759 9.070361 25 6 0 1.275669 5.875419 8.223198 26 6 0 0.192758 9.629655 2.811895 27 6 0 1.221346 9.171613 1.995019 28 6 0 1.317719 9.627944 0.693637 29 6 0 0.424074 10.533382 0.153379 30 6 0 -0.604300 11.000343 0.960172 31 6 0 -0.697946 10.542400 2.259033 32 1 0 4.028968 12.289483 4.960324 33 1 0 0.037471 12.824258 3.946774 34 1 0 0.991859 7.854077 5.328297 35 1 0 -2.085133 8.975065 4.125300 36 1 0 -2.727331 7.232290 8.982042 37 1 0 -1.127506 6.672635 10.482535 38 1 0 0.464549 5.578021 11.988026 39 1 0 3.110602 4.872169 8.683945 40 1 0 1.494837 5.956579 7.169147 41 1 0 1.937692 8.464738 2.381716 42 1 0 0.534566 10.864820 -0.868155 43 1 0 -1.328850 11.713552 0.596319 44 1 0 -0.907576 10.831521 5.209434 45 1 0 0.199118 9.921048 6.243299 46 1 0 -0.412056 6.452169 3.721679 47 1 0 -2.178006 6.518100 3.627609 48 1 0 -1.197640 7.387393 2.442124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849516 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647038 4.215471 4.784556 0.000000 5 N 5.382563 3.401940 5.619260 3.012819 0.000000 6 N 6.201927 4.665527 5.724671 3.113836 1.348680 7 N 7.487656 4.498765 5.767246 4.819052 2.185702 8 N 2.551101 5.225484 7.390726 2.793672 4.523568 9 N 9.328372 12.568343 13.214620 9.002576 10.430076 10 C 7.364336 5.126754 5.782084 4.237968 2.077026 11 C 6.296979 3.287911 5.641462 4.141660 1.342573 12 C 3.966802 2.903795 5.893332 2.414964 1.442444 13 C 3.993437 2.856073 4.868955 1.405047 2.493536 14 C 2.844648 3.066398 5.789336 2.437352 3.822669 15 C 3.752997 3.991137 5.463740 2.909570 5.033115 16 C 1.731165 4.206406 7.104379 2.955944 4.301179 17 C 1.711870 6.243455 9.474302 4.990829 5.951718 18 C 2.538385 6.275024 8.760664 4.097466 5.467113 19 C 8.171587 11.458508 12.308200 7.974235 9.425921 20 C 3.975442 7.546965 9.488460 4.771018 6.242617 21 C 4.688199 8.631941 10.857576 6.108116 7.266940 22 C 6.059625 9.846564 11.669362 6.984857 8.201062 23 C 6.749035 10.107816 11.256585 6.767031 8.246097 24 C 6.283984 9.205585 9.944420 5.592149 7.362203 25 C 4.971893 7.896581 8.988465 4.458924 6.311380 26 C 5.204100 2.363733 3.615437 2.349630 2.869895 27 C 6.352214 3.613478 2.343370 2.640426 3.661739 28 C 7.503052 4.066521 1.344068 4.021558 4.603003 29 C 7.740917 3.611721 2.347430 4.930908 4.929598 30 C 6.833816 2.344127 3.602726 4.781191 4.368389 31 C 5.531193 1.355778 4.055056 3.669359 3.334902 32 H 8.283821 6.172160 6.164119 4.913744 3.115231 33 H 6.208917 2.657552 5.894029 4.682671 2.125882 34 H 4.138766 4.753322 5.717092 0.972596 3.451268 35 H 2.844880 2.359779 6.090105 3.348665 4.011370 36 H 2.442370 7.132745 10.547835 6.047853 6.851360 37 H 4.410476 8.649306 11.383050 6.625172 7.512006 38 H 6.753047 10.704993 12.721832 8.011615 9.059179 39 H 7.106782 9.642690 9.787616 5.758676 7.680126 40 H 4.915167 7.283367 7.967016 3.581859 5.776797 41 H 6.501280 4.497505 2.583729 2.248396 3.931252 42 H 8.764864 4.498131 2.587612 5.970603 5.889398 43 H 7.269878 2.557583 4.499277 5.745251 5.020597 44 H 3.696782 2.323796 6.411203 3.345479 2.051443 45 H 3.624901 3.890336 6.706619 2.569249 2.057721 46 H 4.223816 4.805381 5.409652 2.567368 5.213726 47 H 3.538377 4.576946 6.401334 3.903328 5.931490 48 H 4.648455 3.724853 4.678741 3.271834 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688069 0.000000 9 N 9.807002 12.012282 7.606815 0.000000 10 C 1.318931 1.355931 6.152077 10.863006 0.000000 11 C 2.201372 1.318656 5.760557 11.720574 2.082946 12 C 2.440303 3.587314 3.289174 9.910121 3.468032 13 C 3.198333 4.419677 2.953900 9.960683 4.224037 14 C 4.643585 5.818272 2.463262 10.008181 5.715105 15 C 5.691056 6.889046 3.133075 10.287415 6.726730 16 C 4.971767 6.463460 1.301534 8.865645 6.189093 17 C 6.463416 8.097412 2.300813 7.744382 7.715922 18 C 5.740817 7.617388 1.376348 6.843738 7.045092 19 C 8.882444 11.095695 6.465059 1.159412 9.992844 20 C 6.220460 8.289011 2.455741 5.377783 7.515792 21 C 7.228886 9.254493 3.729599 4.819513 8.482087 22 C 7.971709 10.079749 4.867793 3.501345 9.180844 23 C 7.830756 10.036717 5.070825 2.586423 9.011702 24 C 6.911043 9.155755 4.228669 3.501573 8.108688 25 C 6.047424 8.245466 2.849239 4.820629 7.316381 26 C 3.621388 4.165715 4.409971 11.310405 4.258633 27 C 4.000805 4.543346 5.167452 11.524433 4.470043 28 C 4.963133 4.962412 6.510138 12.848770 5.124650 29 C 5.550527 5.068370 7.178638 13.908674 5.572953 30 C 5.280202 4.722976 6.658396 13.740037 5.398852 31 C 4.366506 4.258740 5.336330 12.503072 4.762002 32 H 2.094528 2.144695 6.882996 10.891838 1.077439 33 H 3.224364 2.146997 6.088938 12.467866 3.140531 34 H 3.497299 5.417266 1.961384 8.143442 4.744554 35 H 5.063420 5.866766 3.314895 10.914416 6.005935 36 H 7.350979 8.954476 3.340554 7.705682 8.581898 37 H 7.624639 9.511718 4.075886 5.620154 8.857784 38 H 8.841256 10.899390 5.825715 3.483151 10.018229 39 H 7.088842 9.347493 4.861801 3.484094 8.221160 40 H 5.505224 7.690876 2.492034 5.632002 6.768520 41 H 3.954520 4.918836 4.919460 10.749411 4.542473 42 H 6.461892 5.754197 8.247112 14.916527 6.338741 43 H 6.035463 5.191757 7.413523 14.629847 6.057328 44 H 3.283753 3.899735 3.763657 10.633807 4.107080 45 H 2.618408 4.195357 2.695689 8.930934 3.814468 46 H 5.622663 7.074702 2.924616 9.531909 6.711136 47 H 6.651968 7.841417 3.442827 10.486294 7.718243 48 H 5.879935 6.795551 4.132799 11.228126 6.761135 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439232 1.547848 0.000000 14 C 4.696047 2.528897 1.560217 0.000000 15 C 5.866801 3.896901 2.549980 1.529057 0.000000 16 C 5.365695 2.892100 2.503810 1.499647 2.477764 17 C 7.054180 4.644480 4.772225 3.903890 4.682955 18 C 6.703037 4.263516 4.238401 3.656514 4.326014 19 C 10.730390 8.835989 8.881199 8.881427 9.192091 20 C 7.544422 5.242693 5.249834 4.912715 5.438179 21 C 8.531297 6.309950 6.508857 6.131028 6.725136 22 C 9.485409 7.381117 7.567838 7.321305 7.829411 23 C 9.564000 7.548649 7.585055 7.508317 7.869292 24 C 8.698401 6.686840 6.541441 6.558241 6.809006 25 C 7.652603 5.486672 5.287251 5.200077 5.508812 26 C 3.289613 2.527682 1.516853 2.516191 3.004270 27 C 4.022639 3.635847 2.525830 3.555056 3.567995 28 C 4.603156 4.771014 3.793503 4.696194 4.572110 29 C 4.614857 5.106159 4.334260 5.072570 5.081139 30 C 3.982042 4.384018 3.832055 4.406792 4.702413 31 C 3.266228 3.081930 2.546905 3.134054 3.707946 32 H 3.123146 4.454084 5.119001 6.635862 7.563656 33 H 1.077243 2.824372 3.702327 4.709069 5.898118 34 H 4.704609 2.636453 1.919522 2.479560 3.009406 35 H 4.634449 2.753589 2.157482 1.089609 2.153867 36 H 7.918794 5.584675 5.821968 4.936896 5.688634 37 H 8.707502 6.489423 6.815444 6.306806 7.009151 38 H 10.311703 8.253876 8.534790 8.253644 8.805293 39 H 9.001823 7.131102 6.870071 7.025358 7.144784 40 H 7.110146 4.979991 4.552485 4.566403 4.737505 41 H 4.531173 3.894718 2.722396 3.780377 3.654319 42 H 5.438243 6.153162 5.413612 6.115856 6.037391 43 H 4.437424 5.042187 4.676268 5.095383 5.453641 44 H 2.639263 1.086292 2.183255 2.663878 4.134559 45 H 3.272458 1.087350 2.157228 2.846447 4.213095 46 H 6.183625 4.175021 2.772080 2.157864 1.088362 47 H 6.752547 4.686168 3.498514 2.163463 1.088353 48 H 5.818359 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715929 6.598186 5.684329 0.000000 20 C 3.586474 2.530806 1.466031 4.218371 0.000000 21 C 4.714136 3.015045 2.496365 3.708429 1.398897 22 C 5.964672 4.392376 3.763907 2.446755 2.417184 23 C 6.305751 5.195469 4.257324 1.427011 2.791361 24 C 5.521177 4.938347 3.753449 2.446543 2.417684 25 C 4.140543 3.761297 2.479087 3.709139 1.398283 26 C 3.835223 6.191999 5.722785 10.258275 6.734837 27 C 4.828127 7.187925 6.530308 10.534407 7.363119 28 C 6.071582 8.466917 7.874915 11.877286 8.739317 29 C 6.522916 8.911636 8.507862 12.898897 9.517921 30 C 5.829156 8.135065 7.910535 12.682331 9.047120 31 C 4.500092 6.782007 6.560213 11.426461 7.714714 32 H 7.059176 8.501237 7.732612 10.104577 8.038563 33 H 5.474149 7.182664 7.017652 11.440468 8.010808 34 H 2.470415 4.214233 3.203591 7.088303 3.802827 35 H 2.117631 4.259891 4.326772 9.774111 5.691208 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825379 2.718499 2.721968 4.570564 2.155806 38 H 6.851476 5.050264 4.634624 2.667530 3.396653 39 H 6.157531 5.876044 4.619402 2.667716 3.397224 40 H 3.756309 4.032628 2.677024 4.580286 2.144394 41 H 4.847976 7.102666 6.268736 9.801489 6.920571 42 H 7.580110 9.971398 9.579871 13.921215 10.586375 43 H 6.474586 8.684621 8.601608 13.555108 9.809006 44 H 3.044624 4.662536 4.599612 9.535465 5.744045 45 H 2.631736 3.929790 3.455182 7.854381 4.314537 46 H 2.745159 4.782421 4.140484 8.473095 5.014394 47 H 2.699097 4.526533 4.395805 9.382180 5.560856 48 H 3.427877 5.713631 5.374975 10.150529 6.475049 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015527 9.053877 8.999619 7.885119 6.674517 27 C 8.706660 9.619005 9.369447 8.139136 7.046847 28 C 10.083647 11.000490 10.732995 9.484340 8.412936 29 C 10.820395 11.833992 11.694283 10.505184 9.356485 30 C 10.279613 11.387068 11.407707 10.316579 9.085740 31 C 8.923623 10.050466 10.126524 9.085036 7.826054 32 H 8.965746 9.529440 9.243816 8.345834 7.705013 33 H 8.978204 10.028555 10.214786 9.380473 8.252714 34 H 5.149277 6.027654 5.844188 4.703450 3.517966 35 H 6.802466 8.064201 8.377845 7.511502 6.139671 36 H 2.909852 4.235148 5.267311 5.289034 4.294293 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286445 9.087128 8.705436 7.418706 6.423843 42 H 11.894956 12.899891 12.734417 11.525909 10.396924 43 H 10.990480 12.148148 12.253555 11.212388 9.951713 44 H 6.707950 7.877704 8.206693 7.445596 6.197763 45 H 5.310439 6.355978 6.568166 5.796763 4.630991 46 H 6.362741 7.338462 7.212605 6.061680 4.841975 47 H 6.749234 7.894672 8.044703 7.085067 5.784492 48 H 7.780704 8.868326 8.852732 7.736698 6.467158 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382136 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138768 5.137790 5.713080 6.259862 6.255419 33 H 3.393752 4.307288 4.736915 4.448305 3.557855 34 H 3.181747 3.591561 4.973215 5.854983 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234983 8.256604 9.528864 9.938503 9.113500 37 H 8.326210 9.154230 10.513587 11.135719 10.472736 38 H 10.034489 10.646447 12.028840 12.830281 12.335217 39 H 8.101139 8.172896 9.469786 10.584768 10.536208 40 H 5.845728 6.097774 7.445974 8.444801 8.270266 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236971 4.263415 45 H 3.443760 4.433338 5.668856 6.124759 5.451769 46 H 3.360048 3.611750 4.716642 5.485270 5.324357 47 H 3.995959 4.611082 5.522628 5.913001 5.448144 48 H 2.664146 3.038888 3.795301 4.214921 3.949891 31 32 33 34 35 31 C 0.000000 32 H 5.717778 0.000000 33 H 2.931925 4.152748 0.000000 34 H 4.416209 5.388160 5.246157 0.000000 35 H 2.804243 7.004632 4.399273 3.488796 0.000000 36 H 7.763638 9.348636 8.016742 5.250604 5.199772 37 H 9.098659 9.414512 9.050735 5.696814 6.828812 38 H 10.984068 10.350720 10.832916 7.057654 8.936624 39 H 9.377422 8.350168 9.752981 4.963992 8.038076 40 H 7.067338 7.169825 7.724805 2.691136 5.585020 41 H 3.358320 5.064714 5.006562 3.154337 4.414027 42 H 3.376735 6.943463 5.222073 6.904325 5.947149 43 H 2.129379 6.934150 3.784976 6.532446 4.530450 44 H 2.971935 5.153366 2.541343 3.533717 2.451207 45 H 4.131001 4.682228 3.705237 2.395420 3.255550 46 H 4.353281 7.438493 6.391891 2.552948 3.054030 47 H 4.500952 8.579716 6.691624 3.837345 2.508585 48 H 3.199576 7.595344 5.774857 3.652628 2.478190 36 37 38 39 40 36 H 0.000000 37 H 2.263655 0.000000 38 H 4.686218 2.449351 0.000000 39 H 6.304006 4.943497 4.291477 0.000000 40 H 4.768724 4.285786 4.942307 2.466020 0.000000 41 H 8.175919 8.844792 10.138268 7.348494 5.422774 42 H 10.993708 12.213724 13.900954 11.566781 9.466317 43 H 9.610296 11.099038 13.062618 11.485771 9.182484 44 H 5.522548 6.719397 8.685119 7.983223 5.777293 45 H 4.826410 5.503021 7.206541 6.318598 4.272365 46 H 5.800043 6.802179 8.358532 6.287256 3.970753 47 H 5.429712 6.936674 8.818356 7.499666 5.132988 48 H 6.718224 8.072423 9.857025 7.990471 5.625069 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715536 0.000000 45 H 4.478314 7.181643 6.118507 1.767090 0.000000 46 H 3.371536 6.436937 6.187935 4.651632 4.331884 47 H 4.720235 6.816444 6.074744 4.766735 4.906384 48 H 3.315815 5.104016 4.705302 4.427658 4.776952 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6470021047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071500812 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000000 0.000022 -0.000026 Rot= 1.000000 -0.000001 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 362. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2577 502. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1115. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1212 314. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000049 0.000005704 0.000002226 2 9 0.000002868 0.000004269 0.000002047 3 9 -0.000002796 -0.000002410 -0.000001212 4 8 -0.000000973 -0.000001349 -0.000000754 5 7 0.000004883 -0.000001282 0.000000345 6 7 0.000004553 -0.000003742 -0.000001150 7 7 0.000007554 -0.000002940 -0.000000158 8 7 -0.000001506 0.000001242 0.000000388 9 7 -0.000003652 -0.000007424 -0.000003341 10 6 0.000006190 -0.000004754 -0.000000982 11 6 0.000006319 -0.000001127 0.000000233 12 6 0.000003166 0.000000706 0.000000652 13 6 0.000000166 0.000000637 0.000000441 14 6 -0.000001107 0.000003241 0.000001016 15 6 -0.000004066 0.000003351 0.000000794 16 6 -0.000000694 0.000003105 0.000001304 17 6 -0.000000263 0.000003966 0.000001467 18 6 -0.000001003 0.000001835 0.000000371 19 6 -0.000003135 -0.000005971 -0.000002572 20 6 -0.000001616 -0.000000252 -0.000000359 21 6 -0.000000920 -0.000000032 -0.000000105 22 6 -0.000001463 -0.000001885 -0.000000853 23 6 -0.000002618 -0.000004003 -0.000001910 24 6 -0.000003411 -0.000004179 -0.000002073 25 6 -0.000002950 -0.000002315 -0.000001296 26 6 0.000000190 0.000000807 0.000000473 27 6 -0.000001153 -0.000000906 -0.000000598 28 6 -0.000001366 -0.000000685 -0.000000519 29 6 -0.000000046 0.000000970 0.000000445 30 6 0.000001435 0.000002745 0.000001118 31 6 0.000001296 0.000002808 0.000001148 32 1 0.000006589 -0.000006705 -0.000001796 33 1 0.000006800 0.000000957 0.000001159 34 1 -0.000001345 -0.000001209 -0.000000554 35 1 -0.000000153 0.000004803 0.000001801 36 1 0.000000098 0.000004872 0.000001871 37 1 0.000000149 0.000001511 0.000000622 38 1 -0.000000806 -0.000001730 -0.000000739 39 1 -0.000004428 -0.000005816 -0.000002794 40 1 -0.000003506 -0.000002501 -0.000001372 41 1 -0.000002300 -0.000002288 -0.000001142 42 1 -0.000000196 0.000001049 0.000000415 43 1 0.000002438 0.000004149 0.000001918 44 1 0.000004018 0.000002360 0.000001382 45 1 0.000003103 0.000000068 0.000000406 46 1 -0.000005037 0.000001777 0.000000079 47 1 -0.000005003 0.000005048 0.000001343 48 1 -0.000004254 0.000003527 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007554 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000283 RMS 0.000000064 Search for a local minimum. Step number 257 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 257 DE= 1.18D-11 DEPred=-3.83D-11 R=-3.09D-01 Trust test=-3.09D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-9.85152817D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47025 0.52975 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 -0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 -0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 -0.00000 0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 -0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 -0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 0.00000 2.72582 R10 2.49242 -0.00000 -0.00000 0.00000 -0.00000 2.49242 R11 2.56234 -0.00000 -0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 -0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 0.00000 2.60092 R15 2.19097 -0.00000 -0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 -0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 -0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 -0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 -0.00000 0.00000 2.58398 R30 2.03355 -0.00000 -0.00000 0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 -0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 -0.00000 0.00000 -0.00000 2.64237 R35 2.60987 0.00000 -0.00000 0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 -0.00000 0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 -0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 -0.00000 0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 -0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 0.00000 2.62292 R49 2.04020 -0.00000 -0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000173 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-3.520128D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902579 8.103202 6.706966 2 9 0 -1.697973 11.030851 3.033312 3 9 0 2.321151 9.169683 -0.074235 4 8 0 1.177310 8.315309 4.492344 5 7 0 1.079640 11.286670 4.980770 6 7 0 2.365441 11.070326 5.325513 7 7 0 2.158573 13.025061 4.211879 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577040 4.014998 12.028590 10 6 0 2.968299 12.140094 4.844121 11 6 0 0.977252 12.448361 4.315568 12 6 0 0.046910 10.313804 5.240855 13 6 0 0.063482 9.133610 4.239505 14 6 0 -1.258128 8.319258 4.395881 15 6 0 -1.262498 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824324 17 6 0 -2.170520 7.374876 8.072298 18 6 0 -0.877201 7.027847 7.795477 19 6 0 2.820722 4.525145 11.313069 20 6 0 0.069100 6.385312 8.712488 21 6 0 -0.209356 6.270756 10.078597 22 6 0 0.686378 5.659847 10.934075 23 6 0 1.889803 5.153196 10.432556 24 6 0 2.181349 5.264814 9.070377 25 6 0 1.275690 5.875465 8.223210 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221337 9.171607 1.995013 28 6 0 1.317708 9.627942 0.693632 29 6 0 0.424067 10.533388 0.153381 30 6 0 -0.604300 11.000354 0.960179 31 6 0 -0.697944 10.542407 2.259039 32 1 0 4.028992 12.289449 4.960294 33 1 0 0.037487 12.824263 3.946795 34 1 0 0.991857 7.854069 5.328291 35 1 0 -2.085134 8.975076 4.125307 36 1 0 -2.727347 7.232252 8.982028 37 1 0 -1.127549 6.672561 10.482522 38 1 0 0.464511 5.577964 11.988017 39 1 0 3.110645 4.872261 8.683969 40 1 0 1.494875 5.956653 7.169165 41 1 0 1.937679 8.464726 2.381705 42 1 0 0.534558 10.864827 -0.868152 43 1 0 -1.328846 11.713569 0.596332 44 1 0 -0.907560 10.831521 5.209442 45 1 0 0.199133 9.921039 6.243299 46 1 0 -0.412075 6.452172 3.721667 47 1 0 -2.178026 6.518113 3.627609 48 1 0 -1.197664 7.387406 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784555 0.000000 5 N 5.382592 3.401937 5.619258 3.012821 0.000000 6 N 6.201957 4.665521 5.724656 3.113832 1.348680 7 N 7.487684 4.498760 5.767247 4.819056 2.185702 8 N 2.551101 5.225480 7.390728 2.793671 4.523560 9 N 9.328373 12.568332 13.214628 9.002576 10.430052 10 C 7.364367 5.126748 5.782073 4.237968 2.077026 11 C 6.297006 3.287909 5.641468 4.141665 1.342573 12 C 3.966829 2.903794 5.893332 2.414965 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752981 3.991136 5.463738 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301182 17 C 1.711870 6.243463 9.474304 4.990836 5.951740 18 C 2.538386 6.275024 8.760667 4.097470 5.467118 19 C 8.171588 11.458499 12.308208 7.974236 9.425900 20 C 3.975442 7.546961 9.488464 4.771020 6.242613 21 C 4.688199 8.631948 10.857589 6.108131 7.266963 22 C 6.059624 9.846567 11.669375 6.984869 8.201075 23 C 6.749036 10.107808 11.256592 6.767032 8.246080 24 C 6.283986 9.205568 9.944418 5.592137 7.362160 25 C 4.971895 7.896564 8.988462 4.458910 6.311338 26 C 5.204107 2.363733 3.615437 2.349629 2.869893 27 C 6.352218 3.613478 2.343370 2.640425 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740921 3.611721 2.347430 4.930907 4.929594 30 C 6.833823 2.344127 3.602726 4.781191 4.368385 31 C 5.531202 1.355778 4.055056 3.669359 3.334899 32 H 8.283852 6.172152 6.164101 4.913742 3.115231 33 H 6.208941 2.657556 5.894045 4.682679 2.125883 34 H 4.138773 4.753321 5.717093 0.972596 3.451265 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442369 7.132755 10.547837 6.047861 6.851388 37 H 4.410475 8.649324 11.383069 6.625196 7.512054 38 H 6.753046 10.705002 12.721850 8.011633 9.059206 39 H 7.106784 9.642664 9.787608 5.758653 7.680059 40 H 4.915171 7.283340 7.967003 3.581826 5.776727 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764867 4.498131 2.587613 5.970603 5.889394 43 H 7.269886 2.557583 4.499277 5.745250 5.020592 44 H 3.696810 2.323796 6.411203 3.345480 2.051443 45 H 3.624933 3.890335 6.706618 2.569250 2.057722 46 H 4.223803 4.805379 5.409646 2.567366 5.213725 47 H 3.538350 4.576947 6.401333 3.903327 5.931490 48 H 4.648440 3.724850 4.678741 3.271837 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850195 6.688062 0.000000 9 N 9.806980 12.012254 7.606816 0.000000 10 C 1.318931 1.355931 6.152071 10.862981 0.000000 11 C 2.201372 1.318656 5.760549 11.720547 2.082946 12 C 2.440303 3.587315 3.289165 9.910102 3.468032 13 C 3.198328 4.419679 2.953897 9.960678 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691051 6.889047 3.133085 10.287435 6.726726 16 C 4.971771 6.463464 1.301534 8.865646 6.189098 17 C 6.463445 8.097436 2.300813 7.744383 7.715950 18 C 5.740827 7.617393 1.376349 6.843739 7.045101 19 C 8.882426 11.095670 6.465060 1.159412 9.992823 20 C 6.220461 8.289007 2.455742 5.377784 7.515792 21 C 7.228918 9.254518 3.729601 4.819513 8.482120 22 C 7.971732 10.079765 4.867796 3.501345 9.180867 23 C 7.830744 10.036698 5.070826 2.586423 9.011687 24 C 6.910996 9.155705 4.228669 3.501574 8.108638 25 C 6.047378 8.245421 2.849238 4.820629 7.316334 26 C 3.621377 4.165715 4.409970 11.310402 4.258625 27 C 4.000792 4.543348 5.167452 11.524435 4.470034 28 C 4.963118 4.962412 6.510139 12.848774 5.124638 29 C 5.550512 5.068368 7.178637 13.908675 5.572940 30 C 5.280189 4.722971 6.658394 13.740033 5.398840 31 C 4.366496 4.258737 5.336328 12.503067 4.761993 32 H 2.094528 2.144695 6.882991 10.891814 1.077439 33 H 3.224364 2.146997 6.088930 12.467838 3.140531 34 H 3.497292 5.417265 1.961384 8.143441 4.744550 35 H 5.063417 5.866764 3.314894 10.914416 6.005932 36 H 7.351014 8.954506 3.340553 7.705683 8.581933 37 H 7.624701 9.511773 4.075890 5.620153 8.857847 38 H 8.841297 10.899423 5.825717 3.483151 10.018272 39 H 7.088764 9.347416 4.861800 3.484094 8.221077 40 H 5.505143 7.690802 2.492032 5.632002 6.768439 41 H 3.954509 4.918840 4.919461 10.749417 4.542466 42 H 6.461877 5.754194 8.247112 14.916528 6.338727 43 H 6.035451 5.191751 7.413521 14.629841 6.057317 44 H 3.283754 3.899734 3.763647 10.633786 4.107080 45 H 2.618412 4.195357 2.695678 8.930911 3.814470 46 H 5.622657 7.074702 2.924631 9.531937 6.711132 47 H 6.651963 7.841418 3.442837 10.486317 7.718240 48 H 5.879929 6.795551 4.132809 11.228148 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503811 1.499648 2.477763 17 C 7.054200 4.644498 4.772233 3.903890 4.682946 18 C 6.703040 4.263519 4.238403 3.656515 4.326017 19 C 10.730366 8.835971 8.881195 8.881430 9.192110 20 C 7.544416 5.242688 5.249833 4.912716 5.438188 21 C 8.531316 6.309965 6.508868 6.131032 6.725138 22 C 9.485419 7.381124 7.567846 7.321308 7.829418 23 C 9.563981 7.548635 7.585052 7.508320 7.869309 24 C 8.698356 6.686805 6.541426 6.558243 6.809031 25 C 7.652561 5.486638 5.287235 5.200078 5.508835 26 C 3.289616 2.527682 1.516853 2.516190 3.004268 27 C 4.022644 3.635847 2.525830 3.555055 3.567993 28 C 4.603161 4.771013 3.793503 4.696193 4.572108 29 C 4.614860 5.106158 4.334260 5.072569 5.081137 30 C 3.982043 4.384017 3.832055 4.406792 4.702411 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635859 7.563651 33 H 1.077243 2.824373 3.702334 4.709073 5.898124 34 H 4.704609 2.636450 1.919521 2.479562 3.009413 35 H 4.634449 2.753589 2.157482 1.089609 2.153866 36 H 7.918819 5.584697 5.821977 4.936895 5.688623 37 H 8.707547 6.489459 6.815466 6.306811 7.009145 38 H 10.311728 8.253894 8.534804 8.253649 8.805296 39 H 9.001755 7.131052 6.870048 7.025359 7.144816 40 H 7.110079 4.979935 4.552455 4.566403 4.737539 41 H 4.531180 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037389 43 H 4.437423 5.042186 4.676268 5.095383 5.453639 44 H 2.639261 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183626 4.175021 2.772078 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446755 2.417184 23 C 6.305752 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446543 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722788 10.258273 6.734838 27 C 4.828128 7.187929 6.530310 10.534410 7.363122 28 C 6.071582 8.466921 7.874917 11.877290 8.739320 29 C 6.522917 8.911639 8.507864 12.898898 9.517923 30 C 5.829157 8.135070 7.910536 12.682327 9.047120 31 C 4.500093 6.782014 6.560215 11.426456 7.714713 32 H 7.059180 8.501267 7.732623 10.104557 8.038566 33 H 5.474152 7.182679 7.017652 11.440443 8.010800 34 H 2.470418 4.214240 3.203596 7.088303 3.802830 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718495 2.721968 4.570563 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756309 4.032632 2.677026 4.580286 2.144395 41 H 4.847976 7.102669 6.268739 9.801495 6.920575 42 H 7.580111 9.971402 9.579873 13.921216 10.586377 43 H 6.474587 8.684627 8.601609 13.555103 9.809005 44 H 3.044626 4.662553 4.599613 9.535446 5.744038 45 H 2.631741 3.929814 3.455187 7.854360 4.314530 46 H 2.745161 4.782415 4.140492 8.473121 5.014409 47 H 2.699095 4.526517 4.395805 9.382201 5.560864 48 H 3.427877 5.713623 5.374979 10.150550 6.475059 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782547 2.404166 1.382319 0.000000 26 C 8.015538 9.053885 8.999617 7.885108 6.674504 27 C 8.706673 9.619016 9.369450 8.139129 7.046839 28 C 10.083659 11.000501 10.732999 9.484335 8.412930 29 C 10.820405 11.834001 11.694284 10.505176 9.356476 30 C 10.279622 11.387075 11.407705 10.316567 9.085729 31 C 8.923632 10.050472 10.126520 9.085023 7.826041 32 H 8.965784 9.529468 9.243803 8.345781 7.704965 33 H 8.978217 10.028559 10.214765 9.380431 8.252676 34 H 5.149291 6.027665 5.844188 4.703438 3.517952 35 H 6.802467 8.064202 8.377845 7.511501 6.139669 36 H 2.909849 4.235146 5.267313 5.289038 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286459 9.087141 8.705442 7.418702 6.423837 42 H 11.894966 12.899901 12.734419 11.525903 10.396917 43 H 10.990488 12.148153 12.253551 11.212375 9.951701 44 H 6.707961 7.877708 8.206676 7.445563 6.197731 45 H 5.310456 6.355985 6.568148 5.796722 4.630950 46 H 6.362748 7.338474 7.212628 6.061713 4.842007 47 H 6.749229 7.894674 8.044721 7.085099 5.784522 48 H 7.780708 8.868334 8.852750 7.736724 6.467181 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138759 5.137777 5.713063 6.259844 6.255404 33 H 3.393764 4.307302 4.736930 4.448320 3.557866 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876676 4.949811 4.038893 36 H 7.234990 8.256609 9.528867 9.938507 9.113505 37 H 8.326231 9.154251 10.513606 11.135737 10.472755 38 H 10.034503 10.646464 12.028857 12.830295 12.335229 39 H 8.101118 8.172882 9.469773 10.584753 10.536189 40 H 5.845704 6.097754 7.445957 8.444783 8.270246 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360044 3.611745 4.716637 5.485264 5.324352 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038889 3.795301 4.214919 3.949889 31 32 33 34 35 31 C 0.000000 32 H 5.717767 0.000000 33 H 2.931935 4.152748 0.000000 34 H 4.416209 5.388155 5.246159 0.000000 35 H 2.804243 7.004628 4.399276 3.488797 0.000000 36 H 7.763645 9.348674 8.016761 5.250612 5.199770 37 H 9.098678 9.414582 9.050772 5.696835 6.828816 38 H 10.984080 10.350771 10.832933 7.057669 8.936625 39 H 9.377400 8.350078 9.752920 4.963972 8.038073 40 H 7.067315 7.169740 7.724747 2.691102 5.585017 41 H 3.358320 5.064703 5.006576 3.154338 4.414027 42 H 3.376735 6.943443 5.222087 6.904325 5.947149 43 H 2.129379 6.934135 3.784985 6.532446 4.530451 44 H 2.971935 5.153366 2.541341 3.533713 2.451207 45 H 4.131001 4.682231 3.705235 2.395416 3.255551 46 H 4.353278 7.438487 6.391896 2.552956 3.054030 47 H 4.500953 8.579711 6.691630 3.837350 2.508586 48 H 3.199574 7.595338 5.774864 3.652637 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844812 10.138286 7.348482 5.422755 42 H 10.993711 12.213742 13.900969 11.566767 9.466301 43 H 9.610303 11.099056 13.062629 11.485750 9.182463 44 H 5.522569 6.719428 8.685132 7.983176 5.777244 45 H 4.826438 5.503064 7.206561 6.318539 4.272299 46 H 5.800035 6.802178 8.358540 6.287298 3.970798 47 H 5.429692 6.936655 8.818350 7.499709 5.133036 48 H 6.718213 8.072419 9.857030 7.990503 5.625101 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371530 6.436932 6.187931 4.651631 4.331887 47 H 4.720233 6.816444 6.074745 4.766735 4.906386 48 H 3.315817 5.104014 4.705299 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704136 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469417443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070897226 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000000 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 566. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 566. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000104 0.000005697 0.000002187 2 9 0.000002901 0.000004296 0.000002006 3 9 -0.000002717 -0.000002431 -0.000001290 4 8 -0.000001080 -0.000001350 -0.000000645 5 7 0.000004689 -0.000001194 0.000000035 6 7 0.000004664 -0.000003746 -0.000000827 7 7 0.000007341 -0.000003098 -0.000000294 8 7 -0.000001489 0.000001254 0.000000354 9 7 -0.000003630 -0.000007470 -0.000003309 10 6 0.000006254 -0.000004715 -0.000001063 11 6 0.000006425 -0.000000918 0.000000427 12 6 0.000003097 0.000000536 0.000000604 13 6 0.000000267 0.000000844 0.000000312 14 6 -0.000001122 0.000003165 0.000001083 15 6 -0.000004036 0.000003373 0.000000805 16 6 -0.000000910 0.000003187 0.000001080 17 6 -0.000000171 0.000004005 0.000001521 18 6 -0.000001101 0.000001688 0.000000590 19 6 -0.000003179 -0.000005914 -0.000002645 20 6 -0.000001660 -0.000000217 -0.000000327 21 6 -0.000000837 -0.000000039 -0.000000149 22 6 -0.000001411 -0.000001860 -0.000000892 23 6 -0.000002717 -0.000003965 -0.000001858 24 6 -0.000003445 -0.000004214 -0.000002090 25 6 -0.000002951 -0.000002351 -0.000001243 26 6 0.000000135 0.000000883 0.000000326 27 6 -0.000001303 -0.000000839 -0.000000454 28 6 -0.000001400 -0.000000714 -0.000000434 29 6 -0.000000057 0.000001020 0.000000382 30 6 0.000001366 0.000002732 0.000001252 31 6 0.000001505 0.000002570 0.000001196 32 1 0.000006594 -0.000006700 -0.000001779 33 1 0.000006894 0.000000872 0.000001194 34 1 -0.000001318 -0.000001182 -0.000000615 35 1 -0.000000122 0.000004759 0.000001829 36 1 0.000000121 0.000004857 0.000001887 37 1 0.000000157 0.000001569 0.000000628 38 1 -0.000000785 -0.000001705 -0.000000761 39 1 -0.000004431 -0.000005851 -0.000002799 40 1 -0.000003511 -0.000002530 -0.000001403 41 1 -0.000002295 -0.000002265 -0.000001158 42 1 -0.000000187 0.000001054 0.000000387 43 1 0.000002415 0.000004167 0.000001894 44 1 0.000004112 0.000002333 0.000001404 45 1 0.000003139 0.000000084 0.000000408 46 1 -0.000005069 0.000001777 0.000000063 47 1 -0.000005004 0.000005043 0.000001337 48 1 -0.000004244 0.000003503 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000016 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= -1.55D-11 DEPred=-3.52D-11 R= 4.39D-01 Trust test= 4.39D-01 RLast= 7.95D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-2.40080379D-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= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000680 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 -0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000042 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-6.609806D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103207 6.706967 2 9 0 -1.697975 11.030848 3.033310 3 9 0 2.321155 9.169685 -0.074233 4 8 0 1.177312 8.315311 4.492345 5 7 0 1.079636 11.286673 4.980770 6 7 0 2.365438 11.070332 5.325515 7 7 0 2.158567 13.025065 4.211879 8 7 0 -0.480506 7.326294 6.511772 9 7 0 3.577036 4.014989 12.028588 10 6 0 2.968293 12.140101 4.844122 11 6 0 0.977246 12.448363 4.315567 12 6 0 0.046908 10.313805 5.240854 13 6 0 0.063483 9.133610 4.239505 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262493 7.089578 3.487095 16 6 0 -1.427895 7.895380 5.824323 17 6 0 -2.170517 7.374882 8.072299 18 6 0 -0.877199 7.027848 7.795478 19 6 0 2.820720 4.525138 11.313067 20 6 0 0.069101 6.385312 8.712488 21 6 0 -0.209350 6.270765 10.078598 22 6 0 0.686382 5.659854 10.934076 23 6 0 1.889802 5.153192 10.432555 24 6 0 2.181343 5.264801 9.070374 25 6 0 1.275685 5.875454 8.223208 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221339 9.171608 1.995014 28 6 0 1.317710 9.627943 0.693633 29 6 0 0.424068 10.533387 0.153381 30 6 0 -0.604300 11.000352 0.960178 31 6 0 -0.697944 10.542406 2.259038 32 1 0 4.028987 12.289458 4.960296 33 1 0 0.037481 12.824263 3.946794 34 1 0 0.991859 7.854070 5.328292 35 1 0 -2.085133 8.975073 4.125305 36 1 0 -2.727343 7.232260 8.982031 37 1 0 -1.127539 6.672579 10.482525 38 1 0 0.464519 5.577978 11.988020 39 1 0 3.110634 4.872238 8.683964 40 1 0 1.494866 5.956635 7.169161 41 1 0 1.937682 8.464729 2.381707 42 1 0 0.534559 10.864827 -0.868153 43 1 0 -1.328847 11.713566 0.596330 44 1 0 -0.907563 10.831519 5.209441 45 1 0 0.199132 9.921041 6.243299 46 1 0 -0.412071 6.452171 3.721670 47 1 0 -2.178021 6.518110 3.627609 48 1 0 -1.197658 7.387403 2.442122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647044 4.215471 4.784555 0.000000 5 N 5.382585 3.401936 5.619258 3.012821 0.000000 6 N 6.201952 4.665520 5.724657 3.113833 1.348680 7 N 7.487677 4.498759 5.767248 4.819056 2.185702 8 N 2.551101 5.225480 7.390728 2.793672 4.523562 9 N 9.328373 12.568335 13.214628 9.002577 10.430059 10 C 7.364361 5.126747 5.782074 4.237969 2.077026 11 C 6.296999 3.287908 5.641468 4.141666 1.342573 12 C 3.966823 2.903794 5.893332 2.414965 1.442444 13 C 3.993445 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066397 5.789335 2.437351 3.822668 15 C 3.752984 3.991137 5.463738 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955945 4.301182 17 C 1.711870 6.243460 9.474303 4.990835 5.951736 18 C 2.538386 6.275023 8.760667 4.097470 5.467117 19 C 8.171588 11.458500 12.308208 7.974236 9.425906 20 C 3.975442 7.546961 9.488464 4.771020 6.242615 21 C 4.688199 8.631946 10.857587 6.108128 7.266958 22 C 6.059624 9.846565 11.669373 6.984867 8.201073 23 C 6.749035 10.107809 11.256592 6.767033 8.246085 24 C 6.283986 9.205571 9.944421 5.592141 7.362171 25 C 4.971894 7.896567 8.988464 4.458914 6.311349 26 C 5.204105 2.363733 3.615437 2.349629 2.869893 27 C 6.352217 3.613478 2.343370 2.640425 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.603000 29 C 7.740919 3.611721 2.347430 4.930908 4.929594 30 C 6.833821 2.344127 3.602726 4.781191 4.368384 31 C 5.531199 1.355778 4.055056 3.669359 3.334898 32 H 8.283847 6.172152 6.164102 4.913743 3.115231 33 H 6.208934 2.657554 5.894045 4.682679 2.125883 34 H 4.138772 4.753321 5.717093 0.972596 3.451266 35 H 2.844880 2.359779 6.090105 3.348664 4.011369 36 H 2.442370 7.132752 10.547837 6.047860 6.851382 37 H 4.410475 8.649318 11.383065 6.625191 7.512043 38 H 6.753046 10.704999 12.721847 8.011629 9.059200 39 H 7.106784 9.642670 9.787612 5.758659 7.680076 40 H 4.915170 7.283347 7.967008 3.581835 5.776745 41 H 6.501282 4.497505 2.583729 2.248395 3.931252 42 H 8.764866 4.498131 2.587613 5.970603 5.889394 43 H 7.269883 2.557583 4.499277 5.745250 5.020592 44 H 3.696802 2.323796 6.411203 3.345480 2.051443 45 H 3.624927 3.890336 6.706618 2.569249 2.057722 46 H 4.223806 4.805380 5.409648 2.567366 5.213726 47 H 3.538356 4.576947 6.401333 3.903327 5.931490 48 H 4.648443 3.724851 4.678741 3.271836 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850198 6.688064 0.000000 9 N 9.806988 12.012263 7.606816 0.000000 10 C 1.318931 1.355931 6.152074 10.862990 0.000000 11 C 2.201372 1.318656 5.760551 11.720554 2.082946 12 C 2.440303 3.587314 3.289166 9.910106 3.468032 13 C 3.198328 4.419679 2.953898 9.960680 4.224035 14 C 4.643582 5.818272 2.463263 10.008184 5.715103 15 C 5.691051 6.889047 3.133083 10.287431 6.726727 16 C 4.971771 6.463463 1.301534 8.865646 6.189097 17 C 6.463440 8.097430 2.300813 7.744383 7.715945 18 C 5.740826 7.617392 1.376348 6.843738 7.045100 19 C 8.882434 11.095678 6.465060 1.159412 9.992832 20 C 6.220463 8.289009 2.455742 5.377784 7.515795 21 C 7.228913 9.254513 3.729600 4.819513 8.482115 22 C 7.971729 10.079762 4.867795 3.501345 9.180864 23 C 7.830749 10.036704 5.070826 2.586423 9.011694 24 C 6.911009 9.155719 4.228669 3.501574 8.108653 25 C 6.047391 8.245434 2.849238 4.820629 7.316348 26 C 3.621378 4.165715 4.409970 11.310404 4.258626 27 C 4.000793 4.543348 5.167453 11.524436 4.470035 28 C 4.963119 4.962412 6.510139 12.848774 5.124639 29 C 5.550513 5.068368 7.178638 13.908676 5.572940 30 C 5.280190 4.722971 6.658395 13.740035 5.398840 31 C 4.366496 4.258736 5.336328 12.503068 4.761993 32 H 2.094528 2.144695 6.882993 10.891825 1.077439 33 H 3.224364 2.146997 6.088931 12.467844 3.140531 34 H 3.497294 5.417266 1.961385 8.143442 4.744552 35 H 5.063417 5.866764 3.314894 10.914416 6.005932 36 H 7.351008 8.954499 3.340553 7.705683 8.581927 37 H 7.624689 9.511760 4.075889 5.620153 8.857834 38 H 8.841290 10.899416 5.825716 3.483151 10.018264 39 H 7.088785 9.347436 4.861800 3.484094 8.221100 40 H 5.505164 7.690821 2.492032 5.632002 6.768460 41 H 3.954510 4.918840 4.919462 10.749417 4.542467 42 H 6.461878 5.754194 8.247112 14.916530 6.338728 43 H 6.035451 5.191751 7.413521 14.629843 6.057316 44 H 3.283754 3.899734 3.763648 10.633790 4.107080 45 H 2.618412 4.195357 2.695681 8.930916 3.814470 46 H 5.622658 7.074703 2.924627 9.531931 6.711133 47 H 6.651964 7.841418 3.442835 10.486312 7.718241 48 H 5.879929 6.795551 4.132807 11.228143 6.761131 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503811 1.499647 2.477763 17 C 7.054195 4.644494 4.772231 3.903890 4.682948 18 C 6.703039 4.263518 4.238402 3.656515 4.326017 19 C 10.730372 8.835975 8.881196 8.881430 9.192106 20 C 7.544417 5.242689 5.249833 4.912716 5.438186 21 C 8.531311 6.309961 6.508866 6.131031 6.725138 22 C 9.485416 7.381122 7.567844 7.321308 7.829416 23 C 9.563986 7.548638 7.585053 7.508319 7.869305 24 C 8.698368 6.686813 6.541430 6.558242 6.809025 25 C 7.652572 5.486646 5.287239 5.200078 5.508830 26 C 3.289616 2.527682 1.516853 2.516190 3.004269 27 C 4.022645 3.635847 2.525830 3.555055 3.567994 28 C 4.603161 4.771013 3.793503 4.696193 4.572108 29 C 4.614860 5.106158 4.334260 5.072569 5.081138 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266228 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118997 6.635860 7.563652 33 H 1.077243 2.824373 3.702333 4.709072 5.898123 34 H 4.704610 2.636450 1.919521 2.479561 3.009411 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918813 5.584692 5.821975 4.936895 5.688626 37 H 8.707536 6.489450 6.815460 6.306809 7.009147 38 H 10.311722 8.253890 8.534801 8.253648 8.805295 39 H 9.001772 7.131063 6.870054 7.025359 7.144809 40 H 7.110096 4.979948 4.552463 4.566403 4.737531 41 H 4.531180 3.894718 2.722396 3.780377 3.654318 42 H 5.438245 6.153161 5.413612 6.115856 6.037390 43 H 4.437422 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846449 4.213097 46 H 6.183627 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818361 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466030 4.218372 0.000000 21 C 4.714137 3.015043 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192004 5.722787 10.258274 6.734838 27 C 4.828128 7.187928 6.530310 10.534411 7.363122 28 C 6.071582 8.466920 7.874917 11.877291 8.739320 29 C 6.522917 8.911638 8.507864 12.898899 9.517923 30 C 5.829157 8.135068 7.910536 12.682329 9.047120 31 C 4.500092 6.782012 6.560214 11.426458 7.714713 32 H 7.059180 8.501263 7.732623 10.104567 8.038568 33 H 5.474151 7.182674 7.017651 11.440449 8.010801 34 H 2.470418 4.214240 3.203595 7.088304 3.802830 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825380 2.718496 2.721968 4.570564 2.155806 38 H 6.851477 5.050262 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756309 4.032631 2.677025 4.580286 2.144395 41 H 4.847977 7.102669 6.268739 9.801496 6.920575 42 H 7.580110 9.971401 9.579872 13.921217 10.586377 43 H 6.474587 8.684625 8.601608 13.555104 9.809005 44 H 3.044625 4.662548 4.599611 9.535449 5.744038 45 H 2.631740 3.929809 3.455186 7.854364 4.314531 46 H 2.745160 4.782416 4.140490 8.473116 5.014406 47 H 2.699096 4.526520 4.395805 9.382196 5.560862 48 H 3.427877 5.713625 5.374978 10.150546 6.475056 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015535 9.053884 8.999618 7.885111 6.674508 27 C 8.706670 9.619014 9.369451 8.139132 7.046842 28 C 10.083657 11.000500 10.733000 9.484337 8.412933 29 C 10.820403 11.833999 11.694285 10.505179 9.356479 30 C 10.279619 11.387073 11.407706 10.316571 9.085732 31 C 8.923629 10.050470 10.126521 9.085026 7.826044 32 H 8.965779 9.529465 9.243810 8.345797 7.704980 33 H 8.978212 10.028556 10.214769 9.380441 8.252685 34 H 5.149288 6.027663 5.844189 4.703442 3.517956 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909849 4.235146 5.267312 5.289037 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136468 1.079650 41 H 8.286457 9.087139 8.705442 7.418704 6.423840 42 H 11.894964 12.899899 12.734420 11.525905 10.396920 43 H 10.990486 12.148151 12.253552 11.212378 9.951704 44 H 6.707957 7.877705 8.206679 7.445569 6.197737 45 H 5.310452 6.355983 6.568152 5.796731 4.630959 46 H 6.362746 7.338472 7.212623 6.061706 4.842000 47 H 6.749230 7.894674 8.044717 7.085092 5.784515 48 H 7.780707 8.868332 8.852746 7.736718 6.467176 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138759 5.137778 5.713063 6.259845 6.255404 33 H 3.393763 4.307302 4.736930 4.448319 3.557865 34 H 3.181747 3.591561 4.973215 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256608 9.528866 9.938506 9.113504 37 H 8.326226 9.154246 10.513602 11.135733 10.472750 38 H 10.034500 10.646461 12.028854 12.830292 12.335226 39 H 8.101124 8.172887 9.469778 10.584758 10.536194 40 H 5.845710 6.097760 7.445963 8.444788 8.270251 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263415 45 H 3.443759 4.433338 5.668855 6.124759 5.451768 46 H 3.360046 3.611746 4.716639 5.485266 5.324354 47 H 3.995959 4.611082 5.522628 5.913001 5.448145 48 H 2.664146 3.038889 3.795301 4.214920 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717766 0.000000 33 H 2.931934 4.152748 0.000000 34 H 4.416209 5.388157 5.246159 0.000000 35 H 2.804243 7.004628 4.399275 3.488797 0.000000 36 H 7.763643 9.348668 8.016755 5.250611 5.199770 37 H 9.098673 9.414569 9.050761 5.696831 6.828814 38 H 10.984077 10.350763 10.832927 7.057666 8.936625 39 H 9.377406 8.350103 9.752935 4.963977 8.038074 40 H 7.067321 7.169763 7.724761 2.691111 5.585018 41 H 3.358320 5.064705 5.006575 3.154338 4.414027 42 H 3.376735 6.943444 5.222086 6.904325 5.947149 43 H 2.129379 6.934135 3.784984 6.532446 4.530450 44 H 2.971936 5.153366 2.541341 3.533714 2.451207 45 H 4.131001 4.682231 3.705235 2.395416 3.255552 46 H 4.353279 7.438488 6.391896 2.552954 3.054030 47 H 4.500953 8.579712 6.691629 3.837349 2.508585 48 H 3.199575 7.595338 5.774864 3.652635 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263647 0.000000 38 H 4.686214 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175923 8.844808 10.138283 7.348486 5.422761 42 H 10.993710 12.213738 13.900966 11.566772 9.466306 43 H 9.610300 11.099051 13.062626 11.485756 9.182469 44 H 5.522563 6.719419 8.685127 7.983186 5.777255 45 H 4.826432 5.503053 7.206555 6.318552 4.272314 46 H 5.800037 6.802178 8.358538 6.287289 3.970788 47 H 5.429696 6.936659 8.818352 7.499700 5.133025 48 H 6.718215 8.072420 9.857029 7.990496 5.625094 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715536 0.000000 45 H 4.478314 7.181642 6.118507 1.767090 0.000000 46 H 3.371532 6.436933 6.187933 4.651631 4.331886 47 H 4.720234 6.816444 6.074745 4.766735 4.906386 48 H 3.315816 5.104015 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704135 0.0657436 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6469582994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071062767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000001 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2043. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 3459 3289. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2043. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000085 0.000005684 0.000002211 2 9 0.000002889 0.000004294 0.000002021 3 9 -0.000002753 -0.000002420 -0.000001259 4 8 -0.000001055 -0.000001341 -0.000000666 5 7 0.000004748 -0.000001262 0.000000127 6 7 0.000004604 -0.000003723 -0.000000920 7 7 0.000007423 -0.000003051 -0.000000277 8 7 -0.000001451 0.000001280 0.000000317 9 7 -0.000003672 -0.000007424 -0.000003351 10 6 0.000006221 -0.000004725 -0.000001047 11 6 0.000006435 -0.000000962 0.000000413 12 6 0.000003154 0.000000593 0.000000616 13 6 0.000000238 0.000000758 0.000000354 14 6 -0.000001127 0.000003189 0.000001078 15 6 -0.000004049 0.000003379 0.000000806 16 6 -0.000000874 0.000003160 0.000001135 17 6 -0.000000259 0.000004012 0.000001523 18 6 -0.000001086 0.000001720 0.000000512 19 6 -0.000003065 -0.000006004 -0.000002531 20 6 -0.000001631 -0.000000245 -0.000000301 21 6 -0.000000881 -0.000000037 -0.000000147 22 6 -0.000001489 -0.000001854 -0.000000861 23 6 -0.000002712 -0.000003956 -0.000001916 24 6 -0.000003411 -0.000004193 -0.000002138 25 6 -0.000002947 -0.000002329 -0.000001264 26 6 0.000000166 0.000000842 0.000000369 27 6 -0.000001258 -0.000000867 -0.000000498 28 6 -0.000001352 -0.000000736 -0.000000467 29 6 -0.000000064 0.000001019 0.000000396 30 6 0.000001366 0.000002751 0.000001214 31 6 0.000001427 0.000002648 0.000001177 32 1 0.000006589 -0.000006703 -0.000001785 33 1 0.000006842 0.000000902 0.000001176 34 1 -0.000001334 -0.000001183 -0.000000611 35 1 -0.000000121 0.000004767 0.000001817 36 1 0.000000115 0.000004857 0.000001880 37 1 0.000000161 0.000001541 0.000000624 38 1 -0.000000787 -0.000001728 -0.000000739 39 1 -0.000004418 -0.000005834 -0.000002784 40 1 -0.000003505 -0.000002513 -0.000001391 41 1 -0.000002299 -0.000002269 -0.000001154 42 1 -0.000000186 0.000001055 0.000000386 43 1 0.000002428 0.000004160 0.000001904 44 1 0.000004068 0.000002351 0.000001402 45 1 0.000003126 0.000000071 0.000000410 46 1 -0.000005053 0.000001770 0.000000068 47 1 -0.000005002 0.000005048 0.000001339 48 1 -0.000004245 0.000003510 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007424 RMS 0.000002795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000170 RMS 0.000000030 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 Trust test= 0.00D+00 RLast= 1.80D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-2.35889268D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837613D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003063 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 -0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 -0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 -0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 -0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 0.00000 0.00000 -0.00000 -0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 0.00000 0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 -0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 -0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00001 0.00001 -1.34746 D15 2.79712 0.00000 0.00000 0.00001 0.00001 2.79713 D16 0.75015 0.00000 0.00000 0.00001 0.00001 0.75015 D17 1.70791 0.00000 0.00000 0.00001 0.00001 1.70791 D18 -0.43068 0.00000 0.00000 0.00001 0.00001 -0.43068 D19 -2.47766 -0.00000 0.00000 0.00001 0.00001 -2.47765 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 -0.00000 -0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13868 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 0.00000 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0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-1.186862D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902588 8.103181 6.706959 2 9 0 -1.697966 11.030861 3.033322 3 9 0 2.321135 9.169676 -0.074244 4 8 0 1.177307 8.315299 4.492336 5 7 0 1.079654 11.286661 4.980768 6 7 0 2.365457 11.070308 5.325496 7 7 0 2.158590 13.025050 4.211876 8 7 0 -0.480507 7.326302 6.511775 9 7 0 3.577046 4.015026 12.028604 10 6 0 2.968316 12.140076 4.844105 11 6 0 0.977266 12.448356 4.315572 12 6 0 0.046921 10.313799 5.240856 13 6 0 0.063483 9.133607 4.239504 14 6 0 -1.258131 8.319262 4.395882 15 6 0 -1.262511 7.089588 3.487092 16 6 0 -1.427899 7.895380 5.824324 17 6 0 -2.170529 7.374855 8.072291 18 6 0 -0.877205 7.027841 7.795476 19 6 0 2.820726 4.525167 11.313080 20 6 0 0.069098 6.385313 8.712490 21 6 0 -0.209376 6.270724 10.078592 22 6 0 0.686359 5.659823 10.934073 23 6 0 1.889805 5.153211 10.432563 24 6 0 2.181369 5.264860 9.070391 25 6 0 1.275708 5.875503 8.223221 26 6 0 0.192754 9.629654 2.811895 27 6 0 1.221329 9.171602 1.995008 28 6 0 1.317698 9.627939 0.693627 29 6 0 0.424060 10.533392 0.153382 30 6 0 -0.604301 11.000363 0.960185 31 6 0 -0.697942 10.542414 2.259045 32 1 0 4.029012 12.289423 4.960268 33 1 0 0.037500 12.824266 3.946812 34 1 0 0.991856 7.854063 5.328287 35 1 0 -2.085135 8.975086 4.125314 36 1 0 -2.727360 7.232222 8.982017 37 1 0 -1.127586 6.672498 10.482510 38 1 0 0.464478 5.577915 11.988010 39 1 0 3.110680 4.872336 8.683990 40 1 0 1.494907 5.956714 7.169181 41 1 0 1.937668 8.464716 2.381695 42 1 0 0.534549 10.864833 -0.868151 43 1 0 -1.328843 11.713583 0.596342 44 1 0 -0.907547 10.831520 5.209449 45 1 0 0.199147 9.921032 6.243299 46 1 0 -0.412090 6.452174 3.721658 47 1 0 -2.178041 6.518123 3.627610 48 1 0 -1.197681 7.387416 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849539 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647052 4.215471 4.784555 0.000000 5 N 5.382615 3.401933 5.619257 3.012822 0.000000 6 N 6.201983 4.665515 5.724645 3.113829 1.348680 7 N 7.487707 4.498756 5.767249 4.819059 2.185702 8 N 2.551101 5.225476 7.390729 2.793671 4.523553 9 N 9.328374 12.568324 13.214638 9.002578 10.430035 10 C 7.364392 5.126741 5.782065 4.237968 2.077026 11 C 6.297027 3.287906 5.641473 4.141670 1.342573 12 C 3.966850 2.903793 5.893332 2.414965 1.442444 13 C 3.993456 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066397 5.789334 2.437351 3.822668 15 C 3.752968 3.991136 5.463735 2.909570 5.033114 16 C 1.731166 4.206408 7.104379 2.955946 4.301186 17 C 1.711870 6.243468 9.474305 4.990843 5.951759 18 C 2.538386 6.275024 8.760670 4.097474 5.467123 19 C 8.171589 11.458491 12.308217 7.974238 9.425886 20 C 3.975443 7.546958 9.488469 4.771024 6.242611 21 C 4.688198 8.631954 10.857601 6.108144 7.266983 22 C 6.059624 9.846569 11.669388 6.984881 8.201088 23 C 6.749036 10.107801 11.256600 6.767034 8.246068 24 C 6.283987 9.205553 9.944419 5.592128 7.362125 25 C 4.971896 7.896549 8.988461 4.458899 6.311305 26 C 5.204112 2.363733 3.615437 2.349629 2.869891 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503057 4.066521 1.344068 4.021558 4.602998 29 C 7.740923 3.611721 2.347430 4.930907 4.929591 30 C 6.833827 2.344127 3.602726 4.781191 4.368381 31 C 5.531208 1.355778 4.055056 3.669359 3.334895 32 H 8.283878 6.172145 6.164088 4.913741 3.115231 33 H 6.208960 2.657557 5.894057 4.682686 2.125883 34 H 4.138780 4.753320 5.717094 0.972596 3.451262 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132761 10.547839 6.047869 6.851411 37 H 4.410473 8.649339 11.383086 6.625217 7.512096 38 H 6.753044 10.705009 12.721867 8.011649 9.059231 39 H 7.106786 9.642642 9.787603 5.758636 7.680006 40 H 4.915174 7.283319 7.966994 3.581799 5.776671 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764869 4.498131 2.587613 5.970602 5.889391 43 H 7.269891 2.557584 4.499277 5.745250 5.020588 44 H 3.696832 2.323795 6.411204 3.345480 2.051442 45 H 3.624959 3.890335 6.706618 2.569250 2.057722 46 H 4.223792 4.805377 5.409641 2.567365 5.213724 47 H 3.538328 4.576948 6.401331 3.903326 5.931490 48 H 4.648428 3.724848 4.678740 3.271838 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850191 6.688057 0.000000 9 N 9.806966 12.012234 7.606818 0.000000 10 C 1.318931 1.355931 6.152067 10.862965 0.000000 11 C 2.201372 1.318656 5.760543 11.720527 2.082946 12 C 2.440303 3.587315 3.289157 9.910087 3.468032 13 C 3.198324 4.419680 2.953894 9.960676 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133093 10.287452 6.726724 16 C 4.971775 6.463467 1.301534 8.865647 6.189101 17 C 6.463469 8.097455 2.300813 7.744384 7.715973 18 C 5.740836 7.617398 1.376349 6.843739 7.045110 19 C 8.882415 11.095654 6.465062 1.159412 9.992810 20 C 6.220464 8.289006 2.455742 5.377784 7.515794 21 C 7.228948 9.254541 3.729603 4.819513 8.482150 22 C 7.971754 10.079780 4.867797 3.501346 9.180889 23 C 7.830736 10.036685 5.070827 2.586424 9.011678 24 C 6.910958 9.155667 4.228669 3.501574 8.108598 25 C 6.047343 8.245386 2.849237 4.820629 7.316298 26 C 3.621369 4.165714 4.409969 11.310402 4.258620 27 C 4.000783 4.543349 5.167453 11.524440 4.470028 28 C 4.963107 4.962412 6.510140 12.848779 5.124630 29 C 5.550502 5.068365 7.178637 13.908677 5.572930 30 C 5.280180 4.722967 6.658393 13.740032 5.398830 31 C 4.366487 4.258733 5.336326 12.503063 4.761986 32 H 2.094528 2.144695 6.882987 10.891799 1.077439 33 H 3.224364 2.146996 6.088923 12.467817 3.140531 34 H 3.497287 5.417264 1.961385 8.143442 4.744547 35 H 5.063415 5.866763 3.314893 10.914416 6.005930 36 H 7.351044 8.954530 3.340553 7.705684 8.581962 37 H 7.624754 9.511820 4.075893 5.620153 8.857902 38 H 8.841334 10.899454 5.825719 3.483152 10.018310 39 H 7.088702 9.347354 4.861799 3.484095 8.221011 40 H 5.505077 7.690741 2.492030 5.632001 6.768373 41 H 3.954501 4.918843 4.919463 10.749425 4.542463 42 H 6.461866 5.754192 8.247112 14.916532 6.338717 43 H 6.035442 5.191745 7.413519 14.629837 6.057307 44 H 3.283755 3.899733 3.763638 10.633768 4.107080 45 H 2.618415 4.195357 2.695670 8.930893 3.814472 46 H 5.622653 7.074702 2.924642 9.531959 6.711129 47 H 6.651961 7.841418 3.442846 10.486335 7.718238 48 H 5.879925 6.795551 4.132816 11.228166 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365701 2.892106 2.503813 1.499648 2.477763 17 C 7.054216 4.644513 4.772239 3.903890 4.682939 18 C 6.703042 4.263521 4.238405 3.656516 4.326020 19 C 10.730349 8.835958 8.881193 8.881433 9.192125 20 C 7.544412 5.242684 5.249833 4.912718 5.438195 21 C 8.531333 6.309978 6.508878 6.131034 6.725140 22 C 9.485429 7.381131 7.567853 7.321312 7.829423 23 C 9.563967 7.548624 7.585051 7.508323 7.869322 24 C 8.698321 6.686777 6.541415 6.558244 6.809051 25 C 7.652528 5.486610 5.287223 5.200079 5.508854 26 C 3.289619 2.527682 1.516853 2.516190 3.004267 27 C 4.022649 3.635847 2.525830 3.555054 3.567992 28 C 4.603165 4.771013 3.793503 4.696192 4.572106 29 C 4.614863 5.106158 4.334260 5.072568 5.081135 30 C 3.982043 4.384017 3.832055 4.406791 4.702410 31 C 3.266228 3.081929 2.546905 3.134053 3.707944 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824373 3.702339 4.709075 5.898128 34 H 4.704608 2.636446 1.919520 2.479563 3.009418 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918840 5.584715 5.821984 4.936894 5.688615 37 H 8.707586 6.489490 6.815484 6.306815 7.009140 38 H 10.311751 8.253911 8.534816 8.253652 8.805297 39 H 9.001700 7.131010 6.870029 7.025360 7.144841 40 H 7.110025 4.979888 4.552431 4.566403 4.737567 41 H 4.531186 3.894719 2.722396 3.780376 3.654316 42 H 5.438247 6.153161 5.413612 6.115855 6.037387 43 H 4.437421 5.042185 4.676268 5.095383 5.453638 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714138 3.015041 2.496365 3.708430 1.398897 22 C 5.964674 4.392374 3.763907 2.446756 2.417185 23 C 6.305753 5.195470 4.257325 1.427011 2.791363 24 C 5.521177 4.938350 3.753450 2.446544 2.417684 25 C 4.140543 3.761301 2.479088 3.709140 1.398283 26 C 3.835225 6.192010 5.722790 10.258273 6.734839 27 C 4.828128 7.187932 6.530313 10.534415 7.363125 28 C 6.071582 8.466923 7.874920 11.877295 8.739324 29 C 6.522917 8.911642 8.507866 12.898900 9.517924 30 C 5.829157 8.135073 7.910538 12.682326 9.047120 31 C 4.500093 6.782018 6.560216 11.426453 7.714713 32 H 7.059184 8.501293 7.732633 10.104546 8.038570 33 H 5.474154 7.182691 7.017653 11.440424 8.010793 34 H 2.470420 4.214247 3.203600 7.088304 3.802833 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825383 2.718491 2.721968 4.570563 2.155806 38 H 6.851479 5.050259 4.634624 2.667530 3.396653 39 H 6.157531 5.876049 4.619403 2.667717 3.397224 40 H 3.756309 4.032636 2.677027 4.580286 2.144395 41 H 4.847976 7.102672 6.268743 9.801503 6.920580 42 H 7.580111 9.971404 9.579874 13.921220 10.586379 43 H 6.474587 8.684630 8.601610 13.555100 9.809004 44 H 3.044628 4.662566 4.599612 9.535430 5.744031 45 H 2.631746 3.929834 3.455191 7.854344 4.314525 46 H 2.745162 4.782410 4.140497 8.473142 5.014420 47 H 2.699093 4.526504 4.395804 9.382217 5.560870 48 H 3.427876 5.713617 5.374981 10.150567 6.475066 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015547 9.053893 8.999618 7.885099 6.674495 27 C 8.706684 9.619027 9.369455 8.139125 7.046834 28 C 10.083670 11.000512 10.733004 9.484332 8.412926 29 C 10.820414 11.834010 11.694286 10.505171 9.356470 30 C 10.279630 11.387081 11.407704 10.316559 9.085720 31 C 8.923640 10.050478 10.126518 9.085012 7.826030 32 H 8.965819 9.529495 9.243795 8.345740 7.704928 33 H 8.978228 10.028564 10.214749 9.380398 8.252644 34 H 5.149303 6.027674 5.844190 4.703430 3.517942 35 H 6.802467 8.064202 8.377845 7.511499 6.139668 36 H 2.909845 4.235144 5.267313 5.289040 4.294300 37 H 1.080593 2.125986 3.378666 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286471 9.087154 8.705448 7.418700 6.423833 42 H 11.894975 12.899910 12.734422 11.525898 10.396912 43 H 10.990495 12.148158 12.253548 11.212365 9.951691 44 H 6.707970 7.877710 8.206662 7.445534 6.197703 45 H 5.310472 6.355993 6.568134 5.796688 4.630915 46 H 6.362753 7.338484 7.212647 6.061740 4.842033 47 H 6.749224 7.894674 8.044735 7.085125 5.784547 48 H 7.780711 8.868341 8.852765 7.736744 6.467199 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138751 5.137768 5.713050 6.259831 6.255392 33 H 3.393772 4.307313 4.736942 4.448330 3.557875 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234995 8.256613 9.528870 9.938510 9.113510 37 H 8.326248 9.154268 10.513623 11.135753 10.472770 38 H 10.034516 10.646479 12.028872 12.830308 12.335240 39 H 8.101103 8.172871 9.469765 10.584742 10.536174 40 H 5.845685 6.097739 7.445945 8.444769 8.270229 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197627 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360042 3.611740 4.716632 5.485260 5.324349 47 H 3.995958 4.611080 5.522626 5.913000 5.448145 48 H 2.664146 3.038888 3.795300 4.214918 3.949888 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416208 5.388151 5.246160 0.000000 35 H 2.804243 7.004625 4.399277 3.488798 0.000000 36 H 7.763651 9.348707 8.016777 5.250620 5.199769 37 H 9.098694 9.414643 9.050803 5.696854 6.828818 38 H 10.984090 10.350816 10.832949 7.057683 8.936627 39 H 9.377383 8.350007 9.752871 4.963955 8.038071 40 H 7.067296 7.169671 7.724699 2.691075 5.585015 41 H 3.358320 5.064696 5.006587 3.154339 4.414026 42 H 3.376735 6.943429 5.222097 6.904326 5.947149 43 H 2.129379 6.934123 3.784991 6.532446 4.530451 44 H 2.971936 5.153367 2.541339 3.533710 2.451206 45 H 4.131001 4.682233 3.705233 2.395412 3.255553 46 H 4.353276 7.438482 6.391900 2.552962 3.054030 47 H 4.500953 8.579708 6.691633 3.837354 2.508586 48 H 3.199573 7.595332 5.774869 3.652643 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263636 0.000000 38 H 4.686209 2.449349 0.000000 39 H 6.304014 4.943497 4.291477 0.000000 40 H 4.768735 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844830 10.138303 7.348474 5.422742 42 H 10.993713 12.213758 13.900982 11.566757 9.466289 43 H 9.610307 11.099070 13.062639 11.485734 9.182446 44 H 5.522585 6.719454 8.685143 7.983136 5.777203 45 H 4.826461 5.503100 7.206579 6.318491 4.272244 46 H 5.800028 6.802176 8.358545 6.287332 3.970835 47 H 5.429675 6.936638 8.818345 7.499745 5.133075 48 H 6.718204 8.072416 9.857033 7.990529 5.625127 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246437 4.715536 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371526 6.436927 6.187929 4.651631 4.331889 47 H 4.720232 6.816443 6.074745 4.766735 4.906388 48 H 3.315817 5.104013 4.705297 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389098 0.0704137 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 3134.6468374733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069854535 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000003 -0.000012 0.000014 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2409. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3431 3352. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 9. Iteration 1 A^-1*A deviation from orthogonality is 3.48D-15 for 2747 2631. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000153 0.000005681 0.000002221 2 9 0.000002892 0.000004318 0.000002007 3 9 -0.000002768 -0.000002403 -0.000001257 4 8 -0.000001118 -0.000001325 -0.000000588 5 7 0.000004809 -0.000001344 0.000000007 6 7 0.000004596 -0.000003642 -0.000000768 7 7 0.000007421 -0.000003124 -0.000000337 8 7 -0.000001438 0.000001284 0.000000266 9 7 -0.000003679 -0.000007439 -0.000003351 10 6 0.000006200 -0.000004777 -0.000001089 11 6 0.000006423 -0.000000800 0.000000522 12 6 0.000003149 0.000000545 0.000000578 13 6 0.000000323 0.000000786 0.000000341 14 6 -0.000001165 0.000003136 0.000001114 15 6 -0.000004031 0.000003415 0.000000838 16 6 -0.000000930 0.000003151 0.000001102 17 6 -0.000000325 0.000004080 0.000001560 18 6 -0.000001125 0.000001687 0.000000462 19 6 -0.000003184 -0.000005908 -0.000002653 20 6 -0.000001603 -0.000000260 -0.000000229 21 6 -0.000000881 -0.000000030 -0.000000106 22 6 -0.000001348 -0.000001879 -0.000000912 23 6 -0.000002697 -0.000003973 -0.000001874 24 6 -0.000003469 -0.000004225 -0.000002035 25 6 -0.000002866 -0.000002387 -0.000001267 26 6 0.000000171 0.000000839 0.000000339 27 6 -0.000001243 -0.000000866 -0.000000509 28 6 -0.000001321 -0.000000779 -0.000000446 29 6 -0.000000079 0.000001049 0.000000380 30 6 0.000001364 0.000002750 0.000001200 31 6 0.000001416 0.000002627 0.000001183 32 1 0.000006582 -0.000006692 -0.000001781 33 1 0.000006822 0.000000874 0.000001166 34 1 -0.000001332 -0.000001160 -0.000000657 35 1 -0.000000111 0.000004759 0.000001821 36 1 0.000000136 0.000004841 0.000001899 37 1 0.000000164 0.000001591 0.000000622 38 1 -0.000000785 -0.000001703 -0.000000745 39 1 -0.000004443 -0.000005851 -0.000002792 40 1 -0.000003530 -0.000002528 -0.000001403 41 1 -0.000002307 -0.000002248 -0.000001152 42 1 -0.000000181 0.000001054 0.000000380 43 1 0.000002418 0.000004160 0.000001905 44 1 0.000004072 0.000002345 0.000001406 45 1 0.000003148 0.000000069 0.000000412 46 1 -0.000005063 0.000001762 0.000000061 47 1 -0.000005004 0.000005043 0.000001333 48 1 -0.000004234 0.000003497 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007439 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000092 RMS 0.000000024 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= -3.91D-11 DEPred=-1.19D-11 R= 3.30D+00 Trust test= 3.30D+00 RLast= 8.23D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 ITU= 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.27788885D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837610D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002092 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 -0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 -0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 -0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 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 0.000021 0.000004 NO Predicted change in Energy=-5.779529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902580 8.103199 6.706964 2 9 0 -1.697971 11.030853 3.033315 3 9 0 2.321148 9.169682 -0.074237 4 8 0 1.177310 8.315306 4.492342 5 7 0 1.079642 11.286669 4.980769 6 7 0 2.365444 11.070324 5.325507 7 7 0 2.158572 13.025061 4.211878 8 7 0 -0.480507 7.326296 6.511773 9 7 0 3.577039 4.015001 12.028594 10 6 0 2.968300 12.140093 4.844114 11 6 0 0.977251 12.448361 4.315570 12 6 0 0.046913 10.313802 5.240855 13 6 0 0.063483 9.133609 4.239505 14 6 0 -1.258128 8.319258 4.395881 15 6 0 -1.262499 7.089581 3.487094 16 6 0 -1.427897 7.895380 5.824323 17 6 0 -2.170521 7.374873 8.072296 18 6 0 -0.877201 7.027845 7.795477 19 6 0 2.820722 4.525147 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209359 6.270752 10.078596 22 6 0 0.686374 5.659845 10.934076 23 6 0 1.889803 5.153198 10.432558 24 6 0 2.181351 5.264819 9.070380 25 6 0 1.275692 5.875469 8.223212 26 6 0 0.192756 9.629654 2.811895 27 6 0 1.221336 9.171606 1.995012 28 6 0 1.317706 9.627942 0.693631 29 6 0 0.424066 10.533390 0.153381 30 6 0 -0.604300 11.000356 0.960181 31 6 0 -0.697943 10.542409 2.259041 32 1 0 4.028994 12.289447 4.960283 33 1 0 0.037485 12.824264 3.946803 34 1 0 0.991858 7.854067 5.328290 35 1 0 -2.085134 8.975077 4.125308 36 1 0 -2.727349 7.232248 8.982027 37 1 0 -1.127554 6.672554 10.482520 38 1 0 0.464506 5.577959 11.988017 39 1 0 3.110649 4.872269 8.683973 40 1 0 1.494879 5.956659 7.169168 41 1 0 1.937677 8.464724 2.381703 42 1 0 0.534556 10.864830 -0.868152 43 1 0 -1.328845 11.713573 0.596335 44 1 0 -0.907558 10.831518 5.209445 45 1 0 0.199138 9.921037 6.243299 46 1 0 -0.412077 6.452171 3.721666 47 1 0 -2.178028 6.518114 3.627608 48 1 0 -1.197664 7.387407 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849530 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647047 4.215471 4.784555 0.000000 5 N 5.382594 3.401934 5.619258 3.012822 0.000000 6 N 6.201962 4.665517 5.724652 3.113832 1.348680 7 N 7.487686 4.498755 5.767249 4.819058 2.185702 8 N 2.551101 5.225479 7.390729 2.793671 4.523559 9 N 9.328373 12.568331 13.214633 9.002578 10.430051 10 C 7.364371 5.126743 5.782069 4.237969 2.077026 11 C 6.297007 3.287905 5.641472 4.141668 1.342573 12 C 3.966831 2.903794 5.893332 2.414965 1.442444 13 C 3.993448 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789334 2.437351 3.822668 15 C 3.752979 3.991137 5.463737 2.909570 5.033114 16 C 1.731166 4.206407 7.104379 2.955946 4.301183 17 C 1.711870 6.243463 9.474304 4.990838 5.951743 18 C 2.538386 6.275023 8.760668 4.097471 5.467119 19 C 8.171588 11.458497 12.308212 7.974237 9.425900 20 C 3.975442 7.546960 9.488466 4.771021 6.242614 21 C 4.688198 8.631947 10.857591 6.108133 7.266965 22 C 6.059624 9.846566 11.669379 6.984871 8.201077 23 C 6.749036 10.107806 11.256596 6.767033 8.246079 24 C 6.283986 9.205566 9.944421 5.592137 7.362157 25 C 4.971895 7.896562 8.988464 4.458910 6.311335 26 C 5.204107 2.363733 3.615437 2.349629 2.869892 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.603000 29 C 7.740920 3.611721 2.347430 4.930908 4.929593 30 C 6.833823 2.344127 3.602726 4.781191 4.368382 31 C 5.531202 1.355778 4.055056 3.669359 3.334896 32 H 8.283857 6.172147 6.164095 4.913743 3.115231 33 H 6.208940 2.657554 5.894052 4.682683 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451265 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442369 7.132755 10.547838 6.047863 6.851391 37 H 4.410474 8.649324 11.383072 6.625199 7.512059 38 H 6.753045 10.705001 12.721854 8.011636 9.059210 39 H 7.106785 9.642661 9.787611 5.758652 7.680054 40 H 4.915171 7.283338 7.967004 3.581824 5.776722 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764867 4.498131 2.587613 5.970603 5.889393 43 H 7.269886 2.557583 4.499277 5.745250 5.020590 44 H 3.696810 2.323796 6.411204 3.345480 2.051443 45 H 3.624938 3.890336 6.706618 2.569249 2.057722 46 H 4.223801 4.805380 5.409646 2.567366 5.213726 47 H 3.538348 4.576948 6.401332 3.903326 5.931490 48 H 4.648439 3.724851 4.678740 3.271836 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850197 6.688062 0.000000 9 N 9.806983 12.012255 7.606817 0.000000 10 C 1.318931 1.355931 6.152072 10.862984 0.000000 11 C 2.201372 1.318656 5.760548 11.720546 2.082946 12 C 2.440303 3.587315 3.289163 9.910099 3.468032 13 C 3.198327 4.419679 2.953896 9.960679 4.224034 14 C 4.643581 5.818271 2.463264 10.008185 5.715102 15 C 5.691050 6.889046 3.133086 10.287438 6.726725 16 C 4.971773 6.463464 1.301534 8.865646 6.189099 17 C 6.463450 8.097438 2.300813 7.744383 7.715955 18 C 5.740831 7.617394 1.376349 6.843739 7.045104 19 C 8.882429 11.095672 6.465061 1.159412 9.992827 20 C 6.220465 8.289008 2.455742 5.377784 7.515796 21 C 7.228925 9.254522 3.729601 4.819513 8.482127 22 C 7.971738 10.079768 4.867796 3.501345 9.180873 23 C 7.830746 10.036699 5.070826 2.586424 9.011690 24 C 6.910995 9.155704 4.228669 3.501574 8.108637 25 C 6.047377 8.245420 2.849238 4.820629 7.316334 26 C 3.621374 4.165714 4.409970 11.310403 4.258622 27 C 4.000789 4.543349 5.167453 11.524438 4.470031 28 C 4.963113 4.962412 6.510140 12.848777 5.124634 29 C 5.550507 5.068366 7.178638 13.908677 5.572934 30 C 5.280184 4.722967 6.658394 13.740034 5.398834 31 C 4.366491 4.258733 5.336327 12.503067 4.761988 32 H 2.094528 2.144695 6.882993 10.891820 1.077439 33 H 3.224364 2.146997 6.088928 12.467835 3.140531 34 H 3.497293 5.417267 1.961385 8.143442 4.744552 35 H 5.063416 5.866763 3.314894 10.914416 6.005930 36 H 7.351021 8.954508 3.340553 7.705683 8.581939 37 H 7.624710 9.511778 4.075890 5.620153 8.857857 38 H 8.841306 10.899428 5.825717 3.483151 10.018280 39 H 7.088760 9.347412 4.861800 3.484095 8.221074 40 H 5.505138 7.690797 2.492032 5.632002 6.768434 41 H 3.954506 4.918842 4.919462 10.749421 4.542466 42 H 6.461872 5.754192 8.247112 14.916531 6.338721 43 H 6.035446 5.191746 7.413520 14.629841 6.057310 44 H 3.283754 3.899734 3.763644 10.633781 4.107080 45 H 2.618413 4.195357 2.695677 8.930907 3.814471 46 H 5.622657 7.074703 2.924632 9.531940 6.711132 47 H 6.651963 7.841417 3.442839 10.486321 7.718240 48 H 5.879927 6.795551 4.132810 11.228151 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866803 3.896901 2.549980 1.529058 0.000000 16 C 5.365698 2.892104 2.503812 1.499648 2.477763 17 C 7.054200 4.644499 4.772234 3.903890 4.682946 18 C 6.703039 4.263518 4.238403 3.656516 4.326018 19 C 10.730365 8.835969 8.881195 8.881431 9.192113 20 C 7.544415 5.242687 5.249833 4.912717 5.438189 21 C 8.531317 6.309965 6.508869 6.131032 6.725139 22 C 9.485419 7.381124 7.567847 7.321309 7.829419 23 C 9.563979 7.548632 7.585052 7.508321 7.869311 24 C 8.698353 6.686801 6.541425 6.558243 6.809034 25 C 7.652558 5.486634 5.287234 5.200078 5.508838 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022648 3.635847 2.525830 3.555055 3.567993 28 C 4.603164 4.771013 3.793503 4.696193 4.572108 29 C 4.614862 5.106159 4.334260 5.072569 5.081137 30 C 3.982042 4.384017 3.832055 4.406792 4.702412 31 C 3.266227 3.081929 2.546905 3.134054 3.707945 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702336 4.709073 5.898125 34 H 4.704610 2.636449 1.919521 2.479562 3.009413 35 H 4.634448 2.753589 2.157482 1.089609 2.153866 36 H 7.918820 5.584699 5.821978 4.936895 5.688623 37 H 8.707550 6.489461 6.815467 6.306811 7.009145 38 H 10.311730 8.253895 8.534805 8.253649 8.805297 39 H 9.001750 7.131046 6.870046 7.025360 7.144820 40 H 7.110074 4.979929 4.552453 4.566404 4.737543 41 H 4.531184 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115856 6.037390 43 H 4.437421 5.042186 4.676268 5.095383 5.453640 44 H 2.639261 1.086292 2.183255 2.663877 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183628 4.175021 2.772079 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236234 2.805406 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195470 4.257324 1.427011 2.791362 24 C 5.521177 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709140 1.398283 26 C 3.835224 6.192006 5.722788 10.258274 6.734838 27 C 4.828128 7.187930 6.530311 10.534413 7.363123 28 C 6.071582 8.466921 7.874918 11.877293 8.739322 29 C 6.522917 8.911640 8.507865 12.898900 9.517923 30 C 5.829157 8.135070 7.910536 12.682328 9.047120 31 C 4.500093 6.782014 6.560214 11.426456 7.714713 32 H 7.059182 8.501274 7.732628 10.104563 8.038571 33 H 5.474151 7.182677 7.017650 11.440440 8.010797 34 H 2.470418 4.214242 3.203597 7.088304 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478420 1.076108 2.207425 6.598731 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851478 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032633 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801499 6.920577 42 H 7.580111 9.971402 9.579873 13.921219 10.586378 43 H 6.474587 8.684627 8.601609 13.555103 9.809005 44 H 3.044624 4.662552 4.599610 9.535441 5.744034 45 H 2.631742 3.929817 3.455187 7.854356 4.314528 46 H 2.745161 4.782414 4.140492 8.473125 5.014410 47 H 2.699095 4.526516 4.395805 9.382204 5.560866 48 H 3.427877 5.713623 5.374979 10.150553 6.475060 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015539 9.053887 8.999618 7.885107 6.674504 27 C 8.706675 9.619019 9.369453 8.139131 7.046840 28 C 10.083661 11.000504 10.733002 9.484337 8.412931 29 C 10.820407 11.834003 11.694286 10.505177 9.356477 30 C 10.279622 11.387075 11.407705 10.316567 9.085728 31 C 8.923632 10.050472 10.126520 9.085022 7.826040 32 H 8.965794 9.529477 9.243808 8.345782 7.704966 33 H 8.978215 10.028557 10.214762 9.380427 8.252672 34 H 5.149293 6.027667 5.844189 4.703438 3.517952 35 H 6.802466 8.064201 8.377845 7.511501 6.139669 36 H 2.909848 4.235145 5.267312 5.289038 4.294297 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286462 9.087144 8.705445 7.418704 6.423838 42 H 11.894968 12.899903 12.734421 11.525904 10.396918 43 H 10.990488 12.148153 12.253551 11.212374 9.951700 44 H 6.707958 7.877704 8.206672 7.445557 6.197725 45 H 5.310457 6.355985 6.568145 5.796716 4.630944 46 H 6.362748 7.338476 7.212631 6.061717 4.842010 47 H 6.749229 7.894675 8.044724 7.085104 5.784527 48 H 7.780708 8.868335 8.852752 7.736726 6.467184 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138754 5.137773 5.713056 6.259836 6.255397 33 H 3.393768 4.307308 4.736937 4.448325 3.557870 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234990 8.256609 9.528868 9.938507 9.113505 37 H 8.326232 9.154253 10.513609 11.135739 10.472756 38 H 10.034505 10.646467 12.028860 12.830297 12.335230 39 H 8.101118 8.172883 9.469775 10.584754 10.536188 40 H 5.845703 6.097754 7.445958 8.444783 8.270245 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176193 5.236973 4.263416 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360045 3.611745 4.716638 5.485266 5.324354 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038888 3.795300 4.214919 3.949890 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931937 4.152748 0.000000 34 H 4.416209 5.388156 5.246160 0.000000 35 H 2.804243 7.004627 4.399275 3.488797 0.000000 36 H 7.763645 9.348682 8.016759 5.250614 5.199770 37 H 9.098679 9.414594 9.050771 5.696838 6.828815 38 H 10.984081 10.350782 10.832932 7.057672 8.936625 39 H 9.377399 8.350076 9.752915 4.963971 8.038073 40 H 7.067313 7.169736 7.724742 2.691100 5.585018 41 H 3.358320 5.064701 5.006582 3.154339 4.414026 42 H 3.376735 6.943435 5.222092 6.904326 5.947149 43 H 2.129379 6.934127 3.784987 6.532446 4.530451 44 H 2.971936 5.153366 2.541340 3.533712 2.451206 45 H 4.131001 4.682232 3.705234 2.395414 3.255553 46 H 4.353279 7.438487 6.391898 2.552956 3.054030 47 H 4.500953 8.579710 6.691630 3.837351 2.508585 48 H 3.199575 7.595334 5.774866 3.652636 2.478188 36 37 38 39 40 36 H 0.000000 37 H 2.263643 0.000000 38 H 4.686212 2.449350 0.000000 39 H 6.304011 4.943497 4.291477 0.000000 40 H 4.768731 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844815 10.138290 7.348483 5.422756 42 H 10.993711 12.213744 13.900971 11.566768 9.466302 43 H 9.610302 11.099056 13.062630 11.485750 9.182462 44 H 5.522568 6.719427 8.685130 7.983169 5.777237 45 H 4.826441 5.503067 7.206561 6.318532 4.272291 46 H 5.800034 6.802177 8.358540 6.287303 3.970803 47 H 5.429691 6.936654 8.818351 7.499715 5.133042 48 H 6.718212 8.072419 9.857030 7.990507 5.625105 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246438 4.715537 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371531 6.436933 6.187933 4.651631 4.331887 47 H 4.720233 6.816444 6.074745 4.766734 4.906387 48 H 3.315815 5.104014 4.705300 4.427657 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389099 0.0704136 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 3134.6469158542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070638321 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000003 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= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2017. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2385 616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2017. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3189 386. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 -0.000000034 0.000005715 0.000002221 2 9 0.000002900 0.000004273 0.000002019 3 9 -0.000002763 -0.000002418 -0.000001251 4 8 -0.000001035 -0.000001333 -0.000000699 5 7 0.000004816 -0.000001305 0.000000221 6 7 0.000004482 -0.000003704 -0.000001021 7 7 0.000007508 -0.000003011 -0.000000252 8 7 -0.000001489 0.000001224 0.000000482 9 7 -0.000003576 -0.000007485 -0.000003265 10 6 0.000006241 -0.000004711 -0.000001019 11 6 0.000006372 -0.000001060 0.000000377 12 6 0.000003194 0.000000682 0.000000624 13 6 0.000000225 0.000000725 0.000000362 14 6 -0.000001120 0.000003213 0.000000998 15 6 -0.000004058 0.000003379 0.000000804 16 6 -0.000000768 0.000003125 0.000001206 17 6 -0.000000212 0.000003985 0.000001519 18 6 -0.000000990 0.000001768 0.000000347 19 6 -0.000003395 -0.000005785 -0.000002828 20 6 -0.000001653 -0.000000238 -0.000000310 21 6 -0.000000884 -0.000000036 -0.000000155 22 6 -0.000001342 -0.000001928 -0.000000892 23 6 -0.000002568 -0.000004049 -0.000001802 24 6 -0.000003430 -0.000004206 -0.000001970 25 6 -0.000002966 -0.000002320 -0.000001267 26 6 0.000000144 0.000000844 0.000000380 27 6 -0.000001248 -0.000000870 -0.000000510 28 6 -0.000001351 -0.000000720 -0.000000485 29 6 -0.000000077 0.000001013 0.000000421 30 6 0.000001392 0.000002735 0.000001208 31 6 0.000001404 0.000002681 0.000001169 32 1 0.000006593 -0.000006698 -0.000001790 33 1 0.000006832 0.000000919 0.000001172 34 1 -0.000001344 -0.000001203 -0.000000587 35 1 -0.000000132 0.000004783 0.000001814 36 1 0.000000109 0.000004856 0.000001874 37 1 0.000000153 0.000001536 0.000000624 38 1 -0.000000803 -0.000001720 -0.000000765 39 1 -0.000004441 -0.000005817 -0.000002796 40 1 -0.000003509 -0.000002508 -0.000001385 41 1 -0.000002295 -0.000002279 -0.000001143 42 1 -0.000000185 0.000001052 0.000000391 43 1 0.000002431 0.000004157 0.000001907 44 1 0.000004052 0.000002355 0.000001399 45 1 0.000003116 0.000000061 0.000000408 46 1 -0.000005042 0.000001766 0.000000074 47 1 -0.000005008 0.000005044 0.000001342 48 1 -0.000004245 0.000003513 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007508 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000186 RMS 0.000000043 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=-5.78D-12 R= 1.65D+00 Trust test= 1.65D+00 RLast= 5.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 ITU= 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-4.05367953D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837612D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003872 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 -0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 -0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 -0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 -0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 -0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 -0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 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-0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000039 0.000004 NO Predicted change in Energy=-1.916121D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902596 8.103165 6.706954 2 9 0 -1.697961 11.030869 3.033329 3 9 0 2.321124 9.169670 -0.074251 4 8 0 1.177304 8.315292 4.492331 5 7 0 1.079664 11.286655 4.980766 6 7 0 2.365469 11.070294 5.325486 7 7 0 2.158604 13.025041 4.211874 8 7 0 -0.480507 7.326306 6.511777 9 7 0 3.577051 4.015048 12.028613 10 6 0 2.968330 12.140060 4.844095 11 6 0 0.977278 12.448352 4.315576 12 6 0 0.046929 10.313796 5.240857 13 6 0 0.063482 9.133605 4.239504 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262521 7.089593 3.487090 16 6 0 -1.427901 7.895380 5.824324 17 6 0 -2.170536 7.374838 8.072285 18 6 0 -0.877208 7.027836 7.795475 19 6 0 2.820730 4.525184 11.313087 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209391 6.270701 10.078588 22 6 0 0.686346 5.659805 10.934072 23 6 0 1.889807 5.153222 10.432569 24 6 0 2.181384 5.264894 9.070401 25 6 0 1.275721 5.875532 8.223229 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221323 9.171599 1.995004 28 6 0 1.317690 9.627937 0.693624 29 6 0 0.424055 10.533395 0.153382 30 6 0 -0.604301 11.000369 0.960189 31 6 0 -0.697941 10.542419 2.259048 32 1 0 4.029027 12.289403 4.960253 33 1 0 0.037512 12.824268 3.946822 34 1 0 0.991855 7.854059 5.328284 35 1 0 -2.085136 8.975093 4.125318 36 1 0 -2.727370 7.232198 8.982009 37 1 0 -1.127613 6.672452 10.482501 38 1 0 0.464455 5.577879 11.988005 39 1 0 3.110707 4.872393 8.684005 40 1 0 1.494931 5.956760 7.169193 41 1 0 1.937660 8.464708 2.381689 42 1 0 0.534542 10.864837 -0.868150 43 1 0 -1.328842 11.713593 0.596349 44 1 0 -0.907538 10.831521 5.209453 45 1 0 0.199156 9.921027 6.243299 46 1 0 -0.412102 6.452177 3.721652 47 1 0 -2.178053 6.518131 3.627610 48 1 0 -1.197695 7.387424 2.442118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849548 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647056 4.215471 4.784554 0.000000 5 N 5.382632 3.401932 5.619257 3.012822 0.000000 6 N 6.202001 4.665512 5.724640 3.113827 1.348680 7 N 7.487725 4.498754 5.767250 4.819060 2.185702 8 N 2.551101 5.225474 7.390730 2.793670 4.523548 9 N 9.328374 12.568318 13.214643 9.002578 10.430021 10 C 7.364410 5.126739 5.782061 4.237967 2.077026 11 C 6.297044 3.287905 5.641477 4.141671 1.342573 12 C 3.966866 2.903793 5.893332 2.414966 1.442444 13 C 3.993462 2.856072 4.868955 1.405047 2.493536 14 C 2.844644 3.066398 5.789333 2.437350 3.822668 15 C 3.752958 3.991135 5.463733 2.909570 5.033113 16 C 1.731166 4.206409 7.104378 2.955947 4.301188 17 C 1.711870 6.243474 9.474306 4.990847 5.951773 18 C 2.538386 6.275025 8.760671 4.097477 5.467126 19 C 8.171589 11.458486 12.308222 7.974238 9.425873 20 C 3.975443 7.546956 9.488472 4.771025 6.242609 21 C 4.688197 8.631958 10.857609 6.108153 7.266997 22 C 6.059623 9.846572 11.669397 6.984888 8.201096 23 C 6.749037 10.107797 11.256605 6.767035 8.246059 24 C 6.283989 9.205543 9.944419 5.592121 7.362099 25 C 4.971898 7.896540 8.988459 4.458891 6.311280 26 C 5.204117 2.363733 3.615437 2.349629 2.869890 27 C 6.352223 3.613478 2.343370 2.640425 3.661735 28 C 7.503058 4.066521 1.344068 4.021557 4.602998 29 C 7.740926 3.611721 2.347430 4.930907 4.929590 30 C 6.833832 2.344127 3.602726 4.781191 4.368380 31 C 5.531214 1.355778 4.055056 3.669359 3.334894 32 H 8.283897 6.172142 6.164081 4.913739 3.115231 33 H 6.208976 2.657558 5.894065 4.682689 2.125883 34 H 4.138784 4.753320 5.717095 0.972596 3.451260 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442368 7.132768 10.547840 6.047874 6.851429 37 H 4.410472 8.649350 11.383097 6.625232 7.512126 38 H 6.753043 10.705015 12.721879 8.011660 9.059249 39 H 7.106787 9.642627 9.787599 5.758622 7.679966 40 H 4.915176 7.283303 7.966986 3.581779 5.776628 41 H 6.501285 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889390 43 H 7.269896 2.557584 4.499277 5.745250 5.020587 44 H 3.696849 2.323795 6.411204 3.345480 2.051442 45 H 3.624978 3.890335 6.706618 2.569250 2.057722 46 H 4.223784 4.805377 5.409637 2.567364 5.213724 47 H 3.538313 4.576948 6.401329 3.903325 5.931490 48 H 4.648419 3.724847 4.678739 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688052 0.000000 9 N 9.806953 12.012217 7.606818 0.000000 10 C 1.318931 1.355931 6.152062 10.862949 0.000000 11 C 2.201372 1.318656 5.760538 11.720511 2.082946 12 C 2.440303 3.587315 3.289152 9.910076 3.468032 13 C 3.198322 4.419680 2.953892 9.960673 4.224032 14 C 4.643578 5.818272 2.463266 10.008190 5.715100 15 C 5.691045 6.889046 3.133099 10.287463 6.726722 16 C 4.971777 6.463469 1.301534 8.865647 6.189104 17 C 6.463485 8.097470 2.300813 7.744383 7.715990 18 C 5.740841 7.617402 1.376349 6.843739 7.045114 19 C 8.882403 11.095639 6.465062 1.159412 9.992797 20 C 6.220464 8.289003 2.455743 5.377784 7.515794 21 C 7.228967 9.254557 3.729604 4.819513 8.482169 22 C 7.971767 10.079791 4.867798 3.501345 9.180902 23 C 7.830727 10.036674 5.070828 2.586423 9.011668 24 C 6.910929 9.155636 4.228669 3.501574 8.108567 25 C 6.047315 8.245358 2.849237 4.820629 7.316269 26 C 3.621365 4.165714 4.409968 11.310401 4.258616 27 C 4.000778 4.543350 5.167453 11.524442 4.470024 28 C 4.963102 4.962412 6.510140 12.848782 5.124625 29 C 5.550496 5.068365 7.178637 13.908678 5.572925 30 C 5.280175 4.722965 6.658392 13.740030 5.398826 31 C 4.366483 4.258732 5.336324 12.503060 4.761982 32 H 2.094528 2.144695 6.882983 10.891783 1.077439 33 H 3.224364 2.146996 6.088919 12.467800 3.140531 34 H 3.497283 5.417262 1.961384 8.143442 4.744545 35 H 5.063413 5.866762 3.314893 10.914415 6.005928 36 H 7.351064 8.954549 3.340553 7.705684 8.581983 37 H 7.624791 9.511855 4.075896 5.620152 8.857941 38 H 8.841359 10.899476 5.825721 3.483151 10.018336 39 H 7.088653 9.347306 4.861799 3.484095 8.220959 40 H 5.505026 7.690695 2.492029 5.632001 6.768322 41 H 3.954496 4.918845 4.919463 10.749429 4.542460 42 H 6.461860 5.754191 8.247112 14.916533 6.338712 43 H 6.035437 5.191743 7.413518 14.629834 6.057302 44 H 3.283755 3.899733 3.763633 10.633756 4.107080 45 H 2.618416 4.195357 2.695664 8.930880 3.814473 46 H 5.622650 7.074701 2.924651 9.531975 6.711127 47 H 6.651959 7.841418 3.442852 10.486348 7.718237 48 H 5.879922 6.795550 4.132822 11.228179 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892109 2.503813 1.499648 2.477763 17 C 7.054229 4.644525 4.772244 3.903889 4.682934 18 C 6.703045 4.263523 4.238407 3.656517 4.326021 19 C 10.730335 8.835948 8.881190 8.881435 9.192136 20 C 7.544409 5.242682 5.249833 4.912719 5.438201 21 C 8.531346 6.309989 6.508885 6.131037 6.725141 22 C 9.485436 7.381137 7.567859 7.321314 7.829426 23 C 9.563956 7.548616 7.585049 7.508325 7.869332 24 C 8.698293 6.686757 6.541407 6.558246 6.809066 25 C 7.652502 5.486589 5.287214 5.200080 5.508869 26 C 3.289620 2.527682 1.516853 2.516189 3.004266 27 C 4.022652 3.635847 2.525830 3.555053 3.567990 28 C 4.603168 4.771013 3.793503 4.696192 4.572104 29 C 4.614864 5.106158 4.334260 5.072568 5.081133 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266229 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118992 6.635856 7.563644 33 H 1.077243 2.824374 3.702342 4.709077 5.898130 34 H 4.704607 2.636444 1.919520 2.479564 3.009421 35 H 4.634448 2.753589 2.157481 1.089609 2.153866 36 H 7.918856 5.584729 5.821990 4.936894 5.688608 37 H 8.707616 6.489513 6.815497 6.306818 7.009136 38 H 10.311768 8.253923 8.534825 8.253655 8.805299 39 H 9.001659 7.130980 6.870015 7.025361 7.144861 40 H 7.109983 4.979855 4.552413 4.566404 4.737588 41 H 4.531189 3.894719 2.722396 3.780375 3.654314 42 H 5.438249 6.153161 5.413612 6.115854 6.037385 43 H 4.437421 5.042185 4.676268 5.095383 5.453637 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272455 1.087350 2.157229 2.846451 4.213100 46 H 6.183627 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818363 4.236235 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015039 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192014 5.722791 10.258272 6.734840 27 C 4.828128 7.187935 6.530315 10.534417 7.363127 28 C 6.071582 8.466925 7.874921 11.877298 8.739326 29 C 6.522917 8.911644 8.507867 12.898901 9.517926 30 C 5.829158 8.135077 7.910539 12.682325 9.047120 31 C 4.500094 6.782022 6.560217 11.426451 7.714713 32 H 7.059187 8.501310 7.732639 10.104532 8.038570 33 H 5.474157 7.182702 7.017654 11.440410 8.010789 34 H 2.470421 4.214251 3.203603 7.088305 3.802835 35 H 2.117631 4.259889 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718488 2.721969 4.570563 2.155807 38 H 6.851480 5.050257 4.634624 2.667530 3.396653 39 H 6.157531 5.876050 4.619403 2.667717 3.397224 40 H 3.756310 4.032639 2.677028 4.580285 2.144395 41 H 4.847976 7.102674 6.268745 9.801507 6.920582 42 H 7.580111 9.971406 9.579875 13.921221 10.586381 43 H 6.474588 8.684634 8.601611 13.555097 9.809004 44 H 3.044630 4.662577 4.599614 9.535419 5.744027 45 H 2.631749 3.929849 3.455194 7.854332 4.314522 46 H 2.745162 4.782406 4.140500 8.473157 5.014428 47 H 2.699092 4.526494 4.395804 9.382230 5.560875 48 H 3.427876 5.713612 5.374983 10.150579 6.475072 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015554 9.053899 8.999617 7.885092 6.674488 27 C 8.706692 9.619034 9.369457 8.139121 7.046829 28 C 10.083678 11.000520 10.733007 9.484329 8.412922 29 C 10.820421 11.834016 11.694288 10.505166 9.356465 30 C 10.279636 11.387086 11.407703 10.316552 9.085713 31 C 8.923646 10.050482 10.126516 9.085004 7.826022 32 H 8.965841 9.529511 9.243786 8.345707 7.704898 33 H 8.978238 10.028568 10.214738 9.380373 8.252621 34 H 5.149311 6.027681 5.844191 4.703424 3.517934 35 H 6.802468 8.064203 8.377845 7.511498 6.139667 36 H 2.909842 4.235141 5.267314 5.289042 4.294302 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862163 3.383966 2.136467 1.079650 41 H 8.286480 9.087162 8.705452 7.418698 6.423830 42 H 11.894982 12.899916 12.734424 11.525895 10.396908 43 H 10.990501 12.148162 12.253546 11.212358 9.951684 44 H 6.707977 7.877713 8.206653 7.445515 6.197684 45 H 5.310483 6.355998 6.568124 5.796664 4.630891 46 H 6.362756 7.338490 7.212661 6.061760 4.842052 47 H 6.749220 7.894675 8.044746 7.085144 5.784566 48 H 7.780713 8.868346 8.852775 7.736759 6.467213 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138746 5.137763 5.713044 6.259824 6.255386 33 H 3.393777 4.307319 4.736949 4.448337 3.557880 34 H 3.181747 3.591562 4.973217 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.235000 8.256615 9.528872 9.938513 9.113513 37 H 8.326261 9.154280 10.513635 11.135765 10.472782 38 H 10.034525 10.646489 12.028883 12.830318 12.335248 39 H 8.101091 8.172862 9.469757 10.584733 10.536162 40 H 5.845670 6.097727 7.445935 8.444759 8.270217 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898864 4.197628 5.176192 5.236972 4.263415 45 H 3.443759 4.433337 5.668855 6.124758 5.451768 46 H 3.360040 3.611737 4.716629 5.485257 5.324347 47 H 3.995957 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717752 0.000000 33 H 2.931946 4.152748 0.000000 34 H 4.416208 5.388148 5.246160 0.000000 35 H 2.804244 7.004624 4.399278 3.488798 0.000000 36 H 7.763655 9.348729 8.016791 5.250624 5.199769 37 H 9.098706 9.414685 9.050827 5.696868 6.828820 38 H 10.984098 10.350846 10.832962 7.057693 8.936627 39 H 9.377370 8.349951 9.752833 4.963943 8.038069 40 H 7.067282 7.169618 7.724663 2.691054 5.585014 41 H 3.358320 5.064691 5.006593 3.154340 4.414026 42 H 3.376735 6.943421 5.222104 6.904326 5.947149 43 H 2.129379 6.934117 3.784995 6.532446 4.530451 44 H 2.971936 5.153367 2.541338 3.533708 2.451206 45 H 4.131000 4.682235 3.705232 2.395409 3.255553 46 H 4.353274 7.438479 6.391902 2.552966 3.054030 47 H 4.500953 8.579706 6.691636 3.837357 2.508587 48 H 3.199572 7.595329 5.774872 3.652647 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263629 0.000000 38 H 4.686206 2.449349 0.000000 39 H 6.304017 4.943496 4.291477 0.000000 40 H 4.768739 4.285787 4.942306 2.466017 0.000000 41 H 8.175929 8.844843 10.138315 7.348467 5.422730 42 H 10.993716 12.213769 13.900991 11.566749 9.466279 43 H 9.610311 11.099082 13.062646 11.485722 9.182434 44 H 5.522598 6.719474 8.685153 7.983108 5.777173 45 H 4.826478 5.503126 7.206592 6.318456 4.272204 46 H 5.800023 6.802174 8.358549 6.287357 3.970863 47 H 5.429663 6.936626 8.818340 7.499772 5.133104 48 H 6.718198 8.072414 9.857036 7.990548 5.625146 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246437 4.715536 0.000000 45 H 4.478314 7.181641 6.118506 1.767090 0.000000 46 H 3.371522 6.436924 6.187927 4.651631 4.331890 47 H 4.720230 6.816442 6.074745 4.766736 4.906389 48 H 3.315817 5.104011 4.705295 4.427657 4.776957 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389097 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467616610 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069096435 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000004 -0.000015 0.000018 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1098 588. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2398. Iteration 1 A^-1*A deviation from orthogonality is 2.94D-15 for 2978 2430. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000316 0.000005647 0.000002184 2 9 0.000002889 0.000004328 0.000001997 3 9 -0.000002733 -0.000002413 -0.000001289 4 8 -0.000001154 -0.000001325 -0.000000549 5 7 0.000004709 -0.000001223 -0.000000108 6 7 0.000004757 -0.000003715 -0.000000646 7 7 0.000007230 -0.000003199 -0.000000353 8 7 -0.000001445 0.000001333 0.000000133 9 7 -0.000003671 -0.000007451 -0.000003338 10 6 0.000006234 -0.000004768 -0.000001104 11 6 0.000006468 -0.000000663 0.000000503 12 6 0.000003067 0.000000428 0.000000577 13 6 0.000000352 0.000000849 0.000000277 14 6 -0.000001172 0.000003117 0.000001197 15 6 -0.000004032 0.000003413 0.000000839 16 6 -0.000001078 0.000003227 0.000000937 17 6 -0.000000332 0.000004100 0.000001573 18 6 -0.000001216 0.000001616 0.000000697 19 6 -0.000003154 -0.000005922 -0.000002637 20 6 -0.000001621 -0.000000243 -0.000000247 21 6 -0.000000850 -0.000000049 -0.000000043 22 6 -0.000001356 -0.000001859 -0.000000926 23 6 -0.000002750 -0.000003951 -0.000001864 24 6 -0.000003474 -0.000004234 -0.000002062 25 6 -0.000002810 -0.000002421 -0.000001259 26 6 0.000000161 0.000000876 0.000000291 27 6 -0.000001308 -0.000000833 -0.000000457 28 6 -0.000001348 -0.000000783 -0.000000400 29 6 -0.000000066 0.000001057 0.000000349 30 6 0.000001339 0.000002750 0.000001241 31 6 0.000001520 0.000002524 0.000001215 32 1 0.000006585 -0.000006695 -0.000001772 33 1 0.000006896 0.000000826 0.000001198 34 1 -0.000001301 -0.000001154 -0.000000676 35 1 -0.000000092 0.000004729 0.000001841 36 1 0.000000149 0.000004837 0.000001908 37 1 0.000000159 0.000001614 0.000000621 38 1 -0.000000782 -0.000001688 -0.000000765 39 1 -0.000004450 -0.000005859 -0.000002800 40 1 -0.000003531 -0.000002533 -0.000001436 41 1 -0.000002308 -0.000002239 -0.000001162 42 1 -0.000000180 0.000001057 0.000000373 43 1 0.000002406 0.000004171 0.000001893 44 1 0.000004113 0.000002337 0.000001411 45 1 0.000003164 0.000000088 0.000000414 46 1 -0.000005076 0.000001764 0.000000052 47 1 -0.000004992 0.000005045 0.000001328 48 1 -0.000004231 0.000003485 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007451 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000051 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= 5.37D-11 DEPred=-1.92D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 ITU= -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-5.35563573D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004306 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 -0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 -0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 -0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 -0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 -0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 -0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 -0.00000 2.09497 A59 2.09445 0.00000 0.00000 0.00000 0.00000 2.09446 A60 2.08975 -0.00000 0.00000 -0.00000 -0.00000 2.08975 A61 2.09335 0.00000 0.00000 -0.00000 -0.00000 2.09335 A62 2.10008 -0.00000 0.00000 0.00000 0.00000 2.10008 A63 2.10829 -0.00000 0.00000 -0.00000 -0.00000 2.10829 A64 2.08217 -0.00000 0.00000 -0.00000 -0.00000 2.08217 A65 2.09270 0.00000 0.00000 0.00000 0.00000 2.09270 A66 2.10368 0.00000 0.00000 0.00000 0.00000 2.10368 A67 2.13467 0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 -0.00000 0.00000 -0.00000 -0.00000 2.04482 A69 2.08939 0.00000 0.00000 0.00000 0.00000 2.08939 A70 2.09043 -0.00000 0.00000 -0.00000 -0.00000 2.09043 A71 2.10337 -0.00000 0.00000 0.00000 0.00000 2.10337 A72 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 A73 2.07459 -0.00000 0.00000 -0.00000 -0.00000 2.07459 A74 2.14021 0.00000 0.00000 0.00000 0.00000 2.14021 A75 2.06262 -0.00000 0.00000 -0.00000 -0.00000 2.06262 A76 2.09994 0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 0.00000 0.00000 0.00000 0.00000 2.12062 A78 2.07783 -0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13290 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 0.00000 0.00000 -0.00000 -0.00000 -3.13726 D12 -3.07201 0.00000 0.00000 0.00000 0.00000 -3.07201 D13 0.08210 -0.00000 0.00000 -0.00000 -0.00000 0.08209 D14 -1.34746 -0.00000 0.00000 -0.00001 -0.00001 -1.34747 D15 2.79713 -0.00000 0.00000 -0.00001 -0.00001 2.79713 D16 0.75016 -0.00000 0.00000 -0.00001 -0.00001 0.75015 D17 1.70792 -0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43067 -0.00000 0.00000 -0.00001 -0.00001 -0.43068 D19 -2.47765 0.00000 0.00000 -0.00001 -0.00001 -2.47766 D20 -0.00287 0.00000 0.00000 0.00000 0.00000 -0.00287 D21 3.13049 0.00000 0.00000 0.00000 0.00000 3.13049 D22 -0.00180 0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 0.00000 0.00000 0.00000 0.00000 -3.13500 D24 0.00589 -0.00000 0.00000 -0.00000 -0.00000 0.00588 D25 3.13427 0.00000 0.00000 0.00000 0.00000 3.13427 D26 -0.00628 -0.00000 0.00000 0.00000 0.00000 -0.00628 D27 -3.13867 -0.00000 0.00000 -0.00001 -0.00001 -3.13868 D28 0.01063 -0.00000 0.00000 -0.00000 -0.00000 0.01063 D29 -3.13838 -0.00000 0.00000 -0.00000 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3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000262 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-2.401596D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103203 6.706965 2 9 0 -1.697971 11.030852 3.033314 3 9 0 2.321150 9.169684 -0.074237 4 8 0 1.177312 8.315307 4.492343 5 7 0 1.079640 11.286671 4.980769 6 7 0 2.365443 11.070328 5.325505 7 7 0 2.158566 13.025065 4.211877 8 7 0 -0.480506 7.326295 6.511772 9 7 0 3.577036 4.014996 12.028593 10 6 0 2.968296 12.140098 4.844112 11 6 0 0.977246 12.448364 4.315571 12 6 0 0.046913 10.313801 5.240856 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258127 8.319256 4.395880 15 6 0 -1.262496 7.089579 3.487094 16 6 0 -1.427896 7.895379 5.824323 17 6 0 -2.170519 7.374878 8.072298 18 6 0 -0.877200 7.027846 7.795477 19 6 0 2.820719 4.525143 11.313071 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209355 6.270758 10.078598 22 6 0 0.686377 5.659849 10.934077 23 6 0 1.889802 5.153195 10.432557 24 6 0 2.181347 5.264810 9.070378 25 6 0 1.275689 5.875462 8.223211 26 6 0 0.192757 9.629654 2.811895 27 6 0 1.221338 9.171607 1.995012 28 6 0 1.317708 9.627943 0.693631 29 6 0 0.424067 10.533390 0.153382 30 6 0 -0.604299 11.000356 0.960181 31 6 0 -0.697942 10.542408 2.259041 32 1 0 4.028990 12.289454 4.960280 33 1 0 0.037479 12.824265 3.946805 34 1 0 0.991859 7.854067 5.328290 35 1 0 -2.085133 8.975075 4.125306 36 1 0 -2.727346 7.232255 8.982029 37 1 0 -1.127548 6.672566 10.482522 38 1 0 0.464511 5.577968 11.988019 39 1 0 3.110642 4.872254 8.683970 40 1 0 1.494873 5.956647 7.169166 41 1 0 1.937679 8.464725 2.381703 42 1 0 0.534558 10.864831 -0.868151 43 1 0 -1.328844 11.713573 0.596335 44 1 0 -0.907559 10.831516 5.209446 45 1 0 0.199139 9.921036 6.243299 46 1 0 -0.412075 6.452169 3.721669 47 1 0 -2.178025 6.518113 3.627607 48 1 0 -1.197659 7.387404 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849527 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382590 3.401932 5.619258 3.012823 0.000000 6 N 6.201959 4.665515 5.724650 3.113833 1.348680 7 N 7.487681 4.498752 5.767250 4.819060 2.185702 8 N 2.551101 5.225479 7.390729 2.793672 4.523561 9 N 9.328373 12.568332 13.214633 9.002578 10.430056 10 C 7.364367 5.126740 5.782068 4.237970 2.077026 11 C 6.297001 3.287903 5.641475 4.141670 1.342573 12 C 3.966827 2.903793 5.893332 2.414964 1.442444 13 C 3.993447 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752982 3.991138 5.463738 2.909569 5.033114 16 C 1.731166 4.206406 7.104379 2.955946 4.301183 17 C 1.711870 6.243461 9.474304 4.990837 5.951740 18 C 2.538386 6.275023 8.760668 4.097471 5.467119 19 C 8.171588 11.458498 12.308213 7.974237 9.425904 20 C 3.975442 7.546960 9.488467 4.771022 6.242615 21 C 4.688198 8.631945 10.857591 6.108131 7.266962 22 C 6.059624 9.846564 11.669378 6.984870 8.201076 23 C 6.749035 10.107807 11.256597 6.767034 8.246083 24 C 6.283986 9.205568 9.944423 5.592139 7.362164 25 C 4.971895 7.896564 8.988466 4.458912 6.311343 26 C 5.204106 2.363733 3.615437 2.349630 2.869892 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503055 4.066521 1.344068 4.021558 4.602999 29 C 7.740920 3.611721 2.347430 4.930908 4.929592 30 C 6.833821 2.344127 3.602726 4.781191 4.368381 31 C 5.531200 1.355778 4.055056 3.669359 3.334895 32 H 8.283854 6.172144 6.164093 4.913744 3.115231 33 H 6.208932 2.657552 5.894056 4.682684 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451267 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132752 10.547838 6.047862 6.851387 37 H 4.410474 8.649320 11.383070 6.625196 7.512052 38 H 6.753045 10.704999 12.721853 8.011633 9.059206 39 H 7.106784 9.642665 9.787614 5.758656 7.680066 40 H 4.915171 7.283342 7.967008 3.581830 5.776733 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587612 5.970603 5.889392 43 H 7.269884 2.557583 4.499277 5.745251 5.020588 44 H 3.696804 2.323797 6.411205 3.345479 2.051443 45 H 3.624935 3.890336 6.706617 2.569248 2.057722 46 H 4.223803 4.805382 5.409649 2.567366 5.213727 47 H 3.538352 4.576948 6.401332 3.903327 5.931490 48 H 4.648442 3.724853 4.678739 3.271834 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850200 6.688064 0.000000 9 N 9.806990 12.012262 7.606817 0.000000 10 C 1.318931 1.355931 6.152075 10.862993 0.000000 11 C 2.201372 1.318656 5.760549 11.720550 2.082946 12 C 2.440303 3.587314 3.289164 9.910101 3.468032 13 C 3.198327 4.419679 2.953897 9.960679 4.224034 14 C 4.643582 5.818271 2.463263 10.008185 5.715102 15 C 5.691050 6.889047 3.133085 10.287436 6.726725 16 C 4.971774 6.463463 1.301534 8.865646 6.189099 17 C 6.463449 8.097434 2.300813 7.744383 7.715953 18 C 5.740832 7.617394 1.376349 6.843739 7.045106 19 C 8.882436 11.095678 6.465061 1.159412 9.992835 20 C 6.220468 8.289010 2.455742 5.377784 7.515799 21 C 7.228924 9.254519 3.729601 4.819513 8.482126 22 C 7.971738 10.079767 4.867796 3.501345 9.180874 23 C 7.830752 10.036704 5.070826 2.586423 9.011697 24 C 6.911005 9.155714 4.228669 3.501574 8.108649 25 C 6.047387 8.245429 2.849238 4.820629 7.316344 26 C 3.621372 4.165714 4.409970 11.310404 4.258621 27 C 4.000788 4.543350 5.167453 11.524439 4.470031 28 C 4.963111 4.962412 6.510140 12.848778 5.124632 29 C 5.550505 5.068364 7.178638 13.908678 5.572931 30 C 5.280181 4.722965 6.658395 13.740035 5.398830 31 C 4.366489 4.258731 5.336327 12.503068 4.761985 32 H 2.094528 2.144695 6.882996 10.891830 1.077439 33 H 3.224364 2.146997 6.088928 12.467838 3.140531 34 H 3.497295 5.417269 1.961385 8.143443 4.744554 35 H 5.063416 5.866761 3.314894 10.914416 6.005930 36 H 7.351018 8.954503 3.340554 7.705682 8.581935 37 H 7.624705 9.511770 4.075890 5.620153 8.857850 38 H 8.841303 10.899424 5.825717 3.483151 10.018278 39 H 7.088775 9.347427 4.861801 3.484094 8.221090 40 H 5.505152 7.690811 2.492032 5.632002 6.768450 41 H 3.954506 4.918844 4.919463 10.749421 4.542466 42 H 6.461869 5.754190 8.247113 14.916532 6.338718 43 H 6.035443 5.191742 7.413520 14.629842 6.057305 44 H 3.283754 3.899733 3.763643 10.633781 4.107080 45 H 2.618413 4.195357 2.695678 8.930908 3.814471 46 H 5.622658 7.074705 2.924629 9.531936 6.711134 47 H 6.651964 7.841417 3.442838 10.486319 7.718240 48 H 5.879925 6.795550 4.132808 11.228147 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365697 2.892103 2.503812 1.499647 2.477763 17 C 7.054196 4.644496 4.772233 3.903890 4.682947 18 C 6.703038 4.263517 4.238403 3.656515 4.326018 19 C 10.730369 8.835970 8.881196 8.881431 9.192110 20 C 7.544416 5.242686 5.249833 4.912717 5.438188 21 C 8.531313 6.309962 6.508868 6.131031 6.725139 22 C 9.485417 7.381121 7.567846 7.321308 7.829418 23 C 9.563982 7.548633 7.585053 7.508320 7.869309 24 C 8.698361 6.686805 6.541428 6.558243 6.809030 25 C 7.652565 5.486638 5.287237 5.200078 5.508835 26 C 3.289618 2.527682 1.516853 2.516190 3.004269 27 C 4.022650 3.635847 2.525830 3.555055 3.567994 28 C 4.603166 4.771014 3.793503 4.696193 4.572108 29 C 4.614862 5.106159 4.334260 5.072569 5.081138 30 C 3.982041 4.384017 3.832055 4.406792 4.702413 31 C 3.266227 3.081929 2.546905 3.134054 3.707946 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702336 4.709072 5.898126 34 H 4.704612 2.636449 1.919521 2.479562 3.009412 35 H 4.634447 2.753590 2.157482 1.089609 2.153866 36 H 7.918814 5.584695 5.821976 4.936895 5.688624 37 H 8.707541 6.489455 6.815464 6.306810 7.009146 38 H 10.311725 8.253891 8.534803 8.253648 8.805296 39 H 9.001762 7.131053 6.870050 7.025360 7.144815 40 H 7.110086 4.979936 4.552458 4.566404 4.737538 41 H 4.531187 3.894719 2.722396 3.780376 3.654317 42 H 5.438247 6.153161 5.413612 6.115856 6.037391 43 H 4.437419 5.042186 4.676268 5.095383 5.453642 44 H 2.639261 1.086292 2.183255 2.663876 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183630 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818362 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305753 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938349 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192005 5.722788 10.258275 6.734839 27 C 4.828128 7.187930 6.530311 10.534414 7.363123 28 C 6.071582 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911639 8.507864 12.898901 9.517924 30 C 5.829157 8.135069 7.910536 12.682329 9.047120 31 C 4.500092 6.782012 6.560214 11.426457 7.714713 32 H 7.059183 8.501272 7.732630 10.104573 8.038575 33 H 5.474149 7.182671 7.017648 11.440442 8.010796 34 H 2.470419 4.214242 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825381 2.718494 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876047 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801500 6.920578 42 H 7.580111 9.971401 9.579873 13.921219 10.586378 43 H 6.474587 8.684625 8.601608 13.555103 9.809004 44 H 3.044622 4.662546 4.599607 9.535441 5.744032 45 H 2.631742 3.929814 3.455186 7.854358 4.314528 46 H 2.745160 4.782414 4.140490 8.473121 5.014407 47 H 2.699096 4.526519 4.395806 9.382203 5.560866 48 H 3.427877 5.713624 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015537 9.053885 8.999619 7.885110 6.674506 27 C 8.706674 9.619018 9.369453 8.139133 7.046843 28 C 10.083660 11.000503 10.733002 9.484339 8.412933 29 C 10.820405 11.834002 11.694286 10.505179 9.356479 30 C 10.279621 11.387074 11.407706 10.316569 9.085731 31 C 8.923631 10.050471 10.126520 9.085024 7.826042 32 H 8.965793 9.529479 9.243816 8.345796 7.704978 33 H 8.978210 10.028553 10.214764 9.380433 8.252677 34 H 5.149292 6.027666 5.844190 4.703440 3.517954 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267312 5.289037 4.294296 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705445 7.418706 6.423841 42 H 11.894966 12.899902 12.734421 11.525906 10.396920 43 H 10.990486 12.148152 12.253551 11.212376 9.951702 44 H 6.707954 7.877701 8.206671 7.445559 6.197728 45 H 5.310453 6.355982 6.568146 5.796720 4.630948 46 H 6.362747 7.338474 7.212627 6.061712 4.842006 47 H 6.749231 7.894676 8.044723 7.085100 5.784524 48 H 7.780708 8.868334 8.852750 7.736723 6.467180 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138753 5.137771 5.713054 6.259832 6.255392 33 H 3.393769 4.307311 4.736940 4.448328 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876674 4.949810 4.038892 36 H 7.234989 8.256609 9.528867 9.938506 9.113504 37 H 8.326229 9.154250 10.513606 11.135736 10.472752 38 H 10.034503 10.646465 12.028858 12.830295 12.335228 39 H 8.101121 8.172886 9.469778 10.584757 10.536192 40 H 5.845707 6.097758 7.445962 8.444787 8.270249 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360047 3.611748 4.716641 5.485269 5.324356 47 H 3.995958 4.611081 5.522627 5.913001 5.448145 48 H 2.664146 3.038887 3.795300 4.214920 3.949892 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416209 5.388159 5.246162 0.000000 35 H 2.804243 7.004626 4.399273 3.488797 0.000000 36 H 7.763644 9.348679 8.016752 5.250613 5.199770 37 H 9.098675 9.414589 9.050761 5.696836 6.828815 38 H 10.984078 10.350781 10.832926 7.057670 8.936625 39 H 9.377403 8.350095 9.752925 4.963974 8.038074 40 H 7.067317 7.169754 7.724751 2.691105 5.585018 41 H 3.358320 5.064701 5.006585 3.154339 4.414026 42 H 3.376735 6.943430 5.222095 6.904326 5.947148 43 H 2.129379 6.934122 3.784987 6.532446 4.530450 44 H 2.971938 5.153366 2.541339 3.533712 2.451206 45 H 4.131001 4.682232 3.705233 2.395414 3.255554 46 H 4.353281 7.438488 6.391900 2.552955 3.054030 47 H 4.500953 8.579711 6.691629 3.837351 2.508585 48 H 3.199576 7.595333 5.774867 3.652634 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263644 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304010 4.943497 4.291477 0.000000 40 H 4.768730 4.285786 4.942306 2.466019 0.000000 41 H 8.175924 8.844813 10.138288 7.348487 5.422760 42 H 10.993710 12.213741 13.900969 11.566772 9.466305 43 H 9.610301 11.099053 13.062627 11.485753 9.182466 44 H 5.522562 6.719419 8.685125 7.983174 5.777243 45 H 4.826438 5.503060 7.206557 6.318538 4.272299 46 H 5.800034 6.802177 8.358539 6.287297 3.970797 47 H 5.429695 6.936658 8.818353 7.499710 5.133036 48 H 6.718214 8.072420 9.857029 7.990502 5.625100 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478313 7.181642 6.118507 1.767090 0.000000 46 H 3.371533 6.436936 6.187935 4.651630 4.331886 47 H 4.720233 6.816444 6.074745 4.766734 4.906388 48 H 3.315813 5.104016 4.705302 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704136 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 3134.6469513101 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6070992863 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000005 0.000017 -0.000020 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 611. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2241 261. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 2907 2693. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000010 0.000005696 0.000002237 2 9 0.000002904 0.000004247 0.000002019 3 9 -0.000002764 -0.000002420 -0.000001241 4 8 -0.000000988 -0.000001339 -0.000000753 5 7 0.000004746 -0.000001356 0.000000336 6 7 0.000004434 -0.000003712 -0.000001121 7 7 0.000007635 -0.000002992 -0.000000187 8 7 -0.000001409 0.000001213 0.000000341 9 7 -0.000003626 -0.000007446 -0.000003319 10 6 0.000006217 -0.000004593 -0.000001043 11 6 0.000006435 -0.000001183 0.000000322 12 6 0.000003228 0.000000743 0.000000643 13 6 0.000000138 0.000000668 0.000000376 14 6 -0.000001100 0.000003232 0.000001026 15 6 -0.000004073 0.000003375 0.000000791 16 6 -0.000000818 0.000003158 0.000001257 17 6 -0.000000293 0.000004008 0.000001453 18 6 -0.000001035 0.000001798 0.000000458 19 6 -0.000003246 -0.000005892 -0.000002675 20 6 -0.000001607 -0.000000257 -0.000000321 21 6 -0.000000913 -0.000000021 -0.000000130 22 6 -0.000001397 -0.000001907 -0.000000875 23 6 -0.000002600 -0.000004022 -0.000001872 24 6 -0.000003405 -0.000004209 -0.000001996 25 6 -0.000002969 -0.000002313 -0.000001301 26 6 0.000000151 0.000000834 0.000000413 27 6 -0.000001242 -0.000000875 -0.000000508 28 6 -0.000001323 -0.000000721 -0.000000509 29 6 -0.000000086 0.000001009 0.000000425 30 6 0.000001373 0.000002745 0.000001217 31 6 0.000001374 0.000002723 0.000001171 32 1 0.000006574 -0.000006711 -0.000001788 33 1 0.000006791 0.000000952 0.000001153 34 1 -0.000001354 -0.000001212 -0.000000561 35 1 -0.000000119 0.000004780 0.000001805 36 1 0.000000109 0.000004864 0.000001867 37 1 0.000000163 0.000001527 0.000000616 38 1 -0.000000798 -0.000001718 -0.000000744 39 1 -0.000004436 -0.000005828 -0.000002796 40 1 -0.000003514 -0.000002510 -0.000001390 41 1 -0.000002285 -0.000002290 -0.000001143 42 1 -0.000000185 0.000001053 0.000000388 43 1 0.000002442 0.000004147 0.000001906 44 1 0.000004041 0.000002366 0.000001397 45 1 0.000003100 0.000000058 0.000000408 46 1 -0.000005028 0.000001764 0.000000077 47 1 -0.000005002 0.000005047 0.000001342 48 1 -0.000004249 0.000003518 0.000000827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007635 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000201 RMS 0.000000045 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= -4.14D-11 DEPred=-2.40D-11 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.15D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 ITU= 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.04395320D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003569 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 -0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 -0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 -0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.686044D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902593 8.103172 6.706957 2 9 0 -1.697964 11.030865 3.033325 3 9 0 2.321129 9.169672 -0.074247 4 8 0 1.177305 8.315296 4.492334 5 7 0 1.079660 11.286658 4.980767 6 7 0 2.365463 11.070300 5.325494 7 7 0 2.158600 13.025044 4.211876 8 7 0 -0.480508 7.326304 6.511776 9 7 0 3.577050 4.015040 12.028607 10 6 0 2.968324 12.140066 4.844102 11 6 0 0.977275 12.448353 4.315573 12 6 0 0.046924 10.313798 5.240857 13 6 0 0.063482 9.133606 4.239504 14 6 0 -1.258134 8.319264 4.395883 15 6 0 -1.262517 7.089591 3.487091 16 6 0 -1.427900 7.895380 5.824324 17 6 0 -2.170534 7.374846 8.072288 18 6 0 -0.877207 7.027838 7.795475 19 6 0 2.820730 4.525177 11.313083 20 6 0 0.069097 6.385313 8.712490 21 6 0 -0.209384 6.270711 10.078589 22 6 0 0.686352 5.659812 10.934072 23 6 0 1.889807 5.153217 10.432566 24 6 0 2.181378 5.264880 9.070396 25 6 0 1.275715 5.875520 8.223225 26 6 0 0.192752 9.629653 2.811895 27 6 0 1.221326 9.171600 1.995006 28 6 0 1.317694 9.627937 0.693626 29 6 0 0.424058 10.533393 0.153382 30 6 0 -0.604301 11.000365 0.960187 31 6 0 -0.697942 10.542416 2.259046 32 1 0 4.029021 12.289410 4.960264 33 1 0 0.037509 12.824267 3.946814 34 1 0 0.991854 7.854061 5.328286 35 1 0 -2.085136 8.975090 4.125316 36 1 0 -2.727366 7.232208 8.982013 37 1 0 -1.127601 6.672470 10.482505 38 1 0 0.464465 5.577894 11.988007 39 1 0 3.110696 4.872370 8.683998 40 1 0 1.494921 5.956742 7.169187 41 1 0 1.937663 8.464711 2.381693 42 1 0 0.534546 10.864834 -0.868151 43 1 0 -1.328842 11.713588 0.596345 44 1 0 -0.907542 10.831522 5.209450 45 1 0 0.199150 9.921031 6.243299 46 1 0 -0.412097 6.452176 3.721655 47 1 0 -2.178048 6.518128 3.627610 48 1 0 -1.197689 7.387421 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647054 4.215471 4.784554 0.000000 5 N 5.382625 3.401934 5.619257 3.012822 0.000000 6 N 6.201992 4.665515 5.724644 3.113828 1.348680 7 N 7.487718 4.498757 5.767249 4.819059 2.185702 8 N 2.551101 5.225475 7.390729 2.793670 4.523550 9 N 9.328374 12.568320 13.214638 9.002577 10.430025 10 C 7.364402 5.126742 5.782064 4.237967 2.077026 11 C 6.297038 3.287907 5.641474 4.141669 1.342573 12 C 3.966859 2.903793 5.893332 2.414965 1.442444 13 C 3.993459 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752963 3.991135 5.463734 2.909570 5.033113 16 C 1.731166 4.206409 7.104378 2.955947 4.301187 17 C 1.711870 6.243472 9.474306 4.990845 5.951767 18 C 2.538386 6.275025 8.760670 4.097475 5.467124 19 C 8.171589 11.458488 12.308217 7.974237 9.425877 20 C 3.975443 7.546958 9.488469 4.771024 6.242609 21 C 4.688197 8.631957 10.857604 6.108149 7.266990 22 C 6.059623 9.846571 11.669391 6.984884 8.201092 23 C 6.749037 10.107799 11.256601 6.767034 8.246062 24 C 6.283988 9.205547 9.944416 5.592123 7.362109 25 C 4.971897 7.896544 8.988458 4.458894 6.311290 26 C 5.204115 2.363733 3.615437 2.349629 2.869891 27 C 6.352222 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021557 4.602998 29 C 7.740925 3.611721 2.347430 4.930907 4.929591 30 C 6.833830 2.344127 3.602726 4.781191 4.368381 31 C 5.531212 1.355778 4.055056 3.669358 3.334896 32 H 8.283888 6.172146 6.164087 4.913739 3.115231 33 H 6.208971 2.657559 5.894058 4.682686 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442368 7.132766 10.547840 6.047871 6.851421 37 H 4.410473 8.649347 11.383092 6.625225 7.512113 38 H 6.753044 10.705013 12.721872 8.011655 9.059241 39 H 7.106787 9.642633 9.787598 5.758627 7.679981 40 H 4.915175 7.283309 7.966987 3.581787 5.776645 41 H 6.501284 4.497505 2.583729 2.248395 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889391 43 H 7.269895 2.557584 4.499277 5.745250 5.020589 44 H 3.696843 2.323795 6.411203 3.345480 2.051442 45 H 3.624969 3.890335 6.706618 2.569251 2.057722 46 H 4.223788 4.805377 5.409638 2.567364 5.213724 47 H 3.538320 4.576948 6.401330 3.903326 5.931490 48 H 4.648423 3.724847 4.678739 3.271839 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850187 6.688054 0.000000 9 N 9.806955 12.012221 7.606818 0.000000 10 C 1.318931 1.355931 6.152063 10.862951 0.000000 11 C 2.201372 1.318656 5.760540 11.720516 2.082946 12 C 2.440303 3.587315 3.289155 9.910081 3.468032 13 C 3.198323 4.419680 2.953893 9.960673 4.224033 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691046 6.889046 3.133096 10.287458 6.726723 16 C 4.971776 6.463468 1.301534 8.865647 6.189102 17 C 6.463476 8.097464 2.300813 7.744384 7.715982 18 C 5.740837 7.617400 1.376349 6.843739 7.045111 19 C 8.882405 11.095643 6.465062 1.159412 9.992799 20 C 6.220462 8.289003 2.455743 5.377784 7.515792 21 C 7.228957 9.254550 3.729604 4.819513 8.482159 22 C 7.971759 10.079785 4.867798 3.501345 9.180894 23 C 7.830728 10.036677 5.070828 2.586423 9.011669 24 C 6.910939 9.155647 4.228669 3.501574 8.108577 25 C 6.047324 8.245368 2.849237 4.820629 7.316278 26 C 3.621369 4.165715 4.409968 11.310400 4.258619 27 C 4.000782 4.543349 5.167452 11.524439 4.470027 28 C 4.963107 4.962412 6.510139 12.848779 5.124629 29 C 5.550501 5.068366 7.178637 13.908676 5.572930 30 C 5.280179 4.722968 6.658393 13.740029 5.398830 31 C 4.366487 4.258734 5.336325 12.503061 4.761986 32 H 2.094528 2.144695 6.882983 10.891784 1.077439 33 H 3.224364 2.146997 6.088921 12.467807 3.140531 34 H 3.497285 5.417262 1.961384 8.143441 4.744545 35 H 5.063414 5.866763 3.314893 10.914415 6.005930 36 H 7.351053 8.954542 3.340553 7.705684 8.581973 37 H 7.624773 9.511840 4.075895 5.620153 8.857923 38 H 8.841346 10.899465 5.825720 3.483151 10.018322 39 H 7.088671 9.347323 4.861799 3.484095 8.220978 40 H 5.505045 7.690712 2.492029 5.632001 6.768341 41 H 3.954500 4.918843 4.919462 10.749425 4.542461 42 H 6.461865 5.754192 8.247111 14.916531 6.338717 43 H 6.035442 5.191747 7.413518 14.629834 6.057307 44 H 3.283755 3.899733 3.763637 10.633763 4.107080 45 H 2.618415 4.195357 2.695666 8.930886 3.814472 46 H 5.622651 7.074701 2.924647 9.531967 6.711127 47 H 6.651960 7.841418 3.442849 10.486342 7.718237 48 H 5.879924 6.795551 4.132819 11.228172 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866804 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054224 4.644520 4.772242 3.903889 4.682936 18 C 6.703044 4.263523 4.238406 3.656517 4.326021 19 C 10.730339 8.835953 8.881191 8.881434 9.192131 20 C 7.544410 5.242683 5.249833 4.912719 5.438198 21 C 8.531341 6.309985 6.508882 6.131036 6.725140 22 C 9.485433 7.381135 7.567856 7.321313 7.829424 23 C 9.563960 7.548620 7.585049 7.508324 7.869327 24 C 8.698304 6.686766 6.541409 6.558245 6.809059 25 C 7.652512 5.486598 5.287217 5.200079 5.508862 26 C 3.289619 2.527682 1.516853 2.516189 3.004266 27 C 4.022649 3.635847 2.525830 3.555053 3.567990 28 C 4.603166 4.771013 3.793503 4.696192 4.572104 29 C 4.614863 5.106158 4.334260 5.072568 5.081134 30 C 3.982043 4.384017 3.832055 4.406791 4.702409 31 C 3.266229 3.081929 2.546905 3.134053 3.707943 32 H 3.123147 4.454084 5.118994 6.635856 7.563646 33 H 1.077243 2.824374 3.702340 4.709077 5.898129 34 H 4.704606 2.636445 1.919520 2.479564 3.009419 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918850 5.584723 5.821987 4.936894 5.688611 37 H 8.707604 6.489504 6.815492 6.306817 7.009138 38 H 10.311761 8.253918 8.534821 8.253654 8.805298 39 H 9.001674 7.130993 6.870020 7.025360 7.144852 40 H 7.109999 4.979869 4.552420 4.566403 4.737578 41 H 4.531186 3.894719 2.722396 3.780375 3.654315 42 H 5.438248 6.153161 5.413612 6.115855 6.037386 43 H 4.437422 5.042185 4.676268 5.095383 5.453637 44 H 2.639260 1.086292 2.183255 2.663878 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183626 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015040 2.496365 3.708430 1.398897 22 C 5.964675 4.392373 3.763908 2.446756 2.417185 23 C 6.305754 5.195470 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258272 6.734839 27 C 4.828127 7.187933 6.530313 10.534414 7.363125 28 C 6.071582 8.466924 7.874920 11.877295 8.739324 29 C 6.522917 8.911644 8.507866 12.898899 9.517925 30 C 5.829158 8.135076 7.910538 12.682324 9.047120 31 C 4.500094 6.782021 6.560216 11.426451 7.714713 32 H 7.059185 8.501301 7.732634 10.104533 8.038567 33 H 5.474157 7.182700 7.017655 11.440416 8.010792 34 H 2.470420 4.214249 3.203601 7.088304 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598732 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851479 5.050258 4.634624 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667717 3.397224 40 H 3.756309 4.032638 2.677027 4.580286 2.144395 41 H 4.847976 7.102673 6.268743 9.801503 6.920580 42 H 7.580111 9.971405 9.579875 13.921219 10.586379 43 H 6.474588 8.684633 8.601610 13.555097 9.809004 44 H 3.044630 4.662574 4.599615 9.535425 5.744031 45 H 2.631747 3.929842 3.455193 7.854337 4.314524 46 H 2.745162 4.782408 4.140498 8.473150 5.014424 47 H 2.699092 4.526498 4.395804 9.382224 5.560873 48 H 3.427876 5.713614 5.374982 10.150573 6.475069 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053896 8.999617 7.885094 6.674490 27 C 8.706688 9.619030 9.369454 8.139121 7.046830 28 C 10.083674 11.000515 10.733004 9.484328 8.412922 29 C 10.820418 11.834013 11.694286 10.505167 9.356466 30 C 10.279633 11.387084 11.407703 10.316554 9.085715 31 C 8.923643 10.050481 10.126516 9.085007 7.826025 32 H 8.965828 9.529500 9.243785 8.345716 7.704907 33 H 8.978236 10.028568 10.214743 9.380383 8.252631 34 H 5.149307 6.027678 5.844189 4.703425 3.517936 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286475 9.087157 8.705449 7.418697 6.423829 42 H 11.894979 12.899913 12.734422 11.525895 10.396908 43 H 10.990499 12.148161 12.253547 11.212360 9.951686 44 H 6.707976 7.877714 8.206659 7.445524 6.197694 45 H 5.310479 6.355997 6.568129 5.796675 4.630902 46 H 6.362754 7.338487 7.212654 6.061750 4.842043 47 H 6.749221 7.894674 8.044741 7.085136 5.784557 48 H 7.780712 8.868343 8.852770 7.736752 6.467207 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138750 5.137767 5.713049 6.259830 6.255392 33 H 3.393773 4.307314 4.736943 4.448332 3.557876 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234998 8.256614 9.528871 9.938512 9.113512 37 H 8.326255 9.154275 10.513630 11.135760 10.472777 38 H 10.034521 10.646484 12.028877 12.830313 12.335245 39 H 8.101095 8.172864 9.469758 10.584734 10.536166 40 H 5.845675 6.097730 7.445937 8.444762 8.270221 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176192 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360040 3.611738 4.716629 5.485258 5.324347 47 H 3.995957 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717757 0.000000 33 H 2.931944 4.152748 0.000000 34 H 4.416208 5.388148 5.246159 0.000000 35 H 2.804244 7.004625 4.399278 3.488798 0.000000 36 H 7.763654 9.348718 8.016787 5.250622 5.199769 37 H 9.098701 9.414665 9.050820 5.696861 6.828820 38 H 10.984095 10.350830 10.832958 7.057688 8.936627 39 H 9.377374 8.349970 9.752848 4.963947 8.038069 40 H 7.067287 7.169637 7.724677 2.691062 5.585014 41 H 3.358320 5.064694 5.006587 3.154339 4.414026 42 H 3.376735 6.943428 5.222098 6.904326 5.947149 43 H 2.129379 6.934123 3.784993 6.532446 4.530452 44 H 2.971935 5.153367 2.541339 3.533710 2.451207 45 H 4.131000 4.682234 3.705233 2.395411 3.255552 46 H 4.353274 7.438480 6.391900 2.552964 3.054030 47 H 4.500953 8.579707 6.691635 3.837355 2.508587 48 H 3.199572 7.595331 5.774870 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263632 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844837 10.138308 7.348467 5.422733 42 H 10.993715 12.213764 13.900987 11.566751 9.466282 43 H 9.610310 11.099078 13.062643 11.485726 9.182438 44 H 5.522594 6.719468 8.685151 7.983121 5.777186 45 H 4.826470 5.503115 7.206587 6.318472 4.272221 46 H 5.800025 6.802174 8.358547 6.287345 3.970850 47 H 5.429668 6.936631 8.818342 7.499759 5.133091 48 H 6.718201 8.072415 9.857034 7.990539 5.625137 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436925 6.187927 4.651631 4.331889 47 H 4.720230 6.816442 6.074745 4.766736 4.906388 48 H 3.315817 5.104011 4.705296 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6468060333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069540153 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000005 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2534. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2534. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1363 9. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000182 0.000005693 0.000002172 2 9 0.000002886 0.000004335 0.000001999 3 9 -0.000002724 -0.000002419 -0.000001296 4 8 -0.000001145 -0.000001334 -0.000000548 5 7 0.000004785 -0.000001126 -0.000000150 6 7 0.000004783 -0.000003747 -0.000000634 7 7 0.000007147 -0.000003163 -0.000000371 8 7 -0.000001502 0.000001293 0.000000336 9 7 -0.000003646 -0.000007470 -0.000003312 10 6 0.000006245 -0.000004864 -0.000001060 11 6 0.000006386 -0.000000685 0.000000489 12 6 0.000003058 0.000000417 0.000000578 13 6 0.000000372 0.000000874 0.000000278 14 6 -0.000001154 0.000003126 0.000001138 15 6 -0.000004027 0.000003395 0.000000830 16 6 -0.000000986 0.000003170 0.000001004 17 6 -0.000000178 0.000004044 0.000001557 18 6 -0.000001143 0.000001621 0.000000601 19 6 -0.000003170 -0.000005910 -0.000002656 20 6 -0.000001658 -0.000000213 -0.000000288 21 6 -0.000000821 -0.000000043 -0.000000137 22 6 -0.000001385 -0.000001845 -0.000000911 23 6 -0.000002758 -0.000003947 -0.000001861 24 6 -0.000003478 -0.000004220 -0.000002107 25 6 -0.000002890 -0.000002391 -0.000001227 26 6 0.000000162 0.000000885 0.000000288 27 6 -0.000001293 -0.000000835 -0.000000469 28 6 -0.000001400 -0.000000748 -0.000000384 29 6 -0.000000050 0.000001041 0.000000356 30 6 0.000001369 0.000002737 0.000001226 31 6 0.000001514 0.000002533 0.000001205 32 1 0.000006612 -0.000006686 -0.000001771 33 1 0.000006928 0.000000825 0.000001209 34 1 -0.000001306 -0.000001155 -0.000000664 35 1 -0.000000124 0.000004751 0.000001836 36 1 0.000000138 0.000004846 0.000001910 37 1 0.000000156 0.000001603 0.000000632 38 1 -0.000000778 -0.000001696 -0.000000762 39 1 -0.000004440 -0.000005863 -0.000002797 40 1 -0.000003521 -0.000002542 -0.000001404 41 1 -0.000002312 -0.000002238 -0.000001165 42 1 -0.000000186 0.000001055 0.000000385 43 1 0.000002402 0.000004173 0.000001894 44 1 0.000004106 0.000002327 0.000001405 45 1 0.000003166 0.000000089 0.000000413 46 1 -0.000005081 0.000001773 0.000000056 47 1 -0.000005001 0.000005042 0.000001331 48 1 -0.000004234 0.000003491 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007470 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000221 RMS 0.000000048 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= 2.27D-12 DEPred=-1.69D-11 R=-1.35D-01 Trust test=-1.35D-01 RLast= 9.54D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.46436266D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 -0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 -0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 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-0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000233 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-1.891384D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902577 8.103204 6.706965 2 9 0 -1.697971 11.030851 3.033314 3 9 0 2.321152 9.169686 -0.074236 4 8 0 1.177312 8.315307 4.492343 5 7 0 1.079639 11.286671 4.980769 6 7 0 2.365442 11.070328 5.325504 7 7 0 2.158563 13.025066 4.211878 8 7 0 -0.480506 7.326294 6.511772 9 7 0 3.577034 4.014994 12.028593 10 6 0 2.968294 12.140099 4.844111 11 6 0 0.977244 12.448364 4.315572 12 6 0 0.046912 10.313801 5.240856 13 6 0 0.063484 9.133608 4.239505 14 6 0 -1.258126 8.319256 4.395880 15 6 0 -1.262495 7.089578 3.487094 16 6 0 -1.427895 7.895379 5.824323 17 6 0 -2.170518 7.374879 8.072298 18 6 0 -0.877200 7.027847 7.795477 19 6 0 2.820719 4.525142 11.313071 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209354 6.270762 10.078598 22 6 0 0.686378 5.659852 10.934077 23 6 0 1.889801 5.153194 10.432557 24 6 0 2.181345 5.264806 9.070377 25 6 0 1.275687 5.875458 8.223210 26 6 0 0.192758 9.629654 2.811895 27 6 0 1.221339 9.171608 1.995012 28 6 0 1.317709 9.627944 0.693632 29 6 0 0.424068 10.533391 0.153382 30 6 0 -0.604299 11.000356 0.960181 31 6 0 -0.697942 10.542408 2.259041 32 1 0 4.028989 12.289456 4.960278 33 1 0 0.037476 12.824265 3.946807 34 1 0 0.991859 7.854066 5.328290 35 1 0 -2.085132 8.975074 4.125306 36 1 0 -2.727345 7.232257 8.982029 37 1 0 -1.127545 6.672573 10.482523 38 1 0 0.464513 5.577974 11.988020 39 1 0 3.110638 4.872247 8.683969 40 1 0 1.494870 5.956640 7.169164 41 1 0 1.937680 8.464726 2.381703 42 1 0 0.534558 10.864832 -0.868151 43 1 0 -1.328844 11.713573 0.596335 44 1 0 -0.907560 10.831515 5.209446 45 1 0 0.199140 9.921036 6.243299 46 1 0 -0.412074 6.452168 3.721669 47 1 0 -2.178024 6.518111 3.627607 48 1 0 -1.197657 7.387403 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849526 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382588 3.401932 5.619258 3.012823 0.000000 6 N 6.201958 4.665514 5.724648 3.113832 1.348680 7 N 7.487678 4.498751 5.767250 4.819061 2.185701 8 N 2.551101 5.225479 7.390730 2.793672 4.523561 9 N 9.328373 12.568332 13.214634 9.002579 10.430057 10 C 7.364365 5.126739 5.782066 4.237971 2.077026 11 C 6.296998 3.287902 5.641475 4.141671 1.342573 12 C 3.966825 2.903793 5.893332 2.414964 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752982 3.991138 5.463739 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301182 17 C 1.711870 6.243459 9.474305 4.990837 5.951738 18 C 2.538386 6.275022 8.760669 4.097471 5.467118 19 C 8.171588 11.458498 12.308213 7.974238 9.425905 20 C 3.975442 7.546959 9.488467 4.771022 6.242615 21 C 4.688198 8.631944 10.857590 6.108130 7.266960 22 C 6.059624 9.846563 11.669378 6.984869 8.201074 23 C 6.749035 10.107807 11.256597 6.767034 8.246084 24 C 6.283986 9.205569 9.944425 5.592141 7.362167 25 C 4.971895 7.896565 8.988468 4.458914 6.311346 26 C 5.204106 2.363733 3.615437 2.349630 2.869891 27 C 6.352218 3.613478 2.343370 2.640426 3.661737 28 C 7.503054 4.066521 1.344068 4.021558 4.602999 29 C 7.740919 3.611721 2.347430 4.930908 4.929591 30 C 6.833821 2.344127 3.602726 4.781191 4.368380 31 C 5.531199 1.355778 4.055056 3.669359 3.334895 32 H 8.283853 6.172142 6.164090 4.913744 3.115231 33 H 6.208929 2.657552 5.894058 4.682685 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451268 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132751 10.547838 6.047862 6.851385 37 H 4.410474 8.649317 11.383068 6.625194 7.512048 38 H 6.753045 10.704997 12.721852 8.011632 9.059203 39 H 7.106784 9.642667 9.787616 5.758658 7.680071 40 H 4.915170 7.283344 7.967010 3.581833 5.776739 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587612 5.970603 5.889391 43 H 7.269883 2.557583 4.499277 5.745251 5.020587 44 H 3.696801 2.323797 6.411205 3.345479 2.051443 45 H 3.624933 3.890337 6.706617 2.569248 2.057722 46 H 4.223803 4.805382 5.409651 2.567366 5.213727 47 H 3.538353 4.576948 6.401333 3.903327 5.931490 48 H 4.648443 3.724854 4.678740 3.271834 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850201 6.688065 0.000000 9 N 9.806993 12.012265 7.606816 0.000000 10 C 1.318931 1.355931 6.152076 10.862996 0.000000 11 C 2.201372 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587314 3.289164 9.910101 3.468032 13 C 3.198326 4.419680 2.953897 9.960680 4.224034 14 C 4.643582 5.818271 2.463263 10.008185 5.715102 15 C 5.691050 6.889047 3.133084 10.287435 6.726725 16 C 4.971774 6.463463 1.301534 8.865646 6.189099 17 C 6.463448 8.097432 2.300813 7.744382 7.715952 18 C 5.740832 7.617394 1.376349 6.843738 7.045106 19 C 8.882438 11.095680 6.465061 1.159412 9.992837 20 C 6.220469 8.289010 2.455742 5.377784 7.515800 21 C 7.228923 9.254516 3.729601 4.819513 8.482124 22 C 7.971738 10.079765 4.867795 3.501345 9.180873 23 C 7.830754 10.036706 5.070826 2.586423 9.011699 24 C 6.911010 9.155718 4.228669 3.501574 8.108654 25 C 6.047392 8.245433 2.849239 4.820629 7.316349 26 C 3.621371 4.165714 4.409971 11.310405 4.258620 27 C 4.000786 4.543350 5.167454 11.524440 4.470029 28 C 4.963109 4.962412 6.510140 12.848778 5.124630 29 C 5.550502 5.068364 7.178638 13.908678 5.572929 30 C 5.280180 4.722964 6.658395 13.740035 5.398828 31 C 4.366488 4.258730 5.336328 12.503068 4.761984 32 H 2.094528 2.144695 6.882998 10.891835 1.077439 33 H 3.224365 2.146997 6.088928 12.467838 3.140531 34 H 3.497296 5.417270 1.961386 8.143443 4.744555 35 H 5.063416 5.866761 3.314894 10.914416 6.005929 36 H 7.351017 8.954501 3.340553 7.705682 8.581934 37 H 7.624701 9.511765 4.075889 5.620153 8.857846 38 H 8.841301 10.899421 5.825717 3.483151 10.018275 39 H 7.088782 9.347434 4.861801 3.484095 8.221098 40 H 5.505160 7.690818 2.492033 5.632002 6.768457 41 H 3.954504 4.918845 4.919464 10.749422 4.542465 42 H 6.461867 5.754190 8.247113 14.916533 6.338716 43 H 6.035441 5.191741 7.413521 14.629842 6.057304 44 H 3.283754 3.899733 3.763642 10.633781 4.107080 45 H 2.618414 4.195357 2.695678 8.930909 3.814471 46 H 5.622658 7.074706 2.924628 9.531935 6.711134 47 H 6.651963 7.841417 3.442838 10.486318 7.718240 48 H 5.879925 6.795550 4.132808 11.228146 6.761127 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866804 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503812 1.499647 2.477763 17 C 7.054193 4.644494 4.772232 3.903890 4.682948 18 C 6.703037 4.263516 4.238403 3.656515 4.326018 19 C 10.730370 8.835971 8.881196 8.881431 9.192110 20 C 7.544415 5.242686 5.249833 4.912716 5.438188 21 C 8.531310 6.309960 6.508866 6.131031 6.725139 22 C 9.485415 7.381120 7.567845 7.321308 7.829418 23 C 9.563983 7.548634 7.585053 7.508320 7.869308 24 C 8.698364 6.686807 6.541429 6.558243 6.809029 25 C 7.652568 5.486640 5.287238 5.200078 5.508834 26 C 3.289619 2.527682 1.516853 2.516190 3.004270 27 C 4.022650 3.635847 2.525830 3.555055 3.567994 28 C 4.603167 4.771013 3.793503 4.696193 4.572109 29 C 4.614862 5.106158 4.334260 5.072569 5.081139 30 C 3.982041 4.384017 3.832055 4.406792 4.702414 31 C 3.266227 3.081929 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118996 6.635859 7.563650 33 H 1.077243 2.824373 3.702337 4.709072 5.898126 34 H 4.704613 2.636449 1.919521 2.479562 3.009411 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918811 5.584693 5.821976 4.936895 5.688625 37 H 8.707536 6.489451 6.815462 6.306809 7.009146 38 H 10.311722 8.253888 8.534802 8.253648 8.805297 39 H 9.001768 7.131056 6.870052 7.025360 7.144814 40 H 7.110092 4.979940 4.552460 4.566404 4.737537 41 H 4.531188 3.894719 2.722396 3.780377 3.654318 42 H 5.438247 6.153161 5.413612 6.115856 6.037392 43 H 4.437419 5.042186 4.676268 5.095383 5.453642 44 H 2.639260 1.086292 2.183255 2.663876 4.134558 45 H 3.272456 1.087350 2.157229 2.846450 4.213097 46 H 6.183631 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714137 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521177 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761299 2.479088 3.709139 1.398283 26 C 3.835224 6.192004 5.722788 10.258275 6.734839 27 C 4.828128 7.187929 6.530312 10.534414 7.363124 28 C 6.071583 8.466921 7.874918 11.877294 8.739322 29 C 6.522917 8.911639 8.507864 12.898901 9.517924 30 C 5.829157 8.135068 7.910536 12.682329 9.047120 31 C 4.500092 6.782012 6.560214 11.426457 7.714713 32 H 7.059183 8.501272 7.732630 10.104577 8.038577 33 H 5.474148 7.182668 7.017646 11.440443 8.010795 34 H 2.470419 4.214241 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774111 5.691207 36 H 3.478421 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847977 7.102670 6.268741 9.801500 6.920578 42 H 7.580111 9.971401 9.579873 13.921220 10.586378 43 H 6.474586 8.684624 8.601608 13.555104 9.809004 44 H 3.044621 4.662544 4.599606 9.535441 5.744031 45 H 2.631742 3.929813 3.455185 7.854358 4.314528 46 H 2.745160 4.782415 4.140490 8.473120 5.014407 47 H 2.699096 4.526520 4.395807 9.382202 5.560866 48 H 3.427877 5.713625 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015536 9.053885 8.999619 7.885111 6.674508 27 C 8.706673 9.619017 9.369454 8.139134 7.046844 28 C 10.083659 11.000502 10.733003 9.484340 8.412935 29 C 10.820404 11.834001 11.694287 10.505180 9.356480 30 C 10.279619 11.387073 11.407706 10.316571 9.085732 31 C 8.923629 10.050470 10.126520 9.085025 7.826043 32 H 8.965792 9.529479 9.243819 8.345802 7.704983 33 H 8.978207 10.028551 10.214764 9.380435 8.252679 34 H 5.149291 6.027665 5.844190 4.703442 3.517956 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267311 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087143 8.705446 7.418708 6.423842 42 H 11.894965 12.899901 12.734422 11.525907 10.396921 43 H 10.990485 12.148151 12.253551 11.212378 9.951703 44 H 6.707951 7.877699 8.206671 7.445560 6.197729 45 H 5.310451 6.355980 6.568146 5.796722 4.630951 46 H 6.362747 7.338473 7.212626 6.061710 4.842004 47 H 6.749232 7.894677 8.044722 7.085099 5.784522 48 H 7.780708 8.868334 8.852749 7.736721 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138751 5.137770 5.713051 6.259830 6.255390 33 H 3.393771 4.307313 4.736942 4.448330 3.557872 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234989 8.256609 9.528867 9.938506 9.113503 37 H 8.326227 9.154249 10.513604 11.135734 10.472750 38 H 10.034502 10.646464 12.028857 12.830294 12.335227 39 H 8.101124 8.172888 9.469781 10.584760 10.536194 40 H 5.845710 6.097761 7.445964 8.444789 8.270251 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263417 45 H 3.443759 4.433337 5.668854 6.124758 5.451768 46 H 3.360048 3.611749 4.716642 5.485270 5.324357 47 H 3.995959 4.611081 5.522628 5.913002 5.448145 48 H 2.664146 3.038887 3.795301 4.214921 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717756 0.000000 33 H 2.931939 4.152748 0.000000 34 H 4.416209 5.388160 5.246162 0.000000 35 H 2.804243 7.004626 4.399273 3.488797 0.000000 36 H 7.763643 9.348678 8.016748 5.250613 5.199770 37 H 9.098673 9.414585 9.050756 5.696834 6.828814 38 H 10.984077 10.350779 10.832922 7.057669 8.936624 39 H 9.377405 8.350104 9.752929 4.963976 8.038074 40 H 7.067319 7.169762 7.724756 2.691108 5.585019 41 H 3.358320 5.064699 5.006587 3.154339 4.414026 42 H 3.376735 6.943427 5.222097 6.904326 5.947148 43 H 2.129379 6.934119 3.784988 6.532446 4.530450 44 H 2.971938 5.153366 2.541339 3.533711 2.451206 45 H 4.131001 4.682232 3.705233 2.395414 3.255555 46 H 4.353282 7.438489 6.391901 2.552954 3.054030 47 H 4.500953 8.579711 6.691629 3.837351 2.508585 48 H 3.199577 7.595332 5.774869 3.652633 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844812 10.138288 7.348489 5.422763 42 H 10.993710 12.213739 13.900968 11.566774 9.466308 43 H 9.610300 11.099050 13.062625 11.485755 9.182468 44 H 5.522559 6.719415 8.685122 7.983176 5.777246 45 H 4.826436 5.503056 7.206554 6.318541 4.272303 46 H 5.800035 6.802178 8.358539 6.287295 3.970794 47 H 5.429696 6.936659 8.818354 7.499708 5.133033 48 H 6.718215 8.072420 9.857029 7.990500 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715538 0.000000 45 H 4.478312 7.181642 6.118507 1.767090 0.000000 46 H 3.371534 6.436937 6.187936 4.651630 4.331886 47 H 4.720233 6.816445 6.074745 4.766733 4.906388 48 H 3.315813 5.104016 4.705303 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389100 0.0704135 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 3134.6469875179 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071354931 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000006 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1990. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2238 257. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1990. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000067 0.000005675 0.000002244 2 9 0.000002913 0.000004247 0.000002019 3 9 -0.000002762 -0.000002420 -0.000001242 4 8 -0.000000992 -0.000001346 -0.000000752 5 7 0.000004681 -0.000001418 0.000000348 6 7 0.000004410 -0.000003679 -0.000001119 7 7 0.000007703 -0.000003001 -0.000000198 8 7 -0.000001422 0.000001253 0.000000243 9 7 -0.000003636 -0.000007441 -0.000003330 10 6 0.000006214 -0.000004534 -0.000001069 11 6 0.000006481 -0.000001195 0.000000363 12 6 0.000003231 0.000000749 0.000000639 13 6 0.000000114 0.000000679 0.000000375 14 6 -0.000001106 0.000003231 0.000001037 15 6 -0.000004067 0.000003378 0.000000793 16 6 -0.000000818 0.000003177 0.000001203 17 6 -0.000000354 0.000004021 0.000001496 18 6 -0.000001070 0.000001797 0.000000488 19 6 -0.000003246 -0.000005889 -0.000002676 20 6 -0.000001596 -0.000000275 -0.000000302 21 6 -0.000000911 -0.000000030 -0.000000087 22 6 -0.000001389 -0.000001914 -0.000000873 23 6 -0.000002600 -0.000004023 -0.000001869 24 6 -0.000003399 -0.000004217 -0.000001982 25 6 -0.000002943 -0.000002323 -0.000001303 26 6 0.000000146 0.000000832 0.000000412 27 6 -0.000001259 -0.000000873 -0.000000488 28 6 -0.000001307 -0.000000732 -0.000000525 29 6 -0.000000086 0.000001014 0.000000420 30 6 0.000001354 0.000002750 0.000001235 31 6 0.000001385 0.000002703 0.000001176 32 1 0.000006556 -0.000006715 -0.000001791 33 1 0.000006779 0.000000954 0.000001147 34 1 -0.000001346 -0.000001213 -0.000000568 35 1 -0.000000107 0.000004768 0.000001811 36 1 0.000000110 0.000004862 0.000001865 37 1 0.000000163 0.000001530 0.000000616 38 1 -0.000000796 -0.000001717 -0.000000752 39 1 -0.000004440 -0.000005825 -0.000002794 40 1 -0.000003512 -0.000002505 -0.000001406 41 1 -0.000002281 -0.000002292 -0.000001142 42 1 -0.000000183 0.000001054 0.000000381 43 1 0.000002442 0.000004148 0.000001905 44 1 0.000004058 0.000002365 0.000001401 45 1 0.000003099 0.000000060 0.000000407 46 1 -0.000005031 0.000001764 0.000000074 47 1 -0.000005000 0.000005048 0.000001342 48 1 -0.000004249 0.000003517 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007703 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000236 RMS 0.000000049 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= 8.19D-12 DEPred=-1.89D-11 R=-4.33D-01 Trust test=-4.33D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-4.34614282D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003601 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 -0.00000 0.00000 -0.00000 -0.00000 1.85428 A3 1.91575 -0.00000 0.00000 -0.00000 -0.00000 1.91575 A4 2.12739 -0.00000 0.00000 0.00000 0.00000 2.12739 A5 2.23741 0.00000 0.00000 0.00000 0.00000 2.23741 A6 1.78479 0.00000 0.00000 0.00000 0.00000 1.78479 A7 1.78532 -0.00000 0.00000 -0.00000 -0.00000 1.78532 A8 1.95805 -0.00000 0.00000 0.00000 0.00000 1.95805 A9 2.01152 -0.00000 0.00000 -0.00000 -0.00000 2.01152 A10 2.12123 0.00000 0.00000 -0.00000 -0.00000 2.12123 A11 2.15040 0.00000 0.00000 0.00000 0.00000 2.15040 A12 1.92736 0.00000 0.00000 0.00000 0.00000 1.92736 A13 2.13895 -0.00000 0.00000 0.00000 0.00000 2.13895 A14 2.21680 -0.00000 0.00000 -0.00000 -0.00000 2.21679 A15 1.97137 -0.00000 0.00000 -0.00000 -0.00000 1.97137 A16 1.87803 0.00000 0.00000 0.00000 0.00000 1.87803 A17 1.88559 0.00000 0.00000 0.00000 0.00000 1.88559 A18 1.93273 0.00000 0.00000 0.00000 0.00000 1.93273 A19 1.89600 0.00000 0.00000 0.00000 0.00000 1.89600 A20 1.89844 -0.00000 0.00000 -0.00000 -0.00000 1.89844 A21 1.91361 -0.00000 0.00000 0.00000 0.00000 1.91361 A22 1.92781 -0.00000 0.00000 0.00000 0.00000 1.92781 A23 1.86739 0.00000 0.00000 -0.00000 -0.00000 1.86739 A24 1.90082 0.00000 0.00000 0.00000 0.00000 1.90082 A25 1.93953 -0.00000 0.00000 -0.00000 -0.00000 1.93953 A26 1.91475 -0.00000 0.00000 -0.00000 -0.00000 1.91475 A27 1.94186 -0.00000 0.00000 -0.00000 -0.00000 1.94186 A28 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A29 1.87956 0.00000 0.00000 0.00000 0.00000 1.87956 A30 1.91611 -0.00000 0.00000 -0.00000 -0.00000 1.91611 A31 1.91164 -0.00000 0.00000 -0.00000 -0.00000 1.91164 A32 1.89730 0.00000 0.00000 -0.00000 -0.00000 1.89730 A33 1.91841 -0.00000 0.00000 -0.00000 -0.00000 1.91841 A34 1.92617 -0.00000 0.00000 0.00000 0.00000 1.92617 A35 1.92875 -0.00000 0.00000 -0.00000 -0.00000 1.92875 A36 1.89859 0.00000 0.00000 0.00000 0.00000 1.89859 A37 1.89717 0.00000 0.00000 0.00000 0.00000 1.89717 A38 1.89411 0.00000 0.00000 -0.00000 -0.00000 1.89411 A39 1.98586 0.00000 0.00000 -0.00000 -0.00000 1.98586 A40 2.15094 -0.00000 0.00000 -0.00000 -0.00000 2.15094 A41 2.14634 -0.00000 0.00000 0.00000 0.00000 2.14634 A42 1.92942 0.00000 0.00000 0.00000 0.00000 1.92942 A43 2.10524 -0.00000 0.00000 -0.00000 -0.00000 2.10524 A44 2.24840 0.00000 0.00000 0.00000 0.00000 2.24840 A45 1.98930 0.00000 0.00000 -0.00000 -0.00000 1.98930 A46 2.08564 -0.00000 0.00000 0.00000 0.00000 2.08564 A47 2.20822 0.00000 0.00000 0.00000 0.00000 2.20822 A48 2.11560 0.00000 0.00000 0.00000 0.00000 2.11560 A49 2.09201 -0.00000 0.00000 0.00000 0.00000 2.09201 A50 2.07558 -0.00000 0.00000 -0.00000 -0.00000 2.07558 A51 2.10834 -0.00000 0.00000 0.00000 0.00000 2.10834 A52 2.09870 0.00000 0.00000 0.00000 0.00000 2.09870 A53 2.07606 -0.00000 0.00000 -0.00000 -0.00000 2.07606 A54 2.08994 0.00000 0.00000 0.00000 0.00000 2.08994 A55 2.09984 -0.00000 0.00000 -0.00000 -0.00000 2.09984 A56 2.09338 -0.00000 0.00000 -0.00000 -0.00000 2.09338 A57 2.09376 -0.00000 0.00000 0.00000 0.00000 2.09376 A58 2.09497 0.00000 0.00000 0.00000 0.00000 2.09497 A59 2.09446 -0.00000 0.00000 -0.00000 -0.00000 2.09446 A60 2.08975 0.00000 0.00000 0.00000 0.00000 2.08975 A61 2.09335 -0.00000 0.00000 0.00000 0.00000 2.09335 A62 2.10008 -0.00000 0.00000 -0.00000 -0.00000 2.10008 A63 2.10829 0.00000 0.00000 0.00000 0.00000 2.10829 A64 2.08217 -0.00000 0.00000 0.00000 0.00000 2.08217 A65 2.09270 0.00000 0.00000 -0.00000 -0.00000 2.09270 A66 2.10368 -0.00000 0.00000 -0.00000 -0.00000 2.10368 A67 2.13467 -0.00000 0.00000 0.00000 0.00000 2.13467 A68 2.04482 0.00000 0.00000 0.00000 0.00000 2.04482 A69 2.08939 -0.00000 0.00000 -0.00000 -0.00000 2.08939 A70 2.09043 0.00000 0.00000 0.00000 0.00000 2.09043 A71 2.10337 0.00000 0.00000 -0.00000 -0.00000 2.10337 A72 2.06838 -0.00000 0.00000 -0.00000 -0.00000 2.06838 A73 2.07459 0.00000 0.00000 0.00000 0.00000 2.07459 A74 2.14021 -0.00000 0.00000 -0.00000 -0.00000 2.14021 A75 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 A76 2.09994 -0.00000 0.00000 -0.00000 -0.00000 2.09994 A77 2.12062 -0.00000 0.00000 -0.00000 -0.00000 2.12062 A78 2.07783 0.00000 0.00000 -0.00000 -0.00000 2.07783 A79 2.12173 -0.00000 0.00000 -0.00000 -0.00000 2.12173 A80 2.08362 0.00000 0.00000 0.00000 0.00000 2.08362 A81 2.07382 -0.00000 0.00000 -0.00000 -0.00000 2.07382 A82 2.05768 0.00000 0.00000 0.00000 0.00000 2.05768 A83 2.15150 -0.00000 0.00000 -0.00000 -0.00000 2.15150 A84 3.14147 0.00000 0.00000 0.00000 0.00000 3.14147 A85 3.14146 -0.00000 0.00000 -0.00000 -0.00000 3.14146 D1 0.00054 -0.00000 0.00000 -0.00000 -0.00000 0.00054 D2 3.13292 -0.00000 0.00000 -0.00001 -0.00001 3.13291 D3 0.00533 0.00000 0.00000 0.00000 0.00000 0.00533 D4 -3.12097 0.00000 0.00000 -0.00000 -0.00000 -3.12098 D5 1.24372 0.00000 0.00000 -0.00001 -0.00001 1.24371 D6 -0.85110 -0.00000 0.00000 -0.00001 -0.00001 -0.85111 D7 -2.93436 0.00000 0.00000 -0.00001 -0.00001 -2.93437 D8 0.00645 0.00000 0.00000 0.00000 0.00000 0.00645 D9 3.07607 0.00000 0.00000 0.00000 0.00000 3.07607 D10 -0.00818 -0.00000 0.00000 -0.00000 -0.00000 -0.00818 D11 -3.13726 -0.00000 0.00000 0.00000 0.00000 -3.13726 D12 -3.07201 -0.00000 0.00000 -0.00000 -0.00000 -3.07201 D13 0.08209 0.00000 0.00000 0.00000 0.00000 0.08209 D14 -1.34747 0.00000 0.00000 0.00000 0.00000 -1.34746 D15 2.79713 0.00000 0.00000 0.00000 0.00000 2.79713 D16 0.75015 0.00000 0.00000 0.00000 0.00000 0.75015 D17 1.70791 0.00000 0.00000 -0.00000 -0.00000 1.70791 D18 -0.43068 -0.00000 0.00000 -0.00000 -0.00000 -0.43068 D19 -2.47766 -0.00000 0.00000 -0.00000 -0.00000 -2.47766 D20 -0.00287 -0.00000 0.00000 -0.00000 -0.00000 -0.00287 D21 3.13049 -0.00000 0.00000 -0.00000 -0.00000 3.13049 D22 -0.00180 -0.00000 0.00000 0.00000 0.00000 -0.00180 D23 -3.13500 -0.00000 0.00000 -0.00000 -0.00000 -3.13500 D24 0.00588 0.00000 0.00000 0.00000 0.00000 0.00589 D25 3.13427 -0.00000 0.00000 -0.00000 -0.00000 3.13427 D26 -0.00628 0.00000 0.00000 -0.00000 -0.00000 -0.00628 D27 -3.13868 0.00000 0.00000 0.00001 0.00001 -3.13867 D28 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D29 -3.13838 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D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-1.746090D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103174 6.706958 2 9 0 -1.697965 11.030864 3.033324 3 9 0 2.321131 9.169671 -0.074246 4 8 0 1.177305 8.315297 4.492335 5 7 0 1.079658 11.286659 4.980768 6 7 0 2.365461 11.070302 5.325498 7 7 0 2.158600 13.025044 4.211876 8 7 0 -0.480508 7.326304 6.511776 9 7 0 3.577050 4.015037 12.028605 10 6 0 2.968323 12.140068 4.844106 11 6 0 0.977275 12.448353 4.315571 12 6 0 0.046923 10.313800 5.240856 13 6 0 0.063481 9.133607 4.239504 14 6 0 -1.258134 8.319264 4.395883 15 6 0 -1.262516 7.089591 3.487091 16 6 0 -1.427900 7.895381 5.824325 17 6 0 -2.170533 7.374848 8.072289 18 6 0 -0.877207 7.027839 7.795475 19 6 0 2.820730 4.525175 11.313081 20 6 0 0.069097 6.385313 8.712489 21 6 0 -0.209382 6.270712 10.078590 22 6 0 0.686354 5.659813 10.934072 23 6 0 1.889808 5.153216 10.432564 24 6 0 2.181377 5.264877 9.070394 25 6 0 1.275714 5.875518 8.223224 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995007 28 6 0 1.317695 9.627937 0.693626 29 6 0 0.424058 10.533391 0.153382 30 6 0 -0.604302 11.000364 0.960186 31 6 0 -0.697943 10.542415 2.259045 32 1 0 4.029019 12.289413 4.960270 33 1 0 0.037510 12.824266 3.946810 34 1 0 0.991854 7.854062 5.328286 35 1 0 -2.085136 8.975089 4.125316 36 1 0 -2.727365 7.232211 8.982014 37 1 0 -1.127598 6.672475 10.482506 38 1 0 0.464468 5.577896 11.988007 39 1 0 3.110694 4.872364 8.683995 40 1 0 1.494918 5.956738 7.169185 41 1 0 1.937664 8.464712 2.381694 42 1 0 0.534546 10.864832 -0.868152 43 1 0 -1.328843 11.713586 0.596343 44 1 0 -0.907544 10.831524 5.209449 45 1 0 0.199147 9.921032 6.243299 46 1 0 -0.412095 6.452177 3.721656 47 1 0 -2.178046 6.518127 3.627610 48 1 0 -1.197688 7.387420 2.442119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382623 3.401935 5.619257 3.012821 0.000000 6 N 6.201989 4.665517 5.724648 3.113828 1.348680 7 N 7.487717 4.498759 5.767248 4.819057 2.185702 8 N 2.551101 5.225476 7.390728 2.793669 4.523551 9 N 9.328374 12.568322 13.214636 9.002576 10.430027 10 C 7.364399 5.126744 5.782067 4.237966 2.077026 11 C 6.297037 3.287908 5.641472 4.141668 1.342573 12 C 3.966857 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991135 5.463734 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301187 17 C 1.711870 6.243472 9.474305 4.990844 5.951765 18 C 2.538386 6.275025 8.760669 4.097475 5.467124 19 C 8.171589 11.458489 12.308215 7.974236 9.425878 20 C 3.975443 7.546958 9.488468 4.771023 6.242610 21 C 4.688198 8.631958 10.857603 6.108147 7.266989 22 C 6.059624 9.846572 11.669390 6.984883 8.201092 23 C 6.749037 10.107800 11.256599 6.767033 8.246063 24 C 6.283988 9.205548 9.944415 5.592124 7.362111 25 C 4.971897 7.896545 8.988457 4.458894 6.311292 26 C 5.204115 2.363733 3.615437 2.349629 2.869892 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021557 4.602999 29 C 7.740925 3.611721 2.347430 4.930907 4.929592 30 C 6.833830 2.344127 3.602726 4.781191 4.368383 31 C 5.531212 1.355778 4.055056 3.669358 3.334897 32 H 8.283885 6.172148 6.164091 4.913739 3.115231 33 H 6.208971 2.657559 5.894054 4.682684 2.125883 34 H 4.138781 4.753320 5.717094 0.972596 3.451260 35 H 2.844880 2.359779 6.090104 3.348664 4.011368 36 H 2.442368 7.132766 10.547839 6.047870 6.851419 37 H 4.410473 8.649347 11.383090 6.625224 7.512111 38 H 6.753044 10.705014 12.721870 8.011653 9.059240 39 H 7.106787 9.642635 9.787597 5.758628 7.679985 40 H 4.915175 7.283311 7.966986 3.581788 5.776649 41 H 6.501284 4.497505 2.583729 2.248394 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889392 43 H 7.269895 2.557584 4.499277 5.745250 5.020590 44 H 3.696842 2.323795 6.411203 3.345480 2.051442 45 H 3.624966 3.890335 6.706619 2.569251 2.057722 46 H 4.223789 4.805376 5.409637 2.567364 5.213723 47 H 3.538322 4.576948 6.401330 3.903326 5.931490 48 H 4.648424 3.724847 4.678739 3.271840 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850187 6.688054 0.000000 9 N 9.806955 12.012223 7.606818 0.000000 10 C 1.318931 1.355931 6.152063 10.862951 0.000000 11 C 2.201372 1.318656 5.760541 11.720519 2.082946 12 C 2.440303 3.587315 3.289156 9.910083 3.468032 13 C 3.198324 4.419680 2.953893 9.960674 4.224033 14 C 4.643579 5.818272 2.463265 10.008188 5.715101 15 C 5.691047 6.889046 3.133096 10.287456 6.726723 16 C 4.971775 6.463468 1.301534 8.865647 6.189102 17 C 6.463473 8.097462 2.300813 7.744384 7.715979 18 C 5.740835 7.617400 1.376349 6.843739 7.045109 19 C 8.882405 11.095644 6.465062 1.159412 9.992798 20 C 6.220460 8.289004 2.455743 5.377784 7.515791 21 C 7.228953 9.254549 3.729604 4.819513 8.482156 22 C 7.971756 10.079784 4.867798 3.501345 9.180891 23 C 7.830727 10.036678 5.070827 2.586423 9.011669 24 C 6.910940 9.155649 4.228669 3.501574 8.108579 25 C 6.047326 8.245370 2.849237 4.820629 7.316280 26 C 3.621371 4.165715 4.409968 11.310400 4.258621 27 C 4.000785 4.543349 5.167452 11.524438 4.470029 28 C 4.963110 4.962412 6.510139 12.848777 5.124632 29 C 5.550505 5.068367 7.178637 13.908675 5.572933 30 C 5.280183 4.722970 6.658393 13.740029 5.398834 31 C 4.366490 4.258735 5.336325 12.503061 4.761989 32 H 2.094528 2.144695 6.882982 10.891783 1.077439 33 H 3.224364 2.146997 6.088922 12.467810 3.140531 34 H 3.497285 5.417261 1.961384 8.143441 4.744545 35 H 5.063415 5.866764 3.314893 10.914415 6.005930 36 H 7.351050 8.954540 3.340553 7.705685 8.581970 37 H 7.624768 9.511837 4.075895 5.620153 8.857918 38 H 8.841342 10.899464 5.825720 3.483151 10.018318 39 H 7.088675 9.347327 4.861799 3.484095 8.220981 40 H 5.505050 7.690716 2.492029 5.632001 6.768345 41 H 3.954502 4.918842 4.919462 10.749423 4.542463 42 H 6.461869 5.754193 8.247111 14.916530 6.338720 43 H 6.035445 5.191749 7.413519 14.629835 6.057311 44 H 3.283754 3.899734 3.763639 10.633766 4.107080 45 H 2.618415 4.195357 2.695668 8.930889 3.814472 46 H 5.622652 7.074700 2.924645 9.531964 6.711127 47 H 6.651960 7.841418 3.442847 10.486339 7.718238 48 H 5.879925 6.795551 4.132819 11.228170 6.761128 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439237 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365702 2.892108 2.503813 1.499648 2.477763 17 C 7.054224 4.644519 4.772241 3.903889 4.682937 18 C 6.703045 4.263523 4.238406 3.656516 4.326020 19 C 10.730341 8.835955 8.881191 8.881434 9.192129 20 C 7.544411 5.242684 5.249833 4.912718 5.438197 21 C 8.531341 6.309985 6.508881 6.131036 6.725140 22 C 9.485434 7.381135 7.567856 7.321313 7.829424 23 C 9.563961 7.548621 7.585049 7.508323 7.869326 24 C 8.698307 6.686769 6.541410 6.558244 6.809056 25 C 7.652515 5.486601 5.287218 5.200079 5.508860 26 C 3.289618 2.527682 1.516853 2.516189 3.004266 27 C 4.022648 3.635847 2.525830 3.555053 3.567990 28 C 4.603164 4.771013 3.793503 4.696192 4.572104 29 C 4.614862 5.106158 4.334260 5.072568 5.081133 30 C 3.982044 4.384017 3.832055 4.406791 4.702408 31 C 3.266229 3.081929 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118994 6.635857 7.563647 33 H 1.077243 2.824374 3.702338 4.709076 5.898127 34 H 4.704606 2.636446 1.919520 2.479563 3.009419 35 H 4.634449 2.753589 2.157481 1.089609 2.153866 36 H 7.918850 5.584722 5.821987 4.936894 5.688611 37 H 8.707603 6.489503 6.815491 6.306817 7.009138 38 H 10.311761 8.253918 8.534820 8.253654 8.805297 39 H 9.001678 7.130997 6.870021 7.025359 7.144849 40 H 7.110003 4.979873 4.552422 4.566403 4.737575 41 H 4.531184 3.894719 2.722396 3.780375 3.654315 42 H 5.438247 6.153161 5.413612 6.115855 6.037385 43 H 4.437423 5.042186 4.676268 5.095383 5.453637 44 H 2.639261 1.086292 2.183255 2.663879 4.134559 45 H 3.272456 1.087350 2.157229 2.846450 4.213099 46 H 6.183625 4.175021 2.772077 2.157864 1.088362 47 H 6.752550 4.686169 3.498513 2.163464 1.088353 48 H 5.818362 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015041 2.496365 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195471 4.257325 1.427011 2.791363 24 C 5.521178 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258271 6.734839 27 C 4.828127 7.187933 6.530313 10.534413 7.363124 28 C 6.071582 8.466924 7.874920 11.877294 8.739323 29 C 6.522917 8.911643 8.507866 12.898899 9.517924 30 C 5.829158 8.135076 7.910538 12.682324 9.047120 31 C 4.500094 6.782021 6.560216 11.426452 7.714713 32 H 7.059184 8.501297 7.732632 10.104531 8.038565 33 H 5.474157 7.182701 7.017656 11.440419 8.010794 34 H 2.470420 4.214248 3.203600 7.088303 3.802833 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050259 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667717 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847975 7.102672 6.268742 9.801501 6.920579 42 H 7.580111 9.971405 9.579874 13.921218 10.586379 43 H 6.474588 8.684633 8.601611 13.555098 9.809004 44 H 3.044631 4.662575 4.599616 9.535428 5.744033 45 H 2.631746 3.929840 3.455193 7.854340 4.314525 46 H 2.745162 4.782409 4.140498 8.473148 5.014423 47 H 2.699092 4.526499 4.395804 9.382221 5.560871 48 H 3.427876 5.713615 5.374982 10.150571 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053896 8.999616 7.885094 6.674491 27 C 8.706686 9.619029 9.369453 8.139121 7.046829 28 C 10.083673 11.000514 10.733003 9.484328 8.412922 29 C 10.820417 11.834012 11.694285 10.505166 9.356466 30 C 10.279633 11.387083 11.407703 10.316554 9.085716 31 C 8.923643 10.050480 10.126517 9.085008 7.826026 32 H 8.965824 9.529496 9.243784 8.345718 7.704908 33 H 8.978237 10.028570 10.214746 9.380386 8.252634 34 H 5.149306 6.027677 5.844189 4.703426 3.517937 35 H 6.802468 8.064203 8.377845 7.511499 6.139667 36 H 2.909844 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286474 9.087155 8.705447 7.418696 6.423829 42 H 11.894978 12.899912 12.734421 11.525894 10.396908 43 H 10.990499 12.148161 12.253547 11.212361 9.951687 44 H 6.707977 7.877716 8.206662 7.445528 6.197697 45 H 5.310479 6.355997 6.568132 5.796679 4.630906 46 H 6.362754 7.338486 7.212652 6.061747 4.842040 47 H 6.749221 7.894673 8.044738 7.085132 5.784554 48 H 7.780711 8.868342 8.852769 7.736750 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138753 5.137770 5.713054 6.259835 6.255396 33 H 3.393771 4.307310 4.736939 4.448328 3.557873 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256613 9.528871 9.938512 9.113512 37 H 8.326254 9.154273 10.513628 11.135759 10.472777 38 H 10.034520 10.646482 12.028876 12.830312 12.335245 39 H 8.101095 8.172864 9.469757 10.584734 10.536166 40 H 5.845676 6.097730 7.445937 8.444762 8.270222 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197627 5.176191 5.236971 4.263414 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360039 3.611737 4.716629 5.485257 5.324346 47 H 3.995957 4.611079 5.522625 5.912999 5.448144 48 H 2.664145 3.038888 3.795299 4.214916 3.949886 31 32 33 34 35 31 C 0.000000 32 H 5.717760 0.000000 33 H 2.931941 4.152748 0.000000 34 H 4.416208 5.388148 5.246158 0.000000 35 H 2.804244 7.004626 4.399278 3.488798 0.000000 36 H 7.763654 9.348713 8.016788 5.250621 5.199769 37 H 9.098701 9.414658 9.050820 5.696860 6.828820 38 H 10.984095 10.350824 10.832960 7.057687 8.936628 39 H 9.377375 8.349973 9.752852 4.963948 8.038069 40 H 7.067288 7.169641 7.724680 2.691064 5.585014 41 H 3.358320 5.064697 5.006584 3.154339 4.414026 42 H 3.376735 6.943433 5.222095 6.904325 5.947149 43 H 2.129379 6.934127 3.784991 6.532446 4.530452 44 H 2.971935 5.153367 2.541339 3.533711 2.451207 45 H 4.131001 4.682233 3.705234 2.395412 3.255551 46 H 4.353273 7.438480 6.391898 2.552963 3.054030 47 H 4.500952 8.579708 6.691634 3.837355 2.508587 48 H 3.199571 7.595333 5.774868 3.652645 2.478187 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768737 4.285787 4.942306 2.466018 0.000000 41 H 8.175927 8.844835 10.138306 7.348466 5.422733 42 H 10.993715 12.213764 13.900986 11.566750 9.466282 43 H 9.610310 11.099078 13.062643 11.485727 9.182439 44 H 5.522594 6.719468 8.685152 7.983125 5.777191 45 H 4.826468 5.503114 7.206587 6.318477 4.272227 46 H 5.800026 6.802174 8.358546 6.287342 3.970847 47 H 5.429669 6.936632 8.818341 7.499756 5.133087 48 H 6.718201 8.072415 9.857034 7.990537 5.625135 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246436 4.715535 0.000000 45 H 4.478314 7.181642 6.118506 1.767090 0.000000 46 H 3.371523 6.436924 6.187926 4.651632 4.331889 47 H 4.720230 6.816442 6.074744 4.766737 4.906388 48 H 3.315817 5.104011 4.705295 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 0.0657434 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.6467924748 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069404573 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000007 -0.000014 0.000016 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 3555 3307. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 210. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3142 1761. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000143 0.000005707 0.000002169 2 9 0.000002879 0.000004339 0.000001999 3 9 -0.000002727 -0.000002418 -0.000001295 4 8 -0.000001149 -0.000001325 -0.000000541 5 7 0.000004848 -0.000001084 -0.000000173 6 7 0.000004805 -0.000003765 -0.000000621 7 7 0.000007096 -0.000003160 -0.000000365 8 7 -0.000001494 0.000001272 0.000000390 9 7 -0.000003646 -0.000007469 -0.000003309 10 6 0.000006244 -0.000004921 -0.000001046 11 6 0.000006347 -0.000000661 0.000000475 12 6 0.000003058 0.000000406 0.000000575 13 6 0.000000400 0.000000862 0.000000286 14 6 -0.000001159 0.000003123 0.000001138 15 6 -0.000004029 0.000003396 0.000000834 16 6 -0.000000981 0.000003153 0.000001035 17 6 -0.000000156 0.000004038 0.000001538 18 6 -0.000001118 0.000001624 0.000000566 19 6 -0.000003172 -0.000005910 -0.000002661 20 6 -0.000001662 -0.000000205 -0.000000287 21 6 -0.000000826 -0.000000039 -0.000000158 22 6 -0.000001384 -0.000001843 -0.000000917 23 6 -0.000002754 -0.000003949 -0.000001864 24 6 -0.000003483 -0.000004217 -0.000002107 25 6 -0.000002894 -0.000002389 -0.000001224 26 6 0.000000171 0.000000883 0.000000288 27 6 -0.000001274 -0.000000841 -0.000000488 28 6 -0.000001408 -0.000000746 -0.000000371 29 6 -0.000000050 0.000001040 0.000000356 30 6 0.000001380 0.000002736 0.000001210 31 6 0.000001498 0.000002555 0.000001201 32 1 0.000006625 -0.000006683 -0.000001770 33 1 0.000006930 0.000000822 0.000001211 34 1 -0.000001314 -0.000001149 -0.000000666 35 1 -0.000000131 0.000004756 0.000001834 36 1 0.000000136 0.000004847 0.000001912 37 1 0.000000155 0.000001604 0.000000633 38 1 -0.000000780 -0.000001696 -0.000000756 39 1 -0.000004440 -0.000005862 -0.000002797 40 1 -0.000003522 -0.000002544 -0.000001397 41 1 -0.000002317 -0.000002234 -0.000001167 42 1 -0.000000188 0.000001054 0.000000388 43 1 0.000002402 0.000004172 0.000001896 44 1 0.000004090 0.000002327 0.000001401 45 1 0.000003168 0.000000088 0.000000416 46 1 -0.000005080 0.000001772 0.000000058 47 1 -0.000005002 0.000005041 0.000001330 48 1 -0.000004235 0.000003492 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007469 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000051 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= 9.09D-12 DEPred=-1.75D-11 R=-5.21D-01 Trust test=-5.21D-01 RLast= 9.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-4.68530087D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 -0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 -0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 -0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 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D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.851794D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103204 6.706965 2 9 0 -1.697971 11.030851 3.033315 3 9 0 2.321152 9.169687 -0.074236 4 8 0 1.177312 8.315306 4.492342 5 7 0 1.079638 11.286670 4.980769 6 7 0 2.365443 11.070328 5.325501 7 7 0 2.158561 13.025067 4.211878 8 7 0 -0.480506 7.326293 6.511772 9 7 0 3.577034 4.014994 12.028593 10 6 0 2.968294 12.140100 4.844109 11 6 0 0.977242 12.448365 4.315574 12 6 0 0.046913 10.313800 5.240856 13 6 0 0.063485 9.133607 4.239505 14 6 0 -1.258126 8.319255 4.395879 15 6 0 -1.262494 7.089578 3.487094 16 6 0 -1.427895 7.895378 5.824323 17 6 0 -2.170518 7.374879 8.072298 18 6 0 -0.877200 7.027846 7.795477 19 6 0 2.820718 4.525142 11.313071 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209353 6.270763 10.078598 22 6 0 0.686379 5.659854 10.934078 23 6 0 1.889801 5.153194 10.432558 24 6 0 2.181344 5.264804 9.070377 25 6 0 1.275686 5.875456 8.223210 26 6 0 0.192758 9.629654 2.811895 27 6 0 1.221339 9.171608 1.995012 28 6 0 1.317710 9.627945 0.693632 29 6 0 0.424069 10.533392 0.153382 30 6 0 -0.604298 11.000357 0.960182 31 6 0 -0.697941 10.542408 2.259041 32 1 0 4.028988 12.289457 4.960275 33 1 0 0.037474 12.824266 3.946810 34 1 0 0.991860 7.854066 5.328290 35 1 0 -2.085132 8.975073 4.125305 36 1 0 -2.727345 7.232257 8.982029 37 1 0 -1.127543 6.672576 10.482523 38 1 0 0.464514 5.577977 11.988021 39 1 0 3.110637 4.872244 8.683969 40 1 0 1.494869 5.956637 7.169164 41 1 0 1.937681 8.464726 2.381703 42 1 0 0.534559 10.864833 -0.868150 43 1 0 -1.328844 11.713573 0.596336 44 1 0 -0.907559 10.831514 5.209447 45 1 0 0.199140 9.921035 6.243299 46 1 0 -0.412074 6.452168 3.721669 47 1 0 -2.178024 6.518111 3.627606 48 1 0 -1.197657 7.387402 2.442121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849525 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382587 3.401931 5.619257 3.012824 0.000000 6 N 6.201959 4.665512 5.724645 3.113832 1.348680 7 N 7.487677 4.498750 5.767250 4.819062 2.185701 8 N 2.551101 5.225479 7.390730 2.793672 4.523562 9 N 9.328373 12.568331 13.214635 9.002579 10.430057 10 C 7.364365 5.126737 5.782064 4.237971 2.077026 11 C 6.296997 3.287902 5.641476 4.141672 1.342573 12 C 3.966825 2.903793 5.893332 2.414965 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752983 3.991138 5.463739 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301182 17 C 1.711870 6.243459 9.474305 4.990837 5.951737 18 C 2.538386 6.275021 8.760669 4.097471 5.467118 19 C 8.171588 11.458497 12.308214 7.974238 9.425905 20 C 3.975442 7.546959 9.488468 4.771022 6.242615 21 C 4.688198 8.631943 10.857590 6.108130 7.266959 22 C 6.059624 9.846562 11.669378 6.984869 8.201073 23 C 6.749035 10.107806 11.256598 6.767034 8.246084 24 C 6.283986 9.205569 9.944426 5.592141 7.362169 25 C 4.971895 7.896565 8.988469 4.458915 6.311347 26 C 5.204105 2.363733 3.615437 2.349630 2.869891 27 C 6.352218 3.613478 2.343370 2.640426 3.661736 28 C 7.503054 4.066521 1.344068 4.021559 4.602998 29 C 7.740919 3.611721 2.347430 4.930908 4.929590 30 C 6.833820 2.344127 3.602726 4.781192 4.368379 31 C 5.531199 1.355778 4.055056 3.669359 3.334894 32 H 8.283853 6.172141 6.164087 4.913745 3.115231 33 H 6.208927 2.657552 5.894061 4.682687 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451268 35 H 2.844879 2.359779 6.090104 3.348664 4.011368 36 H 2.442370 7.132750 10.547838 6.047861 6.851385 37 H 4.410474 8.649315 11.383068 6.625194 7.512045 38 H 6.753045 10.704995 12.721852 8.011632 9.059202 39 H 7.106784 9.642668 9.787618 5.758659 7.680073 40 H 4.915170 7.283345 7.967012 3.581834 5.776742 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587612 5.970603 5.889390 43 H 7.269883 2.557583 4.499277 5.745251 5.020586 44 H 3.696800 2.323798 6.411206 3.345479 2.051443 45 H 3.624933 3.890337 6.706617 2.569247 2.057722 46 H 4.223804 4.805382 5.409652 2.567366 5.213727 47 H 3.538354 4.576948 6.401334 3.903327 5.931490 48 H 4.648443 3.724854 4.678740 3.271833 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850202 6.688065 0.000000 9 N 9.806994 12.012265 7.606816 0.000000 10 C 1.318931 1.355931 6.152077 10.862998 0.000000 11 C 2.201372 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587314 3.289163 9.910101 3.468032 13 C 3.198325 4.419680 2.953897 9.960680 4.224033 14 C 4.643581 5.818271 2.463263 10.008185 5.715102 15 C 5.691049 6.889047 3.133084 10.287435 6.726725 16 C 4.971774 6.463463 1.301534 8.865646 6.189099 17 C 6.463449 8.097431 2.300813 7.744382 7.715952 18 C 5.740833 7.617393 1.376348 6.843738 7.045106 19 C 8.882439 11.095680 6.465061 1.159412 9.992839 20 C 6.220470 8.289010 2.455742 5.377784 7.515801 21 C 7.228923 9.254515 3.729600 4.819513 8.482124 22 C 7.971738 10.079764 4.867795 3.501345 9.180873 23 C 7.830755 10.036706 5.070826 2.586423 9.011701 24 C 6.911012 9.155720 4.228670 3.501574 8.108657 25 C 6.047394 8.245435 2.849239 4.820629 7.316352 26 C 3.621369 4.165714 4.409971 11.310405 4.258619 27 C 4.000784 4.543350 5.167454 11.524440 4.470028 28 C 4.963107 4.962412 6.510141 12.848779 5.124628 29 C 5.550500 5.068363 7.178639 13.908679 5.572927 30 C 5.280177 4.722963 6.658395 13.740035 5.398826 31 C 4.366486 4.258729 5.336328 12.503068 4.761982 32 H 2.094528 2.144695 6.882999 10.891837 1.077439 33 H 3.224365 2.146997 6.088927 12.467838 3.140531 34 H 3.497296 5.417271 1.961386 8.143443 4.744556 35 H 5.063415 5.866760 3.314894 10.914416 6.005929 36 H 7.351018 8.954500 3.340553 7.705682 8.581934 37 H 7.624700 9.511762 4.075889 5.620153 8.857845 38 H 8.841301 10.899419 5.825717 3.483151 10.018275 39 H 7.088785 9.347437 4.861801 3.484095 8.221102 40 H 5.505163 7.690821 2.492033 5.632002 6.768461 41 H 3.954503 4.918846 4.919464 10.749423 4.542464 42 H 6.461864 5.754189 8.247113 14.916533 6.338713 43 H 6.035439 5.191740 7.413521 14.629842 6.057301 44 H 3.283754 3.899733 3.763641 10.633780 4.107080 45 H 2.618414 4.195357 2.695678 8.930908 3.814471 46 H 5.622657 7.074707 2.924628 9.531935 6.711134 47 H 6.651963 7.841417 3.442838 10.486318 7.718239 48 H 5.879924 6.795551 4.132808 11.228146 6.761126 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529057 0.000000 16 C 5.365696 2.892102 2.503812 1.499647 2.477763 17 C 7.054192 4.644493 4.772232 3.903890 4.682948 18 C 6.703037 4.263516 4.238402 3.656515 4.326018 19 C 10.730370 8.835970 8.881196 8.881431 9.192110 20 C 7.544415 5.242685 5.249833 4.912716 5.438188 21 C 8.531308 6.309958 6.508866 6.131031 6.725139 22 C 9.485414 7.381118 7.567844 7.321308 7.829418 23 C 9.563983 7.548633 7.585053 7.508320 7.869309 24 C 8.698365 6.686807 6.541429 6.558243 6.809029 25 C 7.652569 5.486640 5.287239 5.200079 5.508834 26 C 3.289619 2.527682 1.516853 2.516191 3.004270 27 C 4.022652 3.635847 2.525830 3.555055 3.567995 28 C 4.603167 4.771013 3.793503 4.696194 4.572110 29 C 4.614863 5.106158 4.334260 5.072570 5.081140 30 C 3.982041 4.384017 3.832055 4.406792 4.702414 31 C 3.266226 3.081929 2.546905 3.134054 3.707947 32 H 3.123147 4.454084 5.118995 6.635858 7.563649 33 H 1.077243 2.824373 3.702338 4.709073 5.898127 34 H 4.704614 2.636449 1.919521 2.479562 3.009411 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918810 5.584692 5.821975 4.936895 5.688625 37 H 8.707533 6.489449 6.815461 6.306809 7.009147 38 H 10.311719 8.253887 8.534801 8.253648 8.805297 39 H 9.001770 7.131057 6.870053 7.025360 7.144814 40 H 7.110094 4.979941 4.552461 4.566405 4.737536 41 H 4.531189 3.894719 2.722396 3.780377 3.654318 42 H 5.438248 6.153161 5.413612 6.115856 6.037392 43 H 4.437418 5.042186 4.676268 5.095383 5.453643 44 H 2.639260 1.086292 2.183255 2.663876 4.134557 45 H 3.272455 1.087350 2.157229 2.846451 4.213098 46 H 6.183631 4.175021 2.772080 2.157864 1.088362 47 H 6.752548 4.686168 3.498514 2.163464 1.088353 48 H 5.818363 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192004 5.722788 10.258275 6.734839 27 C 4.828128 7.187930 6.530312 10.534415 7.363124 28 C 6.071583 8.466921 7.874919 11.877295 8.739323 29 C 6.522917 8.911639 8.507864 12.898901 9.517924 30 C 5.829157 8.135068 7.910536 12.682329 9.047120 31 C 4.500092 6.782011 6.560213 11.426457 7.714713 32 H 7.059184 8.501272 7.732631 10.104579 8.038578 33 H 5.474147 7.182666 7.017645 11.440442 8.010794 34 H 2.470419 4.214241 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326772 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157531 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847978 7.102671 6.268742 9.801501 6.920578 42 H 7.580111 9.971401 9.579873 13.921220 10.586379 43 H 6.474586 8.684624 8.601608 13.555104 9.809004 44 H 3.044620 4.662543 4.599604 9.535440 5.744030 45 H 2.631743 3.929812 3.455185 7.854357 4.314527 46 H 2.745160 4.782415 4.140490 8.473120 5.014407 47 H 2.699096 4.526521 4.395807 9.382202 5.560866 48 H 3.427877 5.713625 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015536 9.053884 8.999619 7.885112 6.674508 27 C 8.706673 9.619017 9.369454 8.139135 7.046845 28 C 10.083659 11.000502 10.733003 9.484341 8.412936 29 C 10.820404 11.834001 11.694287 10.505181 9.356481 30 C 10.279619 11.387072 11.407706 10.316571 9.085732 31 C 8.923628 10.050469 10.126520 9.085026 7.826044 32 H 8.965793 9.529480 9.243822 8.345805 7.704987 33 H 8.978204 10.028548 10.214763 9.380436 8.252680 34 H 5.149290 6.027665 5.844190 4.703442 3.517956 35 H 6.802466 8.064201 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267311 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286460 9.087144 8.705446 7.418709 6.423843 42 H 11.894965 12.899901 12.734422 11.525908 10.396922 43 H 10.990484 12.148150 12.253551 11.212378 9.951703 44 H 6.707949 7.877696 8.206670 7.445560 6.197729 45 H 5.310449 6.355979 6.568145 5.796722 4.630951 46 H 6.362747 7.338474 7.212627 6.061710 4.842004 47 H 6.749233 7.894678 8.044722 7.085099 5.784522 48 H 7.780708 8.868334 8.852749 7.736721 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138750 5.137768 5.713048 6.259826 6.255387 33 H 3.393773 4.307315 4.736945 4.448332 3.557874 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234989 8.256609 9.528867 9.938506 9.113503 37 H 8.326226 9.154248 10.513604 11.135733 10.472749 38 H 10.034501 10.646464 12.028857 12.830294 12.335226 39 H 8.101125 8.172890 9.469782 10.584761 10.536195 40 H 5.845711 6.097762 7.445965 8.444791 8.270252 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898865 4.197629 5.176194 5.236974 4.263418 45 H 3.443759 4.433336 5.668854 6.124758 5.451768 46 H 3.360049 3.611750 4.716643 5.485271 5.324358 47 H 3.995959 4.611082 5.522628 5.913002 5.448146 48 H 2.664147 3.038887 3.795301 4.214922 3.949893 31 32 33 34 35 31 C 0.000000 32 H 5.717753 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416209 5.388161 5.246163 0.000000 35 H 2.804243 7.004625 4.399273 3.488797 0.000000 36 H 7.763642 9.348679 8.016746 5.250613 5.199770 37 H 9.098671 9.414584 9.050751 5.696834 6.828813 38 H 10.984076 10.350779 10.832919 7.057669 8.936624 39 H 9.377406 8.350109 9.752931 4.963977 8.038074 40 H 7.067321 7.169766 7.724758 2.691110 5.585019 41 H 3.358320 5.064698 5.006589 3.154339 4.414026 42 H 3.376735 6.943424 5.222099 6.904326 5.947148 43 H 2.129379 6.934116 3.784989 6.532446 4.530450 44 H 2.971938 5.153366 2.541338 3.533711 2.451206 45 H 4.131001 4.682233 3.705232 2.395414 3.255555 46 H 4.353283 7.438489 6.391902 2.552954 3.054030 47 H 4.500953 8.579710 6.691630 3.837351 2.508585 48 H 3.199577 7.595331 5.774870 3.652633 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263645 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768729 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844812 10.138288 7.348491 5.422765 42 H 10.993710 12.213738 13.900967 11.566776 9.466309 43 H 9.610299 11.099049 13.062624 11.485756 9.182469 44 H 5.522558 6.719412 8.685119 7.983176 5.777246 45 H 4.826436 5.503054 7.206552 6.318542 4.272304 46 H 5.800035 6.802178 8.358539 6.287294 3.970794 47 H 5.429696 6.936660 8.818355 7.499708 5.133033 48 H 6.718215 8.072420 9.857030 7.990500 5.625098 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246439 4.715539 0.000000 45 H 4.478312 7.181641 6.118507 1.767090 0.000000 46 H 3.371535 6.436938 6.187937 4.651630 4.331886 47 H 4.720234 6.816445 6.074746 4.766733 4.906388 48 H 3.315813 5.104017 4.705304 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704135 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 3134.6470183078 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071662822 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000009 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 111. Iteration 1 A*A^-1 deviation from orthogonality is 4.42D-15 for 1364 31. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 111. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3008 1520. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000085 0.000005667 0.000002249 2 9 0.000002917 0.000004245 0.000002020 3 9 -0.000002761 -0.000002420 -0.000001241 4 8 -0.000000991 -0.000001353 -0.000000758 5 7 0.000004633 -0.000001461 0.000000367 6 7 0.000004386 -0.000003658 -0.000001131 7 7 0.000007750 -0.000003002 -0.000000210 8 7 -0.000001428 0.000001265 0.000000221 9 7 -0.000003632 -0.000007444 -0.000003328 10 6 0.000006217 -0.000004491 -0.000001077 11 6 0.000006509 -0.000001212 0.000000381 12 6 0.000003233 0.000000761 0.000000640 13 6 0.000000098 0.000000693 0.000000373 14 6 -0.000001104 0.000003230 0.000001032 15 6 -0.000004065 0.000003378 0.000000790 16 6 -0.000000814 0.000003186 0.000001185 17 6 -0.000000361 0.000004023 0.000001513 18 6 -0.000001083 0.000001794 0.000000497 19 6 -0.000003252 -0.000005884 -0.000002679 20 6 -0.000001596 -0.000000280 -0.000000303 21 6 -0.000000908 -0.000000033 -0.000000077 22 6 -0.000001389 -0.000001917 -0.000000869 23 6 -0.000002601 -0.000004024 -0.000001860 24 6 -0.000003396 -0.000004217 -0.000001983 25 6 -0.000002945 -0.000002322 -0.000001306 26 6 0.000000136 0.000000830 0.000000411 27 6 -0.000001273 -0.000000868 -0.000000475 28 6 -0.000001303 -0.000000731 -0.000000538 29 6 -0.000000085 0.000001014 0.000000422 30 6 0.000001349 0.000002749 0.000001246 31 6 0.000001398 0.000002686 0.000001176 32 1 0.000006547 -0.000006717 -0.000001792 33 1 0.000006776 0.000000956 0.000001145 34 1 -0.000001341 -0.000001219 -0.000000568 35 1 -0.000000101 0.000004766 0.000001812 36 1 0.000000112 0.000004861 0.000001862 37 1 0.000000163 0.000001529 0.000000615 38 1 -0.000000795 -0.000001718 -0.000000757 39 1 -0.000004439 -0.000005824 -0.000002794 40 1 -0.000003512 -0.000002503 -0.000001409 41 1 -0.000002277 -0.000002296 -0.000001139 42 1 -0.000000182 0.000001054 0.000000380 43 1 0.000002441 0.000004150 0.000001904 44 1 0.000004069 0.000002366 0.000001405 45 1 0.000003097 0.000000060 0.000000403 46 1 -0.000005032 0.000001764 0.000000072 47 1 -0.000005000 0.000005049 0.000001343 48 1 -0.000004248 0.000003516 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007750 RMS 0.000002796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000054 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= -2.46D-11 DEPred=-1.85D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 9.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.93065997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 -0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 0.00000 0.00000 -0.00000 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D102 -0.00914 -0.00000 0.00000 -0.00000 -0.00000 -0.00914 D103 -0.00148 0.00000 0.00000 0.00000 0.00000 -0.00148 D104 3.13880 0.00000 0.00000 0.00000 0.00000 3.13880 D105 0.02864 -0.00000 0.00000 0.00000 0.00000 0.02864 D106 -3.13394 0.00000 0.00000 0.00000 0.00000 -3.13394 D107 -3.11942 -0.00000 0.00000 -0.00000 -0.00000 -3.11942 D108 0.00119 -0.00000 0.00000 -0.00000 -0.00000 0.00119 D109 3.14132 0.00000 0.00000 0.00000 0.00000 3.14132 D110 -0.00130 -0.00000 0.00000 -0.00000 -0.00000 -0.00130 D111 0.00104 -0.00000 0.00000 -0.00000 -0.00000 0.00104 D112 -3.14157 -0.00000 0.00000 -0.00000 -0.00000 -3.14157 D113 -3.13826 -0.00000 0.00000 -0.00000 -0.00000 -3.13826 D114 -0.00099 -0.00000 0.00000 -0.00000 -0.00000 -0.00099 D115 0.00435 0.00000 0.00000 0.00000 0.00000 0.00435 D116 -3.14156 0.00000 0.00000 0.00000 0.00000 -3.14156 D117 -0.00453 -0.00000 0.00000 -0.00000 -0.00000 -0.00453 D118 3.13424 0.00000 0.00000 -0.00000 -0.00000 3.13424 D119 3.14143 -0.00000 0.00000 -0.00000 -0.00000 3.14143 D120 -0.00298 0.00000 0.00000 0.00000 0.00000 -0.00298 D121 3.12267 0.00000 0.00000 0.00000 0.00000 3.12267 D122 0.00187 0.00000 0.00000 0.00000 0.00000 0.00187 D123 -0.01617 0.00000 0.00000 0.00000 0.00000 -0.01617 D124 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 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=-1.892189D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103175 6.706958 2 9 0 -1.697965 11.030864 3.033323 3 9 0 2.321131 9.169671 -0.074246 4 8 0 1.177305 8.315298 4.492336 5 7 0 1.079658 11.286659 4.980768 6 7 0 2.365460 11.070303 5.325500 7 7 0 2.158601 13.025043 4.211875 8 7 0 -0.480508 7.326305 6.511776 9 7 0 3.577051 4.015036 12.028604 10 6 0 2.968323 12.140068 4.844108 11 6 0 0.977276 12.448353 4.315570 12 6 0 0.046922 10.313801 5.240856 13 6 0 0.063481 9.133608 4.239505 14 6 0 -1.258134 8.319265 4.395883 15 6 0 -1.262516 7.089591 3.487092 16 6 0 -1.427900 7.895381 5.824325 17 6 0 -2.170533 7.374848 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820730 4.525174 11.313080 20 6 0 0.069097 6.385313 8.712489 21 6 0 -0.209382 6.270712 10.078590 22 6 0 0.686354 5.659813 10.934071 23 6 0 1.889808 5.153215 10.432564 24 6 0 2.181377 5.264877 9.070393 25 6 0 1.275714 5.875518 8.223224 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995007 28 6 0 1.317695 9.627936 0.693627 29 6 0 0.424058 10.533390 0.153381 30 6 0 -0.604302 11.000363 0.960185 31 6 0 -0.697943 10.542415 2.259045 32 1 0 4.029019 12.289413 4.960274 33 1 0 0.037512 12.824265 3.946806 34 1 0 0.991854 7.854063 5.328287 35 1 0 -2.085137 8.975090 4.125316 36 1 0 -2.727365 7.232212 8.982015 37 1 0 -1.127598 6.672474 10.482506 38 1 0 0.464469 5.577895 11.988006 39 1 0 3.110694 4.872365 8.683994 40 1 0 1.494919 5.956738 7.169185 41 1 0 1.937664 8.464713 2.381695 42 1 0 0.534546 10.864831 -0.868152 43 1 0 -1.328844 11.713585 0.596342 44 1 0 -0.907545 10.831525 5.209448 45 1 0 0.199146 9.921034 6.243299 46 1 0 -0.412095 6.452177 3.721656 47 1 0 -2.178046 6.518127 3.627611 48 1 0 -1.197688 7.387420 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849545 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382622 3.401936 5.619258 3.012820 0.000000 6 N 6.201987 4.665518 5.724651 3.113828 1.348680 7 N 7.487717 4.498760 5.767248 4.819056 2.185702 8 N 2.551101 5.225476 7.390728 2.793669 4.523551 9 N 9.328374 12.568322 13.214635 9.002576 10.430028 10 C 7.364398 5.126746 5.782069 4.237966 2.077026 11 C 6.297038 3.287909 5.641470 4.141666 1.342573 12 C 3.966857 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991134 5.463733 2.909570 5.033114 16 C 1.731166 4.206409 7.104378 2.955946 4.301187 17 C 1.711870 6.243473 9.474305 4.990844 5.951765 18 C 2.538386 6.275026 8.760669 4.097475 5.467124 19 C 8.171589 11.458490 12.308214 7.974236 9.425879 20 C 3.975443 7.546959 9.488468 4.771023 6.242610 21 C 4.688198 8.631959 10.857602 6.108147 7.266990 22 C 6.059624 9.846573 11.669389 6.984883 8.201092 23 C 6.749037 10.107801 11.256598 6.767033 8.246063 24 C 6.283988 9.205549 9.944414 5.592123 7.362112 25 C 4.971897 7.896546 8.988455 4.458894 6.311292 26 C 5.204115 2.363733 3.615437 2.349629 2.869892 27 C 6.352221 3.613478 2.343370 2.640425 3.661736 28 C 7.503058 4.066521 1.344068 4.021557 4.603000 29 C 7.740925 3.611721 2.347430 4.930907 4.929593 30 C 6.833830 2.344127 3.602726 4.781191 4.368384 31 C 5.531212 1.355778 4.055056 3.669358 3.334898 32 H 8.283884 6.172150 6.164095 4.913739 3.115231 33 H 6.208973 2.657559 5.894050 4.682682 2.125883 34 H 4.138780 4.753320 5.717093 0.972596 3.451260 35 H 2.844880 2.359779 6.090104 3.348664 4.011369 36 H 2.442368 7.132766 10.547839 6.047870 6.851419 37 H 4.410473 8.649348 11.383090 6.625224 7.512111 38 H 6.753044 10.705015 12.721870 8.011653 9.059241 39 H 7.106786 9.642635 9.787595 5.758627 7.679985 40 H 4.915175 7.283311 7.966985 3.581788 5.776649 41 H 6.501284 4.497505 2.583729 2.248394 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889393 43 H 7.269895 2.557584 4.499277 5.745250 5.020591 44 H 3.696843 2.323794 6.411202 3.345481 2.051442 45 H 3.624965 3.890334 6.706619 2.569251 2.057722 46 H 4.223789 4.805376 5.409636 2.567364 5.213723 47 H 3.538322 4.576948 6.401329 3.903326 5.931490 48 H 4.648424 3.724846 4.678739 3.271840 5.180261 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850186 6.688054 0.000000 9 N 9.806954 12.012223 7.606818 0.000000 10 C 1.318931 1.355931 6.152062 10.862950 0.000000 11 C 2.201372 1.318656 5.760541 11.720519 2.082946 12 C 2.440303 3.587315 3.289157 9.910084 3.468032 13 C 3.198325 4.419679 2.953893 9.960674 4.224033 14 C 4.643580 5.818272 2.463265 10.008188 5.715101 15 C 5.691048 6.889046 3.133095 10.287455 6.726724 16 C 4.971774 6.463468 1.301534 8.865647 6.189101 17 C 6.463471 8.097463 2.300813 7.744384 7.715978 18 C 5.740834 7.617400 1.376349 6.843739 7.045108 19 C 8.882404 11.095644 6.465062 1.159412 9.992797 20 C 6.220459 8.289004 2.455743 5.377784 7.515790 21 C 7.228952 9.254549 3.729604 4.819513 8.482155 22 C 7.971755 10.079785 4.867798 3.501345 9.180890 23 C 7.830726 10.036678 5.070827 2.586423 9.011667 24 C 6.910939 9.155649 4.228669 3.501574 8.108577 25 C 6.047325 8.245370 2.849237 4.820629 7.316279 26 C 3.621373 4.165715 4.409968 11.310400 4.258623 27 C 4.000787 4.543348 5.167452 11.524438 4.470031 28 C 4.963113 4.962412 6.510138 12.848777 5.124634 29 C 5.550508 5.068368 7.178636 13.908675 5.572936 30 C 5.280185 4.722971 6.658393 13.740029 5.398837 31 C 4.366492 4.258736 5.336325 12.503061 4.761991 32 H 2.094528 2.144695 6.882981 10.891781 1.077439 33 H 3.224364 2.146997 6.088923 12.467811 3.140531 34 H 3.497284 5.417260 1.961384 8.143441 4.744544 35 H 5.063415 5.866765 3.314893 10.914415 6.005931 36 H 7.351048 8.954540 3.340553 7.705685 8.581969 37 H 7.624767 9.511838 4.075895 5.620153 8.857917 38 H 8.841341 10.899464 5.825720 3.483152 10.018318 39 H 7.088674 9.347326 4.861798 3.484095 8.220980 40 H 5.505049 7.690715 2.492029 5.632001 6.768343 41 H 3.954504 4.918840 4.919461 10.749422 4.542464 42 H 6.461872 5.754194 8.247111 14.916529 6.338724 43 H 6.035448 5.191751 7.413519 14.629835 6.057314 44 H 3.283754 3.899734 3.763640 10.633768 4.107080 45 H 2.618414 4.195358 2.695668 8.930891 3.814471 46 H 5.622652 7.074699 2.924645 9.531964 6.711127 47 H 6.651961 7.841418 3.442847 10.486338 7.718238 48 H 5.879927 6.795551 4.132818 11.228170 6.761129 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439236 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866803 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892108 2.503813 1.499648 2.477763 17 C 7.054225 4.644519 4.772241 3.903890 4.682937 18 C 6.703045 4.263524 4.238406 3.656517 4.326020 19 C 10.730342 8.835956 8.881191 8.881434 9.192129 20 C 7.544412 5.242685 5.249833 4.912718 5.438197 21 C 8.531343 6.309986 6.508882 6.131036 6.725139 22 C 9.485435 7.381137 7.567856 7.321313 7.829423 23 C 9.563962 7.548623 7.585050 7.508323 7.869325 24 C 8.698307 6.686770 6.541410 6.558244 6.809056 25 C 7.652515 5.486602 5.287218 5.200079 5.508859 26 C 3.289617 2.527682 1.516853 2.516189 3.004266 27 C 4.022646 3.635847 2.525830 3.555053 3.567990 28 C 4.603163 4.771013 3.793503 4.696192 4.572104 29 C 4.614862 5.106158 4.334260 5.072568 5.081133 30 C 3.982044 4.384017 3.832055 4.406791 4.702408 31 C 3.266229 3.081929 2.546905 3.134053 3.707942 32 H 3.123147 4.454084 5.118995 6.635857 7.563647 33 H 1.077243 2.824374 3.702337 4.709076 5.898126 34 H 4.704605 2.636446 1.919520 2.479563 3.009419 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918851 5.584722 5.821987 4.936894 5.688611 37 H 8.707605 6.489504 6.815491 6.306817 7.009138 38 H 10.311763 8.253919 8.534821 8.253654 8.805297 39 H 9.001678 7.130998 6.870021 7.025359 7.144848 40 H 7.110003 4.979873 4.552421 4.566402 4.737575 41 H 4.531182 3.894719 2.722396 3.780375 3.654314 42 H 5.438247 6.153161 5.413612 6.115854 6.037385 43 H 4.437423 5.042186 4.676268 5.095382 5.453636 44 H 2.639261 1.086292 2.183255 2.663879 4.134560 45 H 3.272456 1.087350 2.157229 2.846449 4.213099 46 H 6.183624 4.175021 2.772077 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818361 4.236234 2.805407 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015041 2.496366 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195471 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258271 6.734839 27 C 4.828127 7.187933 6.530313 10.534413 7.363124 28 C 6.071582 8.466924 7.874919 11.877293 8.739323 29 C 6.522917 8.911643 8.507866 12.898898 9.517924 30 C 5.829158 8.135076 7.910538 12.682324 9.047120 31 C 4.500094 6.782021 6.560217 11.426452 7.714713 32 H 7.059183 8.501295 7.732630 10.104529 8.038563 33 H 5.474158 7.182703 7.017658 11.440420 8.010796 34 H 2.470420 4.214248 3.203600 7.088303 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050259 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667716 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847975 7.102672 6.268742 9.801500 6.920578 42 H 7.580110 9.971405 9.579874 13.921218 10.586379 43 H 6.474588 8.684633 8.601611 13.555098 9.809005 44 H 3.044632 4.662576 4.599618 9.535430 5.744035 45 H 2.631746 3.929840 3.455193 7.854342 4.314526 46 H 2.745162 4.782409 4.140498 8.473147 5.014423 47 H 2.699092 4.526499 4.395803 9.382220 5.560871 48 H 3.427876 5.713615 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053896 8.999616 7.885094 6.674490 27 C 8.706686 9.619029 9.369453 8.139120 7.046829 28 C 10.083672 11.000514 10.733002 9.484327 8.412921 29 C 10.820417 11.834012 11.694285 10.505166 9.356466 30 C 10.279633 11.387084 11.407703 10.316554 9.085715 31 C 8.923644 10.050481 10.126517 9.085008 7.826026 32 H 8.965822 9.529494 9.243782 8.345715 7.704906 33 H 8.978240 10.028572 10.214748 9.380387 8.252635 34 H 5.149305 6.027676 5.844189 4.703426 3.517936 35 H 6.802469 8.064203 8.377845 7.511498 6.139667 36 H 2.909844 4.235143 5.267314 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087155 8.705446 7.418695 6.423828 42 H 11.894978 12.899912 12.734421 11.525893 10.396907 43 H 10.990499 12.148161 12.253547 11.212361 9.951687 44 H 6.707980 7.877718 8.206663 7.445530 6.197699 45 H 5.310480 6.355999 6.568133 5.796680 4.630907 46 H 6.362753 7.338485 7.212652 6.061747 4.842040 47 H 6.749220 7.894672 8.044737 7.085131 5.784554 48 H 7.780711 8.868342 8.852768 7.736749 6.467204 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138755 5.137772 5.713057 6.259839 6.255400 33 H 3.393768 4.307307 4.736936 4.448325 3.557871 34 H 3.181747 3.591562 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234997 8.256613 9.528871 9.938512 9.113512 37 H 8.326255 9.154273 10.513628 11.135759 10.472777 38 H 10.034520 10.646482 12.028875 12.830312 12.335245 39 H 8.101095 8.172863 9.469756 10.584734 10.536166 40 H 5.845676 6.097730 7.445936 8.444761 8.270221 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263414 45 H 3.443759 4.433338 5.668855 6.124758 5.451768 46 H 3.360039 3.611737 4.716628 5.485256 5.324346 47 H 3.995957 4.611079 5.522624 5.912999 5.448144 48 H 2.664145 3.038888 3.795299 4.214915 3.949885 31 32 33 34 35 31 C 0.000000 32 H 5.717763 0.000000 33 H 2.931940 4.152748 0.000000 34 H 4.416208 5.388147 5.246157 0.000000 35 H 2.804244 7.004627 4.399279 3.488798 0.000000 36 H 7.763654 9.348711 8.016791 5.250620 5.199769 37 H 9.098701 9.414657 9.050823 5.696860 6.828820 38 H 10.984095 10.350822 10.832963 7.057687 8.936628 39 H 9.377375 8.349971 9.752852 4.963948 8.038069 40 H 7.067287 7.169639 7.724680 2.691063 5.585014 41 H 3.358320 5.064698 5.006581 3.154339 4.414026 42 H 3.376735 6.943438 5.222092 6.904325 5.947149 43 H 2.129379 6.934131 3.784990 6.532446 4.530452 44 H 2.971934 5.153366 2.541340 3.533711 2.451207 45 H 4.131001 4.682233 3.705234 2.395412 3.255550 46 H 4.353273 7.438480 6.391897 2.552963 3.054030 47 H 4.500952 8.579708 6.691633 3.837355 2.508587 48 H 3.199571 7.595334 5.774866 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304016 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844835 10.138306 7.348465 5.422732 42 H 10.993715 12.213764 13.900986 11.566749 9.466281 43 H 9.610311 11.099079 13.062644 11.485726 9.182439 44 H 5.522596 6.719470 8.685154 7.983126 5.777192 45 H 4.826468 5.503115 7.206588 6.318478 4.272228 46 H 5.800026 6.802174 8.358546 6.287341 3.970846 47 H 5.429669 6.936631 8.818341 7.499754 5.133086 48 H 6.718201 8.072415 9.857033 7.990536 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657596 6.246435 4.715535 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371522 6.436923 6.187925 4.651632 4.331889 47 H 4.720230 6.816441 6.074744 4.766737 4.906387 48 H 3.315817 5.104010 4.705294 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389096 0.0704137 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 3134.6467674624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6069154457 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000010 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2892. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3189 386. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2892. Iteration 1 A^-1*A deviation from orthogonality is 3.56D-15 for 1302 830. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000135 0.000005711 0.000002166 2 9 0.000002875 0.000004344 0.000001998 3 9 -0.000002729 -0.000002416 -0.000001295 4 8 -0.000001156 -0.000001317 -0.000000530 5 7 0.000004894 -0.000001052 -0.000000194 6 7 0.000004826 -0.000003777 -0.000000605 7 7 0.000007053 -0.000003161 -0.000000355 8 7 -0.000001493 0.000001266 0.000000402 9 7 -0.000003652 -0.000007465 -0.000003313 10 6 0.000006241 -0.000004964 -0.000001043 11 6 0.000006324 -0.000000635 0.000000464 12 6 0.000003055 0.000000391 0.000000573 13 6 0.000000422 0.000000851 0.000000287 14 6 -0.000001165 0.000003122 0.000001147 15 6 -0.000004030 0.000003399 0.000000839 16 6 -0.000000984 0.000003144 0.000001043 17 6 -0.000000160 0.000004039 0.000001530 18 6 -0.000001108 0.000001625 0.000000552 19 6 -0.000003168 -0.000005914 -0.000002659 20 6 -0.000001662 -0.000000202 -0.000000280 21 6 -0.000000830 -0.000000038 -0.000000161 22 6 -0.000001380 -0.000001842 -0.000000923 23 6 -0.000002752 -0.000003948 -0.000001869 24 6 -0.000003487 -0.000004218 -0.000002104 25 6 -0.000002885 -0.000002394 -0.000001222 26 6 0.000000180 0.000000884 0.000000287 27 6 -0.000001261 -0.000000846 -0.000000499 28 6 -0.000001407 -0.000000752 -0.000000357 29 6 -0.000000052 0.000001044 0.000000352 30 6 0.000001384 0.000002738 0.000001200 31 6 0.000001486 0.000002567 0.000001201 32 1 0.000006632 -0.000006681 -0.000001770 33 1 0.000006932 0.000000819 0.000001212 34 1 -0.000001316 -0.000001143 -0.000000670 35 1 -0.000000135 0.000004758 0.000001833 36 1 0.000000136 0.000004848 0.000001915 37 1 0.000000155 0.000001606 0.000000633 38 1 -0.000000781 -0.000001696 -0.000000751 39 1 -0.000004441 -0.000005862 -0.000002798 40 1 -0.000003523 -0.000002545 -0.000001395 41 1 -0.000002321 -0.000002229 -0.000001170 42 1 -0.000000188 0.000001055 0.000000389 43 1 0.000002403 0.000004171 0.000001898 44 1 0.000004080 0.000002326 0.000001398 45 1 0.000003171 0.000000088 0.000000420 46 1 -0.000005080 0.000001771 0.000000058 47 1 -0.000005003 0.000005040 0.000001329 48 1 -0.000004235 0.000003492 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007465 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000056 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= 4.00D-11 DEPred=-1.89D-11 R=-2.11D+00 Trust test=-2.11D+00 RLast= 9.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-5.32851392D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837608D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 -0.00000 -0.00000 1.91361 A22 1.92781 0.00000 0.00000 -0.00000 -0.00000 1.92781 A23 1.86739 -0.00000 0.00000 0.00000 0.00000 1.86739 A24 1.90082 -0.00000 0.00000 -0.00000 -0.00000 1.90082 A25 1.93953 0.00000 0.00000 0.00000 0.00000 1.93953 A26 1.91475 0.00000 0.00000 0.00000 0.00000 1.91475 A27 1.94186 0.00000 0.00000 0.00000 0.00000 1.94186 A28 1.91654 -0.00000 0.00000 -0.00000 -0.00000 1.91653 A29 1.87956 -0.00000 0.00000 -0.00000 -0.00000 1.87956 A30 1.91611 0.00000 0.00000 0.00000 0.00000 1.91611 A31 1.91164 -0.00000 0.00000 0.00000 0.00000 1.91164 A32 1.89730 -0.00000 0.00000 0.00000 0.00000 1.89730 A33 1.91841 0.00000 0.00000 0.00000 0.00000 1.91841 A34 1.92617 0.00000 0.00000 -0.00000 -0.00000 1.92617 A35 1.92875 0.00000 0.00000 0.00000 0.00000 1.92875 A36 1.89859 -0.00000 0.00000 -0.00000 -0.00000 1.89859 A37 1.89717 -0.00000 0.00000 -0.00000 -0.00000 1.89717 A38 1.89411 -0.00000 0.00000 0.00000 0.00000 1.89411 A39 1.98586 -0.00000 0.00000 0.00000 0.00000 1.98586 A40 2.15094 -0.00000 0.00000 0.00000 0.00000 2.15094 A41 2.14634 0.00000 0.00000 -0.00000 -0.00000 2.14634 A42 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A43 2.10524 0.00000 0.00000 0.00000 0.00000 2.10524 A44 2.24840 -0.00000 0.00000 -0.00000 -0.00000 2.24840 A45 1.98930 -0.00000 0.00000 0.00000 0.00000 1.98930 A46 2.08564 0.00000 0.00000 -0.00000 -0.00000 2.08564 A47 2.20822 -0.00000 0.00000 -0.00000 -0.00000 2.20822 A48 2.11560 -0.00000 0.00000 -0.00000 -0.00000 2.11560 A49 2.09201 0.00000 0.00000 -0.00000 -0.00000 2.09201 A50 2.07558 0.00000 0.00000 0.00000 0.00000 2.07558 A51 2.10834 -0.00000 0.00000 -0.00000 -0.00000 2.10834 A52 2.09870 -0.00000 0.00000 -0.00000 -0.00000 2.09870 A53 2.07606 0.00000 0.00000 0.00000 0.00000 2.07606 A54 2.08994 -0.00000 0.00000 -0.00000 -0.00000 2.08994 A55 2.09984 0.00000 0.00000 0.00000 0.00000 2.09984 A56 2.09338 0.00000 0.00000 0.00000 0.00000 2.09338 A57 2.09376 -0.00000 0.00000 -0.00000 -0.00000 2.09376 A58 2.09497 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12062 A78 2.07783 0.00000 0.00000 0.00000 0.00000 2.07783 A79 2.12173 0.00000 0.00000 0.00000 0.00000 2.12173 A80 2.08362 -0.00000 0.00000 -0.00000 -0.00000 2.08362 A81 2.07382 0.00000 0.00000 0.00000 0.00000 2.07382 A82 2.05768 -0.00000 0.00000 -0.00000 -0.00000 2.05768 A83 2.15150 0.00000 0.00000 0.00000 0.00000 2.15150 A84 3.14147 -0.00000 0.00000 -0.00000 -0.00000 3.14147 A85 3.14146 0.00000 0.00000 0.00000 0.00000 3.14146 D1 0.00054 0.00000 0.00000 0.00000 0.00000 0.00054 D2 3.13291 0.00000 0.00000 0.00001 0.00001 3.13292 D3 0.00533 -0.00000 0.00000 -0.00000 -0.00000 0.00533 D4 -3.12098 -0.00000 0.00000 0.00000 0.00000 -3.12097 D5 1.24371 -0.00000 0.00000 0.00001 0.00001 1.24372 D6 -0.85111 0.00000 0.00000 0.00001 0.00001 -0.85110 D7 -2.93437 -0.00000 0.00000 0.00001 0.00001 -2.93436 D8 0.00645 -0.00000 0.00000 -0.00000 -0.00000 0.00645 D9 3.07607 -0.00000 0.00000 -0.00000 -0.00000 3.07607 D10 -0.00818 0.00000 0.00000 0.00000 0.00000 -0.00818 D11 -3.13726 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3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000234 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-2.010530D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902576 8.103204 6.706965 2 9 0 -1.697970 11.030850 3.033315 3 9 0 2.321153 9.169688 -0.074236 4 8 0 1.177313 8.315305 4.492342 5 7 0 1.079638 11.286670 4.980769 6 7 0 2.365443 11.070327 5.325499 7 7 0 2.158559 13.025068 4.211879 8 7 0 -0.480506 7.326293 6.511772 9 7 0 3.577033 4.014994 12.028594 10 6 0 2.968293 12.140100 4.844108 11 6 0 0.977240 12.448365 4.315575 12 6 0 0.046913 10.313799 5.240856 13 6 0 0.063485 9.133607 4.239505 14 6 0 -1.258126 8.319254 4.395879 15 6 0 -1.262494 7.089577 3.487093 16 6 0 -1.427895 7.895378 5.824322 17 6 0 -2.170518 7.374879 8.072298 18 6 0 -0.877200 7.027846 7.795477 19 6 0 2.820718 4.525142 11.313072 20 6 0 0.069100 6.385312 8.712489 21 6 0 -0.209353 6.270765 10.078599 22 6 0 0.686379 5.659856 10.934078 23 6 0 1.889800 5.153194 10.432558 24 6 0 2.181343 5.264803 9.070377 25 6 0 1.275685 5.875454 8.223210 26 6 0 0.192758 9.629654 2.811895 27 6 0 1.221340 9.171608 1.995012 28 6 0 1.317710 9.627945 0.693632 29 6 0 0.424069 10.533393 0.153383 30 6 0 -0.604298 11.000358 0.960182 31 6 0 -0.697941 10.542409 2.259042 32 1 0 4.028987 12.289457 4.960272 33 1 0 0.037472 12.824267 3.946814 34 1 0 0.991860 7.854065 5.328289 35 1 0 -2.085132 8.975073 4.125305 36 1 0 -2.727345 7.232258 8.982029 37 1 0 -1.127542 6.672579 10.482524 38 1 0 0.464515 5.577980 11.988021 39 1 0 3.110635 4.872241 8.683969 40 1 0 1.494868 5.956634 7.169164 41 1 0 1.937681 8.464726 2.381703 42 1 0 0.534559 10.864835 -0.868150 43 1 0 -1.328843 11.713574 0.596337 44 1 0 -0.907559 10.831513 5.209448 45 1 0 0.199141 9.921034 6.243299 46 1 0 -0.412074 6.452167 3.721669 47 1 0 -2.178024 6.518111 3.627605 48 1 0 -1.197656 7.387402 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849525 0.000000 3 F 8.626090 5.410560 0.000000 4 O 4.647046 4.215471 4.784556 0.000000 5 N 5.382587 3.401930 5.619257 3.012824 0.000000 6 N 6.201959 4.665511 5.724643 3.113832 1.348680 7 N 7.487676 4.498749 5.767251 4.819063 2.185701 8 N 2.551101 5.225479 7.390731 2.793672 4.523562 9 N 9.328373 12.568331 13.214636 9.002579 10.430057 10 C 7.364365 5.126736 5.782063 4.237972 2.077026 11 C 6.296995 3.287901 5.641478 4.141673 1.342573 12 C 3.966824 2.903793 5.893332 2.414964 1.442444 13 C 3.993446 2.856073 4.868955 1.405047 2.493536 14 C 2.844646 3.066398 5.789335 2.437351 3.822668 15 C 3.752983 3.991139 5.463740 2.909569 5.033114 16 C 1.731166 4.206406 7.104380 2.955946 4.301182 17 C 1.711870 6.243458 9.474305 4.990837 5.951737 18 C 2.538386 6.275021 8.760669 4.097471 5.467118 19 C 8.171587 11.458497 12.308215 7.974238 9.425905 20 C 3.975442 7.546958 9.488468 4.771022 6.242615 21 C 4.688198 8.631942 10.857590 6.108130 7.266958 22 C 6.059624 9.846561 11.669378 6.984869 8.201072 23 C 6.749035 10.107806 11.256598 6.767034 8.246084 24 C 6.283986 9.205569 9.944427 5.592142 7.362170 25 C 4.971895 7.896565 8.988470 4.458915 6.311348 26 C 5.204105 2.363733 3.615437 2.349630 2.869891 27 C 6.352218 3.613478 2.343370 2.640426 3.661736 28 C 7.503054 4.066521 1.344068 4.021559 4.602998 29 C 7.740919 3.611721 2.347430 4.930908 4.929590 30 C 6.833820 2.344127 3.602726 4.781192 4.368378 31 C 5.531199 1.355778 4.055056 3.669359 3.334893 32 H 8.283853 6.172139 6.164084 4.913745 3.115231 33 H 6.208925 2.657551 5.894064 4.682688 2.125883 34 H 4.138774 4.753321 5.717094 0.972596 3.451269 35 H 2.844879 2.359779 6.090104 3.348664 4.011367 36 H 2.442370 7.132749 10.547839 6.047861 6.851384 37 H 4.410474 8.649314 11.383068 6.625193 7.512043 38 H 6.753045 10.704994 12.721852 8.011631 9.059200 39 H 7.106784 9.642668 9.787619 5.758660 7.680075 40 H 4.915170 7.283346 7.967013 3.581835 5.776744 41 H 6.501283 4.497505 2.583729 2.248396 3.931253 42 H 8.764866 4.498131 2.587612 5.970603 5.889389 43 H 7.269882 2.557583 4.499277 5.745251 5.020585 44 H 3.696798 2.323798 6.411206 3.345479 2.051443 45 H 3.624933 3.890337 6.706616 2.569247 2.057722 46 H 4.223804 4.805383 5.409653 2.567366 5.213728 47 H 3.538354 4.576948 6.401334 3.903327 5.931490 48 H 4.648443 3.724855 4.678740 3.271833 5.180260 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850203 6.688065 0.000000 9 N 9.806995 12.012266 7.606816 0.000000 10 C 1.318931 1.355931 6.152078 10.862999 0.000000 11 C 2.201373 1.318656 5.760550 11.720552 2.082946 12 C 2.440303 3.587314 3.289163 9.910100 3.468032 13 C 3.198325 4.419680 2.953897 9.960679 4.224033 14 C 4.643581 5.818271 2.463263 10.008185 5.715102 15 C 5.691049 6.889047 3.133084 10.287435 6.726725 16 C 4.971774 6.463463 1.301534 8.865646 6.189100 17 C 6.463449 8.097430 2.300813 7.744382 7.715952 18 C 5.740834 7.617393 1.376348 6.843738 7.045107 19 C 8.882441 11.095681 6.465061 1.159412 9.992841 20 C 6.220471 8.289010 2.455742 5.377783 7.515802 21 C 7.228923 9.254513 3.729600 4.819513 8.482124 22 C 7.971738 10.079763 4.867795 3.501345 9.180873 23 C 7.830757 10.036707 5.070826 2.586423 9.011702 24 C 6.911015 9.155722 4.228670 3.501574 8.108660 25 C 6.047397 8.245436 2.849239 4.820629 7.316354 26 C 3.621368 4.165714 4.409971 11.310405 4.258617 27 C 4.000782 4.543351 5.167454 11.524441 4.470027 28 C 4.963104 4.962412 6.510141 12.848779 5.124626 29 C 5.550497 5.068362 7.178639 13.908679 5.572924 30 C 5.280175 4.722961 6.658395 13.740035 5.398823 31 C 4.366484 4.258728 5.336328 12.503068 4.761980 32 H 2.094528 2.144695 6.883000 10.891840 1.077439 33 H 3.224365 2.146997 6.088927 12.467837 3.140531 34 H 3.497297 5.417272 1.961386 8.143443 4.744557 35 H 5.063415 5.866760 3.314894 10.914416 6.005928 36 H 7.351018 8.954498 3.340553 7.705681 8.581934 37 H 7.624699 9.511760 4.075889 5.620153 8.857843 38 H 8.841301 10.899417 5.825716 3.483151 10.018274 39 H 7.088788 9.347440 4.861801 3.484095 8.221106 40 H 5.505166 7.690824 2.492033 5.632002 6.768465 41 H 3.954501 4.918847 4.919464 10.749424 4.542463 42 H 6.461861 5.754188 8.247113 14.916533 6.338710 43 H 6.035437 5.191738 7.413521 14.629842 6.057298 44 H 3.283755 3.899733 3.763640 10.633779 4.107080 45 H 2.618414 4.195357 2.695678 8.930907 3.814471 46 H 5.622657 7.074708 2.924628 9.531935 6.711135 47 H 6.651963 7.841417 3.442839 10.486319 7.718239 48 H 5.879923 6.795551 4.132808 11.228146 6.761125 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439238 1.547848 0.000000 14 C 4.696048 2.528897 1.560217 0.000000 15 C 5.866805 3.896901 2.549980 1.529057 0.000000 16 C 5.365695 2.892102 2.503812 1.499647 2.477763 17 C 7.054191 4.644493 4.772231 3.903890 4.682948 18 C 6.703036 4.263515 4.238402 3.656515 4.326018 19 C 10.730370 8.835969 8.881196 8.881431 9.192110 20 C 7.544414 5.242685 5.249833 4.912716 5.438188 21 C 8.531306 6.309957 6.508865 6.131031 6.725140 22 C 9.485412 7.381117 7.567844 7.321308 7.829418 23 C 9.563983 7.548632 7.585053 7.508320 7.869309 24 C 8.698366 6.686807 6.541430 6.558243 6.809029 25 C 7.652571 5.486640 5.287239 5.200079 5.508834 26 C 3.289620 2.527682 1.516853 2.516191 3.004270 27 C 4.022653 3.635847 2.525830 3.555055 3.567995 28 C 4.603169 4.771013 3.793503 4.696194 4.572110 29 C 4.614863 5.106158 4.334260 5.072570 5.081140 30 C 3.982041 4.384017 3.832055 4.406792 4.702415 31 C 3.266226 3.081929 2.546905 3.134054 3.707948 32 H 3.123147 4.454084 5.118995 6.635858 7.563649 33 H 1.077243 2.824373 3.702339 4.709073 5.898128 34 H 4.704615 2.636449 1.919521 2.479562 3.009411 35 H 4.634446 2.753590 2.157482 1.089609 2.153866 36 H 7.918808 5.584691 5.821975 4.936895 5.688626 37 H 8.707530 6.489446 6.815460 6.306809 7.009147 38 H 10.311717 8.253885 8.534800 8.253648 8.805297 39 H 9.001772 7.131057 6.870053 7.025361 7.144813 40 H 7.110097 4.979943 4.552462 4.566405 4.737536 41 H 4.531191 3.894719 2.722396 3.780377 3.654319 42 H 5.438248 6.153161 5.413612 6.115856 6.037393 43 H 4.437418 5.042186 4.676268 5.095383 5.453643 44 H 2.639260 1.086292 2.183255 2.663875 4.134557 45 H 3.272455 1.087350 2.157229 2.846451 4.213098 46 H 6.183632 4.175021 2.772080 2.157864 1.088362 47 H 6.752549 4.686168 3.498514 2.163464 1.088353 48 H 5.818364 4.236233 2.805405 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222909 1.367382 0.000000 19 C 7.715930 6.598186 5.684329 0.000000 20 C 3.586475 2.530806 1.466031 4.218372 0.000000 21 C 4.714136 3.015042 2.496365 3.708430 1.398897 22 C 5.964673 4.392375 3.763907 2.446756 2.417184 23 C 6.305752 5.195469 4.257324 1.427011 2.791362 24 C 5.521178 4.938348 3.753449 2.446544 2.417684 25 C 4.140543 3.761298 2.479088 3.709139 1.398283 26 C 3.835224 6.192004 5.722787 10.258275 6.734838 27 C 4.828129 7.187930 6.530312 10.534415 7.363124 28 C 6.071583 8.466921 7.874919 11.877295 8.739323 29 C 6.522917 8.911639 8.507865 12.898902 9.517924 30 C 5.829157 8.135068 7.910536 12.682329 9.047119 31 C 4.500092 6.782011 6.560213 11.426457 7.714712 32 H 7.059184 8.501273 7.732633 10.104582 8.038580 33 H 5.474147 7.182664 7.017644 11.440441 8.010793 34 H 2.470419 4.214242 3.203597 7.088305 3.802831 35 H 2.117631 4.259890 4.326771 9.774110 5.691207 36 H 3.478420 1.076108 2.207425 6.598730 2.934293 37 H 4.825380 2.718495 2.721968 4.570564 2.155806 38 H 6.851477 5.050261 4.634624 2.667530 3.396653 39 H 6.157532 5.876046 4.619403 2.667716 3.397224 40 H 3.756310 4.032632 2.677026 4.580286 2.144395 41 H 4.847978 7.102671 6.268742 9.801502 6.920579 42 H 7.580111 9.971401 9.579873 13.921221 10.586379 43 H 6.474586 8.684623 8.601607 13.555103 9.809004 44 H 3.044619 4.662541 4.599603 9.535439 5.744028 45 H 2.631743 3.929812 3.455184 7.854356 4.314526 46 H 2.745160 4.782415 4.140490 8.473120 5.014407 47 H 2.699097 4.526522 4.395808 9.382203 5.560867 48 H 3.427877 5.713625 5.374979 10.150549 6.475058 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782786 2.421645 1.397494 0.000000 25 C 2.409165 2.782548 2.404166 1.382319 0.000000 26 C 8.015535 9.053884 8.999619 7.885112 6.674509 27 C 8.706672 9.619017 9.369454 8.139136 7.046846 28 C 10.083659 11.000502 10.733004 9.484342 8.412936 29 C 10.820403 11.834000 11.694287 10.505182 9.356482 30 C 10.279618 11.387072 11.407706 10.316572 9.085733 31 C 8.923628 10.050469 10.126520 9.085026 7.826044 32 H 8.965793 9.529481 9.243824 8.345809 7.704990 33 H 8.978201 10.028546 10.214762 9.380436 8.252680 34 H 5.149290 6.027665 5.844190 4.703443 3.517957 35 H 6.802465 8.064200 8.377845 7.511501 6.139670 36 H 2.909848 4.235145 5.267311 5.289036 4.294295 37 H 1.080593 2.125987 3.378666 3.863252 3.393436 38 H 2.140080 1.080150 2.152056 3.399739 3.862679 39 H 3.863053 3.400051 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383967 2.136467 1.079650 41 H 8.286461 9.087144 8.705447 7.418710 6.423844 42 H 11.894965 12.899901 12.734422 11.525909 10.396923 43 H 10.990483 12.148149 12.253551 11.212378 9.951704 44 H 6.707946 7.877694 8.206668 7.445560 6.197728 45 H 5.310447 6.355977 6.568144 5.796722 4.630951 46 H 6.362748 7.338474 7.212627 6.061710 4.842003 47 H 6.749234 7.894678 8.044723 7.085099 5.784522 48 H 7.780708 8.868334 8.852749 7.736721 6.467179 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817435 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711014 2.385956 1.380406 32 H 5.138748 5.137766 5.713045 6.259823 6.255384 33 H 3.393775 4.307318 4.736947 4.448334 3.557876 34 H 3.181748 3.591562 4.973216 5.854984 5.614912 35 H 2.709669 3.938214 4.876675 4.949810 4.038892 36 H 7.234988 8.256609 9.528867 9.938506 9.113503 37 H 8.326225 9.154248 10.513603 11.135732 10.472748 38 H 10.034500 10.646463 12.028856 12.830293 12.335225 39 H 8.101126 8.172891 9.469783 10.584762 10.536196 40 H 5.845712 6.097764 7.445967 8.444792 8.270253 41 H 2.141700 1.078127 2.141734 3.396441 3.861580 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898866 4.197629 5.176195 5.236975 4.263418 45 H 3.443759 4.433336 5.668853 6.124758 5.451768 46 H 3.360049 3.611751 4.716644 5.485272 5.324359 47 H 3.995959 4.611082 5.522629 5.913003 5.448146 48 H 2.664147 3.038888 3.795302 4.214923 3.949894 31 32 33 34 35 31 C 0.000000 32 H 5.717751 0.000000 33 H 2.931942 4.152748 0.000000 34 H 4.416209 5.388162 5.246164 0.000000 35 H 2.804243 7.004625 4.399272 3.488797 0.000000 36 H 7.763642 9.348680 8.016743 5.250613 5.199770 37 H 9.098670 9.414584 9.050747 5.696833 6.828813 38 H 10.984075 10.350780 10.832915 7.057668 8.936624 39 H 9.377406 8.350113 9.752933 4.963977 8.038075 40 H 7.067322 7.169770 7.724760 2.691111 5.585019 41 H 3.358320 5.064697 5.006592 3.154340 4.414026 42 H 3.376735 6.943420 5.222101 6.904326 5.947148 43 H 2.129379 6.934113 3.784990 6.532446 4.530450 44 H 2.971938 5.153366 2.541338 3.533711 2.451206 45 H 4.131001 4.682233 3.705232 2.395413 3.255556 46 H 4.353283 7.438489 6.391904 2.552954 3.054030 47 H 4.500954 8.579710 6.691630 3.837351 2.508585 48 H 3.199578 7.595330 5.774871 3.652633 2.478189 36 37 38 39 40 36 H 0.000000 37 H 2.263646 0.000000 38 H 4.686213 2.449350 0.000000 39 H 6.304009 4.943497 4.291477 0.000000 40 H 4.768728 4.285786 4.942306 2.466019 0.000000 41 H 8.175925 8.844811 10.138288 7.348492 5.422766 42 H 10.993710 12.213737 13.900966 11.566777 9.466310 43 H 9.610299 11.099047 13.062623 11.485757 9.182470 44 H 5.522556 6.719409 8.685117 7.983177 5.777247 45 H 4.826435 5.503051 7.206550 6.318542 4.272305 46 H 5.800035 6.802178 8.358540 6.287294 3.970793 47 H 5.429697 6.936662 8.818356 7.499707 5.133032 48 H 6.718215 8.072420 9.857030 7.990500 5.625097 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657597 6.246440 4.715539 0.000000 45 H 4.478312 7.181641 6.118507 1.767090 0.000000 46 H 3.371535 6.436939 6.187938 4.651630 4.331886 47 H 4.720234 6.816446 6.074746 4.766733 4.906389 48 H 3.315813 5.104018 4.705305 4.427658 4.776954 46 47 48 46 H 0.000000 47 H 1.769682 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389101 0.0704135 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 3134.6470471080 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6071950817 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= 0.000012 0.000014 -0.000017 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 593. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2684 2667. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 593. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2367 1182. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000000089 0.000005664 0.000002252 2 9 0.000002920 0.000004240 0.000002021 3 9 -0.000002761 -0.000002421 -0.000001240 4 8 -0.000000984 -0.000001359 -0.000000769 5 7 0.000004593 -0.000001495 0.000000389 6 7 0.000004362 -0.000003646 -0.000001149 7 7 0.000007793 -0.000003004 -0.000000221 8 7 -0.000001425 0.000001268 0.000000215 9 7 -0.000003625 -0.000007449 -0.000003324 10 6 0.000006219 -0.000004450 -0.000001076 11 6 0.000006529 -0.000001235 0.000000392 12 6 0.000003237 0.000000778 0.000000643 13 6 0.000000080 0.000000702 0.000000374 14 6 -0.000001099 0.000003230 0.000001023 15 6 -0.000004064 0.000003376 0.000000785 16 6 -0.000000812 0.000003195 0.000001181 17 6 -0.000000358 0.000004024 0.000001519 18 6 -0.000001090 0.000001794 0.000000504 19 6 -0.000003260 -0.000005878 -0.000002684 20 6 -0.000001596 -0.000000282 -0.000000308 21 6 -0.000000906 -0.000000033 -0.000000075 22 6 -0.000001391 -0.000001920 -0.000000864 23 6 -0.000002599 -0.000004026 -0.000001853 24 6 -0.000003393 -0.000004216 -0.000001985 25 6 -0.000002954 -0.000002317 -0.000001308 26 6 0.000000127 0.000000829 0.000000413 27 6 -0.000001284 -0.000000864 -0.000000467 28 6 -0.000001303 -0.000000726 -0.000000552 29 6 -0.000000085 0.000001010 0.000000428 30 6 0.000001347 0.000002747 0.000001254 31 6 0.000001408 0.000002677 0.000001175 32 1 0.000006540 -0.000006719 -0.000001792 33 1 0.000006772 0.000000960 0.000001143 34 1 -0.000001340 -0.000001224 -0.000000564 35 1 -0.000000098 0.000004765 0.000001812 36 1 0.000000112 0.000004860 0.000001858 37 1 0.000000163 0.000001527 0.000000614 38 1 -0.000000795 -0.000001719 -0.000000761 39 1 -0.000004437 -0.000005824 -0.000002794 40 1 -0.000003512 -0.000002501 -0.000001411 41 1 -0.000002273 -0.000002301 -0.000001135 42 1 -0.000000181 0.000001054 0.000000380 43 1 0.000002441 0.000004151 0.000001902 44 1 0.000004077 0.000002368 0.000001409 45 1 0.000003095 0.000000059 0.000000400 46 1 -0.000005031 0.000001765 0.000000072 47 1 -0.000004999 0.000005050 0.000001344 48 1 -0.000004248 0.000003516 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007793 RMS 0.000002797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000297 RMS 0.000000059 Search for a local minimum. Step number 269 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 269 DE= -3.41D-11 DEPred=-2.01D-11 R= 1.70D+00 Trust test= 1.70D+00 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-5.77841757D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837615D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 0.00000 0.00000 0.00000 0.00000 3.27143 R2 3.23497 -0.00000 0.00000 -0.00000 -0.00000 3.23497 R3 2.56205 -0.00000 0.00000 -0.00000 -0.00000 2.56205 R4 2.53992 -0.00000 0.00000 -0.00000 -0.00000 2.53992 R5 2.65515 0.00000 0.00000 0.00000 0.00000 2.65515 R6 1.83794 0.00000 0.00000 0.00000 0.00000 1.83794 R7 2.54864 -0.00000 0.00000 -0.00000 -0.00000 2.54864 R8 2.53710 0.00000 0.00000 0.00000 0.00000 2.53710 R9 2.72582 -0.00000 0.00000 -0.00000 -0.00000 2.72582 R10 2.49242 0.00000 0.00000 0.00000 0.00000 2.49242 R11 2.56234 -0.00000 0.00000 -0.00000 -0.00000 2.56234 R12 2.49190 0.00000 0.00000 0.00000 0.00000 2.49190 R13 2.45954 -0.00000 0.00000 -0.00000 -0.00000 2.45954 R14 2.60092 0.00000 0.00000 0.00000 0.00000 2.60092 R15 2.19097 0.00000 0.00000 0.00000 0.00000 2.19097 R16 2.03606 -0.00000 0.00000 -0.00000 -0.00000 2.03606 R17 2.03569 0.00000 0.00000 0.00000 0.00000 2.03569 R18 2.92501 0.00000 0.00000 0.00000 0.00000 2.92501 R19 2.05280 0.00000 0.00000 -0.00000 -0.00000 2.05280 R20 2.05479 -0.00000 0.00000 -0.00000 -0.00000 2.05479 R21 2.94838 -0.00000 0.00000 -0.00000 -0.00000 2.94838 R22 2.86644 -0.00000 0.00000 -0.00000 -0.00000 2.86644 R23 2.88950 0.00000 0.00000 0.00000 0.00000 2.88950 R24 2.83392 -0.00000 0.00000 0.00000 0.00000 2.83392 R25 2.05906 -0.00000 0.00000 0.00000 0.00000 2.05906 R26 2.05671 0.00000 0.00000 0.00000 0.00000 2.05671 R27 2.05669 -0.00000 0.00000 -0.00000 -0.00000 2.05669 R28 2.05700 0.00000 0.00000 -0.00000 -0.00000 2.05700 R29 2.58398 0.00000 0.00000 0.00000 0.00000 2.58398 R30 2.03355 -0.00000 0.00000 -0.00000 -0.00000 2.03355 R31 2.77040 0.00000 0.00000 0.00000 0.00000 2.77040 R32 2.69666 -0.00000 0.00000 -0.00000 -0.00000 2.69666 R33 2.64353 0.00000 0.00000 0.00000 0.00000 2.64353 R34 2.64237 -0.00000 0.00000 -0.00000 -0.00000 2.64237 R35 2.60987 0.00000 0.00000 -0.00000 -0.00000 2.60987 R36 2.04203 -0.00000 0.00000 -0.00000 -0.00000 2.04203 R37 2.64322 0.00000 0.00000 0.00000 0.00000 2.64322 R38 2.04119 -0.00000 0.00000 -0.00000 -0.00000 2.04119 R39 2.64088 -0.00000 0.00000 -0.00000 -0.00000 2.64088 R40 2.61220 0.00000 0.00000 0.00000 0.00000 2.61220 R41 2.04143 -0.00000 0.00000 -0.00000 -0.00000 2.04143 R42 2.04024 0.00000 0.00000 -0.00000 -0.00000 2.04024 R43 2.62875 0.00000 0.00000 -0.00000 -0.00000 2.62875 R44 2.62673 -0.00000 0.00000 -0.00000 -0.00000 2.62673 R45 2.61242 0.00000 0.00000 0.00000 0.00000 2.61242 R46 2.03736 0.00000 0.00000 0.00000 0.00000 2.03736 R47 2.61186 0.00000 0.00000 -0.00000 -0.00000 2.61186 R48 2.62292 0.00000 0.00000 0.00000 0.00000 2.62292 R49 2.04020 0.00000 0.00000 0.00000 0.00000 2.04020 R50 2.60859 -0.00000 0.00000 -0.00000 -0.00000 2.60859 R51 2.04058 -0.00000 0.00000 -0.00000 -0.00000 2.04058 A1 1.56208 -0.00000 0.00000 -0.00000 -0.00000 1.56208 A2 1.85428 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 0.000240 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.142796D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103175 6.706958 2 9 0 -1.697966 11.030864 3.033322 3 9 0 2.321130 9.169670 -0.074246 4 8 0 1.177304 8.315299 4.492336 5 7 0 1.079658 11.286660 4.980768 6 7 0 2.365460 11.070303 5.325503 7 7 0 2.158603 13.025042 4.211875 8 7 0 -0.480508 7.326305 6.511776 9 7 0 3.577051 4.015035 12.028603 10 6 0 2.968324 12.140068 4.844110 11 6 0 0.977277 12.448353 4.315568 12 6 0 0.046922 10.313802 5.240856 13 6 0 0.063481 9.133608 4.239505 14 6 0 -1.258134 8.319265 4.395884 15 6 0 -1.262516 7.089592 3.487092 16 6 0 -1.427901 7.895382 5.824325 17 6 0 -2.170533 7.374848 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820730 4.525174 11.313080 20 6 0 0.069098 6.385313 8.712489 21 6 0 -0.209383 6.270710 10.078589 22 6 0 0.686354 5.659811 10.934071 23 6 0 1.889808 5.153215 10.432563 24 6 0 2.181378 5.264879 9.070393 25 6 0 1.275715 5.875520 8.223224 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995007 28 6 0 1.317694 9.627936 0.693627 29 6 0 0.424057 10.533389 0.153381 30 6 0 -0.604302 11.000362 0.960184 31 6 0 -0.697943 10.542415 2.259044 32 1 0 4.029020 12.289412 4.960277 33 1 0 0.037514 12.824264 3.946802 34 1 0 0.991854 7.854064 5.328287 35 1 0 -2.085137 8.975090 4.125316 36 1 0 -2.727365 7.232211 8.982015 37 1 0 -1.127599 6.672471 10.482506 38 1 0 0.464468 5.577892 11.988006 39 1 0 3.110695 4.872368 8.683994 40 1 0 1.494920 5.956741 7.169186 41 1 0 1.937664 8.464713 2.381695 42 1 0 0.534546 10.864829 -0.868153 43 1 0 -1.328844 11.713584 0.596341 44 1 0 -0.907545 10.831526 5.209447 45 1 0 0.199145 9.921035 6.243299 46 1 0 -0.412095 6.452178 3.721656 47 1 0 -2.178046 6.518127 3.627612 48 1 0 -1.197689 7.387421 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382623 3.401937 5.619258 3.012820 0.000000 6 N 6.201987 4.665520 5.724653 3.113828 1.348680 7 N 7.487718 4.498762 5.767247 4.819055 2.185702 8 N 2.551101 5.225476 7.390727 2.793669 4.523551 9 N 9.328374 12.568323 13.214634 9.002576 10.430028 10 C 7.364399 5.126748 5.782071 4.237965 2.077026 11 C 6.297039 3.287910 5.641469 4.141665 1.342573 12 C 3.966858 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991134 5.463733 2.909570 5.033113 16 C 1.731166 4.206409 7.104377 2.955946 4.301187 17 C 1.711870 6.243473 9.474305 4.990844 5.951766 18 C 2.538386 6.275026 8.760668 4.097474 5.467124 19 C 8.171589 11.458490 12.308213 7.974236 9.425879 20 C 3.975443 7.546960 9.488467 4.771023 6.242610 21 C 4.688198 8.631960 10.857602 6.108148 7.266991 22 C 6.059624 9.846574 11.669389 6.984883 8.201093 23 C 6.749037 10.107801 11.256597 6.767033 8.246063 24 C 6.283988 9.205549 9.944413 5.592123 7.362110 25 C 4.971897 7.896545 8.988454 4.458893 6.311291 26 C 5.204115 2.363733 3.615437 2.349629 2.869893 27 C 6.352221 3.613478 2.343370 2.640424 3.661737 28 C 7.503058 4.066521 1.344068 4.021557 4.603000 29 C 7.740925 3.611721 2.347430 4.930907 4.929594 30 C 6.833831 2.344127 3.602726 4.781191 4.368385 31 C 5.531212 1.355778 4.055056 3.669358 3.334899 32 H 8.283883 6.172152 6.164098 4.913738 3.115231 33 H 6.208975 2.657559 5.894047 4.682680 2.125883 34 H 4.138780 4.753320 5.717093 0.972596 3.451259 35 H 2.844881 2.359779 6.090104 3.348664 4.011369 36 H 2.442368 7.132767 10.547839 6.047870 6.851420 37 H 4.410473 8.649350 11.383090 6.625224 7.512113 38 H 6.753044 10.705017 12.721870 8.011654 9.059242 39 H 7.106786 9.642634 9.787593 5.758626 7.679983 40 H 4.915175 7.283310 7.966983 3.581787 5.776646 41 H 6.501284 4.497505 2.583729 2.248394 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889394 43 H 7.269895 2.557584 4.499277 5.745250 5.020593 44 H 3.696844 2.323794 6.411202 3.345481 2.051443 45 H 3.624965 3.890334 6.706619 2.569252 2.057722 46 H 4.223789 4.805375 5.409635 2.567364 5.213723 47 H 3.538321 4.576948 6.401329 3.903326 5.931490 48 H 4.648424 3.724846 4.678739 3.271840 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850185 6.688053 0.000000 9 N 9.806953 12.012222 7.606818 0.000000 10 C 1.318931 1.355931 6.152061 10.862948 0.000000 11 C 2.201372 1.318656 5.760541 11.720519 2.082946 12 C 2.440303 3.587315 3.289157 9.910085 3.468032 13 C 3.198326 4.419679 2.953893 9.960674 4.224034 14 C 4.643580 5.818272 2.463265 10.008188 5.715102 15 C 5.691048 6.889045 3.133095 10.287455 6.726724 16 C 4.971774 6.463468 1.301534 8.865647 6.189101 17 C 6.463471 8.097464 2.300813 7.744384 7.715977 18 C 5.740833 7.617400 1.376349 6.843739 7.045108 19 C 8.882402 11.095643 6.465062 1.159412 9.992795 20 C 6.220458 8.289003 2.455743 5.377784 7.515789 21 C 7.228952 9.254550 3.729604 4.819513 8.482155 22 C 7.971754 10.079786 4.867798 3.501345 9.180890 23 C 7.830725 10.036677 5.070827 2.586423 9.011666 24 C 6.910937 9.155647 4.228669 3.501574 8.108575 25 C 6.047323 8.245368 2.849237 4.820629 7.316276 26 C 3.621375 4.165715 4.409968 11.310400 4.258624 27 C 4.000789 4.543348 5.167451 11.524437 4.470032 28 C 4.963115 4.962412 6.510138 12.848776 5.124637 29 C 5.550510 5.068368 7.178636 13.908674 5.572939 30 C 5.280188 4.722972 6.658393 13.740029 5.398839 31 C 4.366494 4.258738 5.336325 12.503061 4.761993 32 H 2.094528 2.144695 6.882980 10.891778 1.077439 33 H 3.224364 2.146997 6.088924 12.467812 3.140531 34 H 3.497284 5.417259 1.961383 8.143440 4.744543 35 H 5.063415 5.866765 3.314893 10.914415 6.005932 36 H 7.351047 8.954542 3.340553 7.705685 8.581968 37 H 7.624768 9.511841 4.075895 5.620153 8.857918 38 H 8.841341 10.899466 5.825720 3.483152 10.018318 39 H 7.088671 9.347323 4.861798 3.484095 8.220976 40 H 5.505045 7.690711 2.492029 5.632001 6.768340 41 H 3.954506 4.918839 4.919461 10.749421 4.542464 42 H 6.461875 5.754195 8.247111 14.916529 6.338727 43 H 6.035450 5.191753 7.413519 14.629835 6.057317 44 H 3.283754 3.899734 3.763641 10.633769 4.107080 45 H 2.618414 4.195358 2.695668 8.930892 3.814471 46 H 5.622652 7.074698 2.924645 9.531963 6.711127 47 H 6.651961 7.841418 3.442847 10.486338 7.718238 48 H 5.879928 6.795550 4.132818 11.228170 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892108 2.503813 1.499648 2.477763 17 C 7.054226 4.644520 4.772242 3.903890 4.682937 18 C 6.703046 4.263525 4.238406 3.656517 4.326020 19 C 10.730342 8.835957 8.881191 8.881434 9.192128 20 C 7.544412 5.242686 5.249834 4.912718 5.438197 21 C 8.531345 6.309988 6.508882 6.131036 6.725139 22 C 9.485437 7.381138 7.567857 7.321313 7.829423 23 C 9.563962 7.548623 7.585050 7.508323 7.869325 24 C 8.698306 6.686770 6.541410 6.558244 6.809056 25 C 7.652514 5.486602 5.287218 5.200078 5.508859 26 C 3.289617 2.527682 1.516853 2.516189 3.004266 27 C 4.022645 3.635847 2.525830 3.555053 3.567989 28 C 4.603162 4.771013 3.793503 4.696192 4.572103 29 C 4.614861 5.106158 4.334260 5.072568 5.081132 30 C 3.982044 4.384017 3.832055 4.406791 4.702407 31 C 3.266229 3.081929 2.546905 3.134053 3.707942 32 H 3.123146 4.454084 5.118995 6.635857 7.563648 33 H 1.077243 2.824374 3.702336 4.709076 5.898126 34 H 4.704604 2.636446 1.919520 2.479563 3.009419 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918853 5.584723 5.821987 4.936894 5.688611 37 H 8.707608 6.489506 6.815492 6.306817 7.009138 38 H 10.311765 8.253921 8.534821 8.253654 8.805296 39 H 9.001676 7.130997 6.870020 7.025359 7.144848 40 H 7.110000 4.979872 4.552420 4.566402 4.737575 41 H 4.531180 3.894719 2.722396 3.780375 3.654314 42 H 5.438246 6.153161 5.413612 6.115854 6.037384 43 H 4.437424 5.042186 4.676268 5.095382 5.453636 44 H 2.639261 1.086292 2.183255 2.663879 4.134560 45 H 3.272456 1.087350 2.157229 2.846449 4.213099 46 H 6.183623 4.175021 2.772076 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818360 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015041 2.496366 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195471 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258271 6.734839 27 C 4.828127 7.187933 6.530312 10.534412 7.363124 28 C 6.071581 8.466923 7.874919 11.877293 8.739323 29 C 6.522917 8.911643 8.507866 12.898898 9.517924 30 C 5.829158 8.135076 7.910539 12.682324 9.047120 31 C 4.500094 6.782021 6.560217 11.426452 7.714713 32 H 7.059183 8.501295 7.732629 10.104527 8.038561 33 H 5.474159 7.182705 7.017659 11.440421 8.010797 34 H 2.470420 4.214248 3.203600 7.088303 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050259 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667716 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847975 7.102671 6.268741 9.801500 6.920578 42 H 7.580110 9.971405 9.579874 13.921217 10.586379 43 H 6.474588 8.684634 8.601611 13.555098 9.809005 44 H 3.044633 4.662578 4.599619 9.535431 5.744036 45 H 2.631746 3.929840 3.455194 7.854343 4.314527 46 H 2.745162 4.782409 4.140498 8.473147 5.014423 47 H 2.699092 4.526498 4.395803 9.382220 5.560870 48 H 3.427876 5.713614 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053896 8.999616 7.885094 6.674490 27 C 8.706686 9.619029 9.369452 8.139119 7.046828 28 C 10.083673 11.000514 10.733002 9.484326 8.412920 29 C 10.820418 11.834012 11.694285 10.505165 9.356465 30 C 10.279634 11.387084 11.407703 10.316554 9.085715 31 C 8.923645 10.050482 10.126517 9.085007 7.826025 32 H 8.965821 9.529493 9.243779 8.345712 7.704903 33 H 8.978243 10.028575 10.214749 9.380387 8.252634 34 H 5.149306 6.027677 5.844189 4.703425 3.517936 35 H 6.802469 8.064203 8.377845 7.511498 6.139667 36 H 2.909844 4.235143 5.267315 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087154 8.705446 7.418694 6.423827 42 H 11.894979 12.899912 12.734420 11.525893 10.396907 43 H 10.990500 12.148162 12.253548 11.212360 9.951686 44 H 6.707982 7.877720 8.206665 7.445530 6.197699 45 H 5.310482 6.356001 6.568134 5.796680 4.630907 46 H 6.362753 7.338485 7.212652 6.061747 4.842040 47 H 6.749219 7.894671 8.044737 7.085131 5.784553 48 H 7.780711 8.868342 8.852768 7.736749 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138756 5.137774 5.713060 6.259842 6.255403 33 H 3.393766 4.307305 4.736933 4.448323 3.557870 34 H 3.181747 3.591561 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234998 8.256613 9.528871 9.938512 9.113513 37 H 8.326256 9.154274 10.513629 11.135760 10.472779 38 H 10.034521 10.646482 12.028876 12.830313 12.335246 39 H 8.101094 8.172861 9.469755 10.584732 10.536165 40 H 5.845674 6.097728 7.445934 8.444760 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263413 45 H 3.443759 4.433338 5.668856 6.124759 5.451768 46 H 3.360038 3.611736 4.716627 5.485255 5.324345 47 H 3.995957 4.611078 5.522624 5.912998 5.448143 48 H 2.664145 3.038888 3.795298 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416208 5.388146 5.246156 0.000000 35 H 2.804244 7.004627 4.399279 3.488798 0.000000 36 H 7.763654 9.348710 8.016793 5.250620 5.199769 37 H 9.098703 9.414657 9.050827 5.696860 6.828821 38 H 10.984096 10.350821 10.832966 7.057687 8.936628 39 H 9.377374 8.349967 9.752851 4.963947 8.038069 40 H 7.067286 7.169634 7.724678 2.691062 5.585013 41 H 3.358320 5.064700 5.006578 3.154339 4.414026 42 H 3.376735 6.943442 5.222090 6.904325 5.947149 43 H 2.129379 6.934135 3.784989 6.532446 4.530452 44 H 2.971934 5.153366 2.541341 3.533712 2.451207 45 H 4.131001 4.682232 3.705235 2.395413 3.255550 46 H 4.353272 7.438480 6.391895 2.552963 3.054030 47 H 4.500952 8.579708 6.691633 3.837355 2.508587 48 H 3.199570 7.595336 5.774865 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844835 10.138306 7.348464 5.422730 42 H 10.993715 12.213765 13.900986 11.566748 9.466280 43 H 9.610311 11.099080 13.062645 11.485725 9.182438 44 H 5.522598 6.719473 8.685157 7.983126 5.777191 45 H 4.826468 5.503117 7.206590 6.318478 4.272227 46 H 5.800026 6.802174 8.358545 6.287341 3.970847 47 H 5.429668 6.936630 8.818339 7.499754 5.133087 48 H 6.718201 8.072414 9.857033 7.990536 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371521 6.436922 6.187925 4.651632 4.331889 47 H 4.720230 6.816441 6.074744 4.766737 4.906387 48 H 3.315818 5.104009 4.705293 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704137 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 3134.6467393867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 3134.6068873707 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetonitrile, Eps= 35.688000 Eps(inf)= 1.806874 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.58D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-115073.chk" B after Tr= -0.000013 -0.000014 0.000017 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39313200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2738 416. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2004 991. Error on total polarization charges = 0.01047 SCF Done: E(RPW6B95D3) = -1797.55972801 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 0.000005714 0.000002162 2 9 0.000002871 0.000004349 0.000001997 3 9 -0.000002729 -0.000002415 -0.000001297 4 8 -0.000001165 -0.000001311 -0.000000517 5 7 0.000004932 -0.000001020 -0.000000219 6 7 0.000004849 -0.000003787 -0.000000583 7 7 0.000007009 -0.000003160 -0.000000344 8 7 -0.000001497 0.000001265 0.000000407 9 7 -0.000003658 -0.000007461 -0.000003316 10 6 0.000006240 -0.000005007 -0.000001046 11 6 0.000006306 -0.000000608 0.000000455 12 6 0.000003050 0.000000371 0.000000570 13 6 0.000000443 0.000000844 0.000000284 14 6 -0.000001171 0.000003121 0.000001156 15 6 -0.000004030 0.000003401 0.000000844 16 6 -0.000000987 0.000003136 0.000001044 17 6 -0.000000164 0.000004039 0.000001527 18 6 -0.000001102 0.000001624 0.000000544 19 6 -0.000003163 -0.000005919 -0.000002657 20 6 -0.000001663 -0.000000200 -0.000000273 21 6 -0.000000832 -0.000000038 -0.000000162 22 6 -0.000001376 -0.000001839 -0.000000929 23 6 -0.000002754 -0.000003946 -0.000001875 24 6 -0.000003492 -0.000004219 -0.000002102 25 6 -0.000002874 -0.000002400 -0.000001220 26 6 0.000000189 0.000000886 0.000000285 27 6 -0.000001251 -0.000000849 -0.000000507 28 6 -0.000001406 -0.000000759 -0.000000343 29 6 -0.000000053 0.000001049 0.000000346 30 6 0.000001386 0.000002740 0.000001192 31 6 0.000001479 0.000002573 0.000001202 32 1 0.000006638 -0.000006678 -0.000001769 33 1 0.000006936 0.000000813 0.000001215 34 1 -0.000001316 -0.000001138 -0.000000674 35 1 -0.000000138 0.000004759 0.000001834 36 1 0.000000137 0.000004848 0.000001919 37 1 0.000000156 0.000001609 0.000000634 38 1 -0.000000782 -0.000001695 -0.000000747 39 1 -0.000004442 -0.000005862 -0.000002798 40 1 -0.000003523 -0.000002547 -0.000001394 41 1 -0.000002326 -0.000002223 -0.000001173 42 1 -0.000000189 0.000001055 0.000000388 43 1 0.000002402 0.000004170 0.000001899 44 1 0.000004073 0.000002324 0.000001394 45 1 0.000003174 0.000000089 0.000000423 46 1 -0.000005081 0.000001771 0.000000058 47 1 -0.000005003 0.000005039 0.000001328 48 1 -0.000004235 0.000003491 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007461 RMS 0.000002798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000062 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= 1.86D-11 DEPred=-2.14D-11 R=-8.70D-01 Trust test=-8.70D-01 RLast= 1.05D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 0 0 0 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 -1 -1 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00226 0.00234 0.00327 0.00375 0.00699 Eigenvalues --- 0.00895 0.01151 0.01377 0.01689 0.01761 Eigenvalues --- 0.01802 0.01890 0.01963 0.02112 0.02126 Eigenvalues --- 0.02184 0.02194 0.02231 0.02239 0.02242 Eigenvalues --- 0.02254 0.02257 0.02273 0.02282 0.02294 Eigenvalues --- 0.02306 0.02313 0.02319 0.02334 0.02558 Eigenvalues --- 0.02595 0.02670 0.03589 0.03915 0.04724 Eigenvalues --- 0.04852 0.04980 0.05449 0.05460 0.05595 Eigenvalues --- 0.05696 0.05796 0.05992 0.06570 0.06955 Eigenvalues --- 0.07576 0.08435 0.08474 0.09616 0.12784 Eigenvalues --- 0.14829 0.15589 0.15888 0.15904 0.15991 Eigenvalues --- 0.16001 0.16002 0.16003 0.16010 0.16025 Eigenvalues --- 0.16031 0.16082 0.16197 0.16545 0.17191 Eigenvalues --- 0.19209 0.19603 0.21232 0.22058 0.22256 Eigenvalues --- 0.22886 0.22943 0.23142 0.23635 0.24107 Eigenvalues --- 0.24320 0.24669 0.24956 0.25002 0.25038 Eigenvalues --- 0.25331 0.25664 0.25874 0.26626 0.26720 Eigenvalues --- 0.29514 0.30063 0.30507 0.31153 0.32538 Eigenvalues --- 0.33772 0.34751 0.34957 0.34989 0.35056 Eigenvalues --- 0.35112 0.35232 0.35458 0.35857 0.35951 Eigenvalues --- 0.35989 0.36016 0.36053 0.36074 0.36180 Eigenvalues --- 0.36422 0.36496 0.36751 0.37539 0.38954 Eigenvalues --- 0.39299 0.40668 0.41778 0.42585 0.42963 Eigenvalues --- 0.43270 0.43995 0.46133 0.46217 0.47124 Eigenvalues --- 0.47160 0.47384 0.47629 0.48068 0.48370 Eigenvalues --- 0.48846 0.49693 0.50853 0.52275 0.52962 Eigenvalues --- 0.53658 0.53701 0.54605 0.55825 0.60380 Eigenvalues --- 0.63706 0.68660 1.29377 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-6.32207493D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 2.25837607D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004015 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27143 -0.00000 0.00000 -0.00000 -0.00000 3.27143 R2 3.23497 0.00000 0.00000 0.00000 0.00000 3.23497 R3 2.56205 0.00000 0.00000 0.00000 0.00000 2.56205 R4 2.53992 0.00000 0.00000 0.00000 0.00000 2.53992 R5 2.65515 -0.00000 0.00000 -0.00000 -0.00000 2.65515 R6 1.83794 -0.00000 0.00000 -0.00000 -0.00000 1.83794 R7 2.54864 0.00000 0.00000 0.00000 0.00000 2.54864 R8 2.53710 -0.00000 0.00000 -0.00000 -0.00000 2.53710 R9 2.72582 0.00000 0.00000 0.00000 0.00000 2.72582 R10 2.49242 -0.00000 0.00000 -0.00000 -0.00000 2.49242 R11 2.56234 0.00000 0.00000 0.00000 0.00000 2.56234 R12 2.49190 -0.00000 0.00000 -0.00000 -0.00000 2.49190 R13 2.45954 0.00000 0.00000 0.00000 0.00000 2.45954 R14 2.60092 -0.00000 0.00000 -0.00000 -0.00000 2.60092 R15 2.19097 -0.00000 0.00000 -0.00000 -0.00000 2.19097 R16 2.03606 0.00000 0.00000 0.00000 0.00000 2.03606 R17 2.03569 -0.00000 0.00000 -0.00000 -0.00000 2.03569 R18 2.92501 -0.00000 0.00000 -0.00000 -0.00000 2.92501 R19 2.05280 -0.00000 0.00000 0.00000 0.00000 2.05280 R20 2.05479 0.00000 0.00000 0.00000 0.00000 2.05479 R21 2.94838 0.00000 0.00000 0.00000 0.00000 2.94838 R22 2.86644 0.00000 0.00000 0.00000 0.00000 2.86644 R23 2.88950 -0.00000 0.00000 -0.00000 -0.00000 2.88950 R24 2.83392 0.00000 0.00000 -0.00000 -0.00000 2.83392 R25 2.05906 0.00000 0.00000 -0.00000 -0.00000 2.05906 R26 2.05671 -0.00000 0.00000 -0.00000 -0.00000 2.05671 R27 2.05669 0.00000 0.00000 0.00000 0.00000 2.05669 R28 2.05700 -0.00000 0.00000 0.00000 0.00000 2.05700 R29 2.58398 -0.00000 0.00000 -0.00000 -0.00000 2.58398 R30 2.03355 0.00000 0.00000 0.00000 0.00000 2.03355 R31 2.77040 -0.00000 0.00000 -0.00000 -0.00000 2.77040 R32 2.69666 0.00000 0.00000 0.00000 0.00000 2.69666 R33 2.64353 -0.00000 0.00000 -0.00000 -0.00000 2.64353 R34 2.64237 0.00000 0.00000 0.00000 0.00000 2.64237 R35 2.60987 -0.00000 0.00000 0.00000 0.00000 2.60987 R36 2.04203 0.00000 0.00000 0.00000 0.00000 2.04203 R37 2.64322 -0.00000 0.00000 -0.00000 -0.00000 2.64322 R38 2.04119 0.00000 0.00000 0.00000 0.00000 2.04119 R39 2.64088 0.00000 0.00000 0.00000 0.00000 2.64088 R40 2.61220 -0.00000 0.00000 -0.00000 -0.00000 2.61220 R41 2.04143 0.00000 0.00000 0.00000 0.00000 2.04143 R42 2.04024 -0.00000 0.00000 0.00000 0.00000 2.04024 R43 2.62875 -0.00000 0.00000 0.00000 0.00000 2.62875 R44 2.62673 0.00000 0.00000 0.00000 0.00000 2.62673 R45 2.61242 -0.00000 0.00000 -0.00000 -0.00000 2.61242 R46 2.03736 -0.00000 0.00000 -0.00000 -0.00000 2.03736 R47 2.61186 -0.00000 0.00000 0.00000 0.00000 2.61186 R48 2.62292 -0.00000 0.00000 -0.00000 -0.00000 2.62292 R49 2.04020 -0.00000 0.00000 -0.00000 -0.00000 2.04020 R50 2.60859 0.00000 0.00000 0.00000 0.00000 2.60859 R51 2.04058 0.00000 0.00000 0.00000 0.00000 2.04058 A1 1.56208 -0.00000 0.00000 0.00000 0.00000 1.56208 A2 1.85428 -0.00000 0.00000 0.00000 0.00000 1.85428 A3 1.91575 0.00000 0.00000 0.00000 0.00000 1.91575 A4 2.12739 -0.00000 0.00000 -0.00000 -0.00000 2.12739 A5 2.23741 -0.00000 0.00000 -0.00000 -0.00000 2.23741 A6 1.78479 -0.00000 0.00000 -0.00000 -0.00000 1.78479 A7 1.78532 0.00000 0.00000 0.00000 0.00000 1.78532 A8 1.95805 0.00000 0.00000 -0.00000 -0.00000 1.95805 A9 2.01152 0.00000 0.00000 0.00000 0.00000 2.01152 A10 2.12123 -0.00000 0.00000 0.00000 0.00000 2.12123 A11 2.15040 -0.00000 0.00000 -0.00000 -0.00000 2.15040 A12 1.92736 -0.00000 0.00000 -0.00000 -0.00000 1.92736 A13 2.13895 0.00000 0.00000 -0.00000 -0.00000 2.13895 A14 2.21679 0.00000 0.00000 0.00000 0.00000 2.21680 A15 1.97137 0.00000 0.00000 0.00000 0.00000 1.97137 A16 1.87803 -0.00000 0.00000 -0.00000 -0.00000 1.87803 A17 1.88559 -0.00000 0.00000 -0.00000 -0.00000 1.88559 A18 1.93273 -0.00000 0.00000 -0.00000 -0.00000 1.93273 A19 1.89600 -0.00000 0.00000 -0.00000 -0.00000 1.89600 A20 1.89844 0.00000 0.00000 0.00000 0.00000 1.89844 A21 1.91361 0.00000 0.00000 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-0.00002 1.28853 D67 0.24782 -0.00000 0.00000 -0.00003 -0.00003 0.24779 D68 -2.90384 -0.00000 0.00000 -0.00002 -0.00002 -2.90386 D69 -0.01003 0.00000 0.00000 0.00000 0.00000 -0.01003 D70 3.13959 0.00000 0.00000 0.00000 0.00000 3.13959 D71 3.11468 0.00000 0.00000 -0.00000 -0.00000 3.11467 D72 -0.01889 -0.00000 0.00000 -0.00000 -0.00000 -0.01889 D73 2.95021 -0.00000 0.00000 -0.00004 -0.00004 2.95017 D74 -0.19022 -0.00000 0.00000 -0.00004 -0.00004 -0.19025 D75 -0.19981 -0.00000 0.00000 -0.00004 -0.00004 -0.19985 D76 2.94295 -0.00000 0.00000 -0.00004 -0.00004 2.94291 D77 3.13785 -0.00000 0.00000 -0.00000 -0.00000 3.13785 D78 -0.01745 -0.00000 0.00000 -0.00000 -0.00000 -0.01746 D79 -0.00490 0.00000 0.00000 -0.00000 -0.00000 -0.00490 D80 3.12298 -0.00000 0.00000 -0.00000 -0.00000 3.12298 D81 -3.14056 0.00000 0.00000 0.00000 0.00000 -3.14056 D82 -0.00587 -0.00000 0.00000 0.00000 0.00000 -0.00587 D83 0.00218 0.00000 0.00000 0.00000 0.00000 0.00218 D84 3.13686 -0.00000 0.00000 0.00000 0.00000 3.13686 D85 0.00445 -0.00000 0.00000 0.00000 0.00000 0.00445 D86 3.13881 -0.00000 0.00000 -0.00000 -0.00000 3.13881 D87 -3.12361 -0.00000 0.00000 0.00000 0.00000 -3.12361 D88 0.01075 0.00000 0.00000 0.00000 0.00000 0.01075 D89 3.13787 0.00000 0.00000 0.00000 0.00000 3.13787 D90 -0.00124 0.00000 0.00000 0.00000 0.00000 -0.00124 D91 0.00348 0.00000 0.00000 0.00000 0.00000 0.00348 D92 -3.13563 0.00000 0.00000 0.00000 0.00000 -3.13563 D93 -3.14055 0.00000 0.00000 -0.00000 -0.00000 -3.14055 D94 0.00357 0.00000 0.00000 -0.00000 -0.00000 0.00357 D95 -0.00144 0.00000 0.00000 -0.00000 -0.00000 -0.00144 D96 -3.14051 0.00000 0.00000 -0.00000 -0.00000 -3.14051 D97 0.00095 -0.00000 0.00000 -0.00000 -0.00000 0.00095 D98 -3.13369 0.00000 0.00000 0.00000 0.00000 -3.13369 D99 3.14001 -0.00000 0.00000 -0.00000 -0.00000 3.14001 D100 0.00536 0.00000 0.00000 -0.00000 -0.00000 0.00536 D101 3.13376 0.00000 0.00000 0.00000 0.00000 3.13376 D102 -0.00914 0.00000 0.00000 0.00000 0.00000 -0.00914 D103 -0.00148 -0.00000 0.00000 -0.00000 -0.00000 -0.00148 D104 3.13880 -0.00000 0.00000 -0.00000 -0.00000 3.13880 D105 0.02864 0.00000 0.00000 -0.00000 -0.00000 0.02864 D106 -3.13394 -0.00000 0.00000 -0.00000 -0.00000 -3.13394 D107 -3.11942 0.00000 0.00000 0.00000 0.00000 -3.11942 D108 0.00119 0.00000 0.00000 0.00000 0.00000 0.00119 D109 3.14132 -0.00000 0.00000 -0.00000 -0.00000 3.14132 D110 -0.00130 0.00000 0.00000 0.00000 0.00000 -0.00130 D111 0.00104 0.00000 0.00000 0.00000 0.00000 0.00104 D112 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D113 -3.13826 0.00000 0.00000 0.00000 0.00000 -3.13826 D114 -0.00099 0.00000 0.00000 0.00000 0.00000 -0.00099 D115 0.00435 -0.00000 0.00000 -0.00000 -0.00000 0.00435 D116 -3.14156 -0.00000 0.00000 -0.00000 -0.00000 -3.14156 D117 -0.00453 0.00000 0.00000 0.00000 0.00000 -0.00453 D118 3.13424 -0.00000 0.00000 0.00000 0.00000 3.13424 D119 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 D120 -0.00298 -0.00000 0.00000 -0.00000 -0.00000 -0.00298 D121 3.12267 -0.00000 0.00000 -0.00000 -0.00000 3.12267 D122 0.00187 -0.00000 0.00000 -0.00000 -0.00000 0.00187 D123 -0.01617 -0.00000 0.00000 -0.00000 -0.00000 -0.01617 D124 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 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 0.000040 0.000004 NO Predicted change in Energy=-2.314981D-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) 1.7312 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7119 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3558 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3441 -DE/DX = 0.0 ! ! R5 R(4,13) 1.405 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9726 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3487 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3426 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4424 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3189 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3559 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3187 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3015 -DE/DX = 0.0 ! ! R14 R(8,18) 1.3763 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1594 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0774 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0772 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5478 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0863 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0874 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5602 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5169 -DE/DX = 0.0 ! ! R23 R(14,15) 1.5291 -DE/DX = 0.0 ! ! R24 R(14,16) 1.4996 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0896 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0884 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0884 -DE/DX = 0.0 ! ! R28 R(15,48) 1.0885 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3674 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0761 -DE/DX = 0.0 ! ! R31 R(18,20) 1.466 -DE/DX = 0.0 ! ! R32 R(19,23) 1.427 -DE/DX = 0.0 ! ! R33 R(20,21) 1.3989 -DE/DX = 0.0 ! ! R34 R(20,25) 1.3983 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3811 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0806 -DE/DX = 0.0 ! ! R37 R(22,23) 1.3987 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0801 -DE/DX = 0.0 ! ! R39 R(23,24) 1.3975 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3823 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0803 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0797 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3911 -DE/DX = 0.0 ! ! R44 R(26,31) 1.39 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3824 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0781 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3821 -DE/DX = 0.0 ! ! R48 R(29,30) 1.388 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0796 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3804 -DE/DX = 0.0 ! ! R51 R(30,43) 1.0798 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.5009 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2427 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7646 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.8906 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.1939 -DE/DX = 0.0 ! ! A6 A(5,6,10) 102.261 -DE/DX = 0.0 ! ! A7 A(10,7,11) 102.2912 -DE/DX = 0.0 ! ! A8 A(16,8,18) 112.1879 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.2517 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.5374 -DE/DX = 0.0 ! ! A11 A(7,10,32) 123.209 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.4296 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.5529 -DE/DX = 0.0 ! ! A14 A(7,11,33) 127.013 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.951 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.6032 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.0364 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7375 -DE/DX = 0.0 ! ! A19 A(13,12,45) 108.6327 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.7728 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.6417 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.4555 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.9934 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9088 -DE/DX = 0.0 ! ! A25 A(12,13,26) 111.1269 -DE/DX = 0.0 ! ! A26 A(14,13,26) 109.707 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.2603 -DE/DX = 0.0 ! ! A28 A(13,14,16) 109.8092 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6907 -DE/DX = 0.0 ! ! A30 A(15,14,16) 109.785 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.5289 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.7072 -DE/DX = 0.0 ! ! A33 A(14,15,46) 109.9171 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.3613 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.5095 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.7813 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.6996 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.5245 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.7816 -DE/DX = 0.0 ! ! A40 A(1,16,14) 123.24 -DE/DX = 0.0 ! ! A41 A(8,16,14) 122.9761 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.5477 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.6216 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8238 -DE/DX = 0.0 ! ! A45 A(8,18,17) 113.9787 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.4983 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.5215 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2149 -DE/DX = 0.0 ! ! A49 A(18,20,25) 119.8631 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.922 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.7991 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.2468 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.9495 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.745 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3121 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.9416 -DE/DX = 0.0 ! ! A57 A(19,23,22) 119.9635 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.0329 -DE/DX = 0.0 ! ! A59 A(22,23,24) 120.0035 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.7339 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.9401 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.3259 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.796 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2998 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.9031 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.532 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3077 -DE/DX = 0.0 ! ! A68 A(27,26,31) 117.1593 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.713 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7727 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.5143 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5095 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8655 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.6251 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1794 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.3176 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.5025 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.0507 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.5663 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3828 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.8212 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.8964 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.272 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9932 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 179.9926 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.031 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.5029 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.3054 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8185 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 71.2597 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -48.7645 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -168.1266 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.3694 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 176.2457 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.4687 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.752 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -176.0132 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 4.7035 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -77.2039 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.2638 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 42.9807 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 97.8564 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -24.6758 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -141.9589 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.1646 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.3638 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1029 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.6224 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.3371 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.5806 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.3599 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) -179.8334 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.6088 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8158 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 71.6255 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -167.4107 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -46.4471 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -167.6104 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -46.6466 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 74.317 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -48.217 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 72.7468 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -166.2896 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -56.1895 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5598 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.2293 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -176.6534 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -54.9041 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 63.3068 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 61.5169 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.7337 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.5229 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 4.8968 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -175.4859 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 124.5599 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -55.8228 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -114.9469 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 64.6704 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.4767 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.459 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.4981 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -63.2868 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.6956 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.7384 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.422 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.5956 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.4473 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 131.7766 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -48.7994 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -105.5966 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.8273 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 14.1971 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -166.379 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.5748 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.8851 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.4576 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0825 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 169.0324 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -10.9007 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -11.4505 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 168.6165 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7853 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -1.0003 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.281 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 178.9334 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.9405 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.3364 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.1249 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.729 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.2548 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8404 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -178.9696 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.616 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.7866 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) -0.0711 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1995 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6582 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9401 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.2045 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0826 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.938 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) 0.0543 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.5475 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.9091 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.3074 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) 179.5514 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) -0.5236 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.085 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.84 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 1.6407 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) -179.5613 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.7298 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.0682 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) 179.9841 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) -0.0742 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.0597 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.9986 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.8093 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) -0.0565 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2492 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) -179.9979 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2593 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.579 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) 179.9909 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.1708 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.9156 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) 0.1072 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -0.9262 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7346 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.902592 8.103175 6.706958 2 9 0 -1.697966 11.030864 3.033322 3 9 0 2.321130 9.169670 -0.074246 4 8 0 1.177304 8.315299 4.492336 5 7 0 1.079658 11.286660 4.980768 6 7 0 2.365460 11.070303 5.325503 7 7 0 2.158603 13.025042 4.211875 8 7 0 -0.480508 7.326305 6.511776 9 7 0 3.577051 4.015035 12.028603 10 6 0 2.968324 12.140068 4.844110 11 6 0 0.977277 12.448353 4.315568 12 6 0 0.046922 10.313802 5.240856 13 6 0 0.063481 9.133608 4.239505 14 6 0 -1.258134 8.319265 4.395884 15 6 0 -1.262516 7.089592 3.487092 16 6 0 -1.427901 7.895382 5.824325 17 6 0 -2.170533 7.374848 8.072289 18 6 0 -0.877206 7.027840 7.795476 19 6 0 2.820730 4.525174 11.313080 20 6 0 0.069098 6.385313 8.712489 21 6 0 -0.209383 6.270710 10.078589 22 6 0 0.686354 5.659811 10.934071 23 6 0 1.889808 5.153215 10.432563 24 6 0 2.181378 5.264879 9.070393 25 6 0 1.275715 5.875520 8.223224 26 6 0 0.192752 9.629654 2.811895 27 6 0 1.221326 9.171600 1.995007 28 6 0 1.317694 9.627936 0.693627 29 6 0 0.424057 10.533389 0.153381 30 6 0 -0.604302 11.000362 0.960184 31 6 0 -0.697943 10.542415 2.259044 32 1 0 4.029020 12.289412 4.960277 33 1 0 0.037514 12.824264 3.946802 34 1 0 0.991854 7.854064 5.328287 35 1 0 -2.085137 8.975090 4.125316 36 1 0 -2.727365 7.232211 8.982015 37 1 0 -1.127599 6.672471 10.482506 38 1 0 0.464468 5.577892 11.988006 39 1 0 3.110695 4.872368 8.683994 40 1 0 1.494920 5.956741 7.169186 41 1 0 1.937664 8.464713 2.381695 42 1 0 0.534546 10.864829 -0.868153 43 1 0 -1.328844 11.713584 0.596341 44 1 0 -0.907545 10.831526 5.209447 45 1 0 0.199145 9.921035 6.243299 46 1 0 -0.412095 6.452178 3.721656 47 1 0 -2.178046 6.518127 3.627612 48 1 0 -1.197689 7.387421 2.442120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.849546 0.000000 3 F 8.626089 5.410560 0.000000 4 O 4.647053 4.215471 4.784554 0.000000 5 N 5.382623 3.401937 5.619258 3.012820 0.000000 6 N 6.201987 4.665520 5.724653 3.113828 1.348680 7 N 7.487718 4.498762 5.767247 4.819055 2.185702 8 N 2.551101 5.225476 7.390727 2.793669 4.523551 9 N 9.328374 12.568323 13.214634 9.002576 10.430028 10 C 7.364399 5.126748 5.782071 4.237965 2.077026 11 C 6.297039 3.287910 5.641469 4.141665 1.342573 12 C 3.966858 2.903793 5.893332 2.414965 1.442444 13 C 3.993458 2.856072 4.868955 1.405047 2.493536 14 C 2.844645 3.066398 5.789333 2.437351 3.822668 15 C 3.752964 3.991134 5.463733 2.909570 5.033113 16 C 1.731166 4.206409 7.104377 2.955946 4.301187 17 C 1.711870 6.243473 9.474305 4.990844 5.951766 18 C 2.538386 6.275026 8.760668 4.097474 5.467124 19 C 8.171589 11.458490 12.308213 7.974236 9.425879 20 C 3.975443 7.546960 9.488467 4.771023 6.242610 21 C 4.688198 8.631960 10.857602 6.108148 7.266991 22 C 6.059624 9.846574 11.669389 6.984883 8.201093 23 C 6.749037 10.107801 11.256597 6.767033 8.246063 24 C 6.283988 9.205549 9.944413 5.592123 7.362110 25 C 4.971897 7.896545 8.988454 4.458893 6.311291 26 C 5.204115 2.363733 3.615437 2.349629 2.869893 27 C 6.352221 3.613478 2.343370 2.640424 3.661737 28 C 7.503058 4.066521 1.344068 4.021557 4.603000 29 C 7.740925 3.611721 2.347430 4.930907 4.929594 30 C 6.833831 2.344127 3.602726 4.781191 4.368385 31 C 5.531212 1.355778 4.055056 3.669358 3.334899 32 H 8.283883 6.172152 6.164098 4.913738 3.115231 33 H 6.208975 2.657559 5.894047 4.682680 2.125883 34 H 4.138780 4.753320 5.717093 0.972596 3.451259 35 H 2.844881 2.359779 6.090104 3.348664 4.011369 36 H 2.442368 7.132767 10.547839 6.047870 6.851420 37 H 4.410473 8.649350 11.383090 6.625224 7.512113 38 H 6.753044 10.705017 12.721870 8.011654 9.059242 39 H 7.106786 9.642634 9.787593 5.758626 7.679983 40 H 4.915175 7.283310 7.966983 3.581787 5.776646 41 H 6.501284 4.497505 2.583729 2.248394 3.931252 42 H 8.764871 4.498131 2.587613 5.970602 5.889394 43 H 7.269895 2.557584 4.499277 5.745250 5.020593 44 H 3.696844 2.323794 6.411202 3.345481 2.051443 45 H 3.624965 3.890334 6.706619 2.569252 2.057722 46 H 4.223789 4.805375 5.409635 2.567364 5.213723 47 H 3.538321 4.576948 6.401329 3.903326 5.931490 48 H 4.648424 3.724846 4.678739 3.271840 5.180262 6 7 8 9 10 6 N 0.000000 7 N 2.259195 0.000000 8 N 4.850185 6.688053 0.000000 9 N 9.806953 12.012222 7.606818 0.000000 10 C 1.318931 1.355931 6.152061 10.862948 0.000000 11 C 2.201372 1.318656 5.760541 11.720519 2.082946 12 C 2.440303 3.587315 3.289157 9.910085 3.468032 13 C 3.198326 4.419679 2.953893 9.960674 4.224034 14 C 4.643580 5.818272 2.463265 10.008188 5.715102 15 C 5.691048 6.889045 3.133095 10.287455 6.726724 16 C 4.971774 6.463468 1.301534 8.865647 6.189101 17 C 6.463471 8.097464 2.300813 7.744384 7.715977 18 C 5.740833 7.617400 1.376349 6.843739 7.045108 19 C 8.882402 11.095643 6.465062 1.159412 9.992795 20 C 6.220458 8.289003 2.455743 5.377784 7.515789 21 C 7.228952 9.254550 3.729604 4.819513 8.482155 22 C 7.971754 10.079786 4.867798 3.501345 9.180890 23 C 7.830725 10.036677 5.070827 2.586423 9.011666 24 C 6.910937 9.155647 4.228669 3.501574 8.108575 25 C 6.047323 8.245368 2.849237 4.820629 7.316276 26 C 3.621375 4.165715 4.409968 11.310400 4.258624 27 C 4.000789 4.543348 5.167451 11.524437 4.470032 28 C 4.963115 4.962412 6.510138 12.848776 5.124637 29 C 5.550510 5.068368 7.178636 13.908674 5.572939 30 C 5.280188 4.722972 6.658393 13.740029 5.398839 31 C 4.366494 4.258738 5.336325 12.503061 4.761993 32 H 2.094528 2.144695 6.882980 10.891778 1.077439 33 H 3.224364 2.146997 6.088924 12.467812 3.140531 34 H 3.497284 5.417259 1.961383 8.143440 4.744543 35 H 5.063415 5.866765 3.314893 10.914415 6.005932 36 H 7.351047 8.954542 3.340553 7.705685 8.581968 37 H 7.624768 9.511841 4.075895 5.620153 8.857918 38 H 8.841341 10.899466 5.825720 3.483152 10.018318 39 H 7.088671 9.347323 4.861798 3.484095 8.220976 40 H 5.505045 7.690711 2.492029 5.632001 6.768340 41 H 3.954506 4.918839 4.919461 10.749421 4.542464 42 H 6.461875 5.754195 8.247111 14.916529 6.338727 43 H 6.035450 5.191753 7.413519 14.629835 6.057317 44 H 3.283754 3.899734 3.763641 10.633769 4.107080 45 H 2.618414 4.195358 2.695668 8.930892 3.814471 46 H 5.622652 7.074698 2.924645 9.531963 6.711127 47 H 6.651961 7.841418 3.442847 10.486338 7.718238 48 H 5.879928 6.795550 4.132818 11.228170 6.761130 11 12 13 14 15 11 C 0.000000 12 C 2.505599 0.000000 13 C 3.439235 1.547848 0.000000 14 C 4.696049 2.528898 1.560216 0.000000 15 C 5.866802 3.896902 2.549980 1.529058 0.000000 16 C 5.365703 2.892108 2.503813 1.499648 2.477763 17 C 7.054226 4.644520 4.772242 3.903890 4.682937 18 C 6.703046 4.263525 4.238406 3.656517 4.326020 19 C 10.730342 8.835957 8.881191 8.881434 9.192128 20 C 7.544412 5.242686 5.249834 4.912718 5.438197 21 C 8.531345 6.309988 6.508882 6.131036 6.725139 22 C 9.485437 7.381138 7.567857 7.321313 7.829423 23 C 9.563962 7.548623 7.585050 7.508323 7.869325 24 C 8.698306 6.686770 6.541410 6.558244 6.809056 25 C 7.652514 5.486602 5.287218 5.200078 5.508859 26 C 3.289617 2.527682 1.516853 2.516189 3.004266 27 C 4.022645 3.635847 2.525830 3.555053 3.567989 28 C 4.603162 4.771013 3.793503 4.696192 4.572103 29 C 4.614861 5.106158 4.334260 5.072568 5.081132 30 C 3.982044 4.384017 3.832055 4.406791 4.702407 31 C 3.266229 3.081929 2.546905 3.134053 3.707942 32 H 3.123146 4.454084 5.118995 6.635857 7.563648 33 H 1.077243 2.824374 3.702336 4.709076 5.898126 34 H 4.704604 2.636446 1.919520 2.479563 3.009419 35 H 4.634450 2.753589 2.157481 1.089609 2.153866 36 H 7.918853 5.584723 5.821987 4.936894 5.688611 37 H 8.707608 6.489506 6.815492 6.306817 7.009138 38 H 10.311765 8.253921 8.534821 8.253654 8.805296 39 H 9.001676 7.130997 6.870020 7.025359 7.144848 40 H 7.110000 4.979872 4.552420 4.566402 4.737575 41 H 4.531180 3.894719 2.722396 3.780375 3.654314 42 H 5.438246 6.153161 5.413612 6.115854 6.037384 43 H 4.437424 5.042186 4.676268 5.095382 5.453636 44 H 2.639261 1.086292 2.183255 2.663879 4.134560 45 H 3.272456 1.087350 2.157229 2.846449 4.213099 46 H 6.183623 4.175021 2.772076 2.157864 1.088362 47 H 6.752549 4.686169 3.498513 2.163464 1.088353 48 H 5.818360 4.236234 2.805408 2.165451 1.088518 16 17 18 19 20 16 C 0.000000 17 C 2.424005 0.000000 18 C 2.222910 1.367382 0.000000 19 C 7.715931 6.598187 5.684330 0.000000 20 C 3.586475 2.530806 1.466031 4.218373 0.000000 21 C 4.714139 3.015041 2.496366 3.708430 1.398897 22 C 5.964675 4.392374 3.763908 2.446756 2.417185 23 C 6.305754 5.195471 4.257325 1.427011 2.791363 24 C 5.521177 4.938351 3.753450 2.446544 2.417684 25 C 4.140543 3.761302 2.479089 3.709140 1.398283 26 C 3.835225 6.192012 5.722790 10.258271 6.734839 27 C 4.828127 7.187933 6.530312 10.534412 7.363124 28 C 6.071581 8.466923 7.874919 11.877293 8.739323 29 C 6.522917 8.911643 8.507866 12.898898 9.517924 30 C 5.829158 8.135076 7.910539 12.682324 9.047120 31 C 4.500094 6.782021 6.560217 11.426452 7.714713 32 H 7.059183 8.501295 7.732629 10.104527 8.038561 33 H 5.474159 7.182705 7.017659 11.440421 8.010797 34 H 2.470420 4.214248 3.203600 7.088303 3.802832 35 H 2.117631 4.259890 4.326771 9.774110 5.691206 36 H 3.478420 1.076108 2.207426 6.598733 2.934294 37 H 4.825385 2.718490 2.721969 4.570563 2.155807 38 H 6.851480 5.050259 4.634625 2.667530 3.396653 39 H 6.157530 5.876050 4.619403 2.667716 3.397224 40 H 3.756309 4.032637 2.677027 4.580286 2.144395 41 H 4.847975 7.102671 6.268741 9.801500 6.920578 42 H 7.580110 9.971405 9.579874 13.921217 10.586379 43 H 6.474588 8.684634 8.601611 13.555098 9.809005 44 H 3.044633 4.662578 4.599619 9.535431 5.744036 45 H 2.631746 3.929840 3.455194 7.854343 4.314527 46 H 2.745162 4.782409 4.140498 8.473147 5.014423 47 H 2.699092 4.526498 4.395803 9.382220 5.560870 48 H 3.427876 5.713614 5.374982 10.150570 6.475068 21 22 23 24 25 21 C 0.000000 22 C 1.381083 0.000000 23 C 2.404308 1.398732 0.000000 24 C 2.782785 2.421645 1.397494 0.000000 25 C 2.409164 2.782547 2.404167 1.382319 0.000000 26 C 8.015551 9.053896 8.999616 7.885094 6.674490 27 C 8.706686 9.619029 9.369452 8.139119 7.046828 28 C 10.083673 11.000514 10.733002 9.484326 8.412920 29 C 10.820418 11.834012 11.694285 10.505165 9.356465 30 C 10.279634 11.387084 11.407703 10.316554 9.085715 31 C 8.923645 10.050482 10.126517 9.085007 7.826025 32 H 8.965821 9.529493 9.243779 8.345712 7.704903 33 H 8.978243 10.028575 10.214749 9.380387 8.252634 34 H 5.149306 6.027677 5.844189 4.703425 3.517936 35 H 6.802469 8.064203 8.377845 7.511498 6.139667 36 H 2.909844 4.235143 5.267315 5.289042 4.294301 37 H 1.080593 2.125986 3.378665 3.863251 3.393436 38 H 2.140080 1.080150 2.152056 3.399738 3.862679 39 H 3.863053 3.400050 2.151031 1.080277 2.141443 40 H 3.386422 3.862164 3.383966 2.136467 1.079650 41 H 8.286473 9.087154 8.705446 7.418694 6.423827 42 H 11.894979 12.899912 12.734420 11.525893 10.396907 43 H 10.990500 12.148162 12.253548 11.212360 9.951686 44 H 6.707982 7.877720 8.206665 7.445530 6.197699 45 H 5.310482 6.356001 6.568134 5.796680 4.630907 46 H 6.362753 7.338485 7.212652 6.061747 4.842040 47 H 6.749219 7.894671 8.044737 7.085131 5.784553 48 H 7.780711 8.868342 8.852768 7.736749 6.467205 26 27 28 29 30 26 C 0.000000 27 C 1.391073 0.000000 28 C 2.398449 1.382433 0.000000 29 C 2.817434 2.425221 1.382135 0.000000 30 C 2.437820 2.783550 2.376695 1.387991 0.000000 31 C 1.390005 2.373277 2.711015 2.385956 1.380406 32 H 5.138756 5.137774 5.713060 6.259842 6.255403 33 H 3.393766 4.307305 4.736933 4.448323 3.557870 34 H 3.181747 3.591561 4.973216 5.854984 5.614911 35 H 2.709669 3.938214 4.876675 4.949810 4.038893 36 H 7.234998 8.256613 9.528871 9.938512 9.113513 37 H 8.326256 9.154274 10.513629 11.135760 10.472779 38 H 10.034521 10.646482 12.028876 12.830313 12.335246 39 H 8.101094 8.172861 9.469755 10.584732 10.536165 40 H 5.845674 6.097728 7.445934 8.444760 8.270220 41 H 2.141700 1.078127 2.141734 3.396441 3.861581 42 H 3.896823 3.396524 2.140650 1.079625 2.158277 43 H 3.400985 3.862812 3.370988 2.159106 1.079828 44 H 2.898863 4.197626 5.176191 5.236970 4.263413 45 H 3.443759 4.433338 5.668856 6.124759 5.451768 46 H 3.360038 3.611736 4.716627 5.485255 5.324345 47 H 3.995957 4.611078 5.522624 5.912998 5.448143 48 H 2.664145 3.038888 3.795298 4.214914 3.949884 31 32 33 34 35 31 C 0.000000 32 H 5.717765 0.000000 33 H 2.931938 4.152748 0.000000 34 H 4.416208 5.388146 5.246156 0.000000 35 H 2.804244 7.004627 4.399279 3.488798 0.000000 36 H 7.763654 9.348710 8.016793 5.250620 5.199769 37 H 9.098703 9.414657 9.050827 5.696860 6.828821 38 H 10.984096 10.350821 10.832966 7.057687 8.936628 39 H 9.377374 8.349967 9.752851 4.963947 8.038069 40 H 7.067286 7.169634 7.724678 2.691062 5.585013 41 H 3.358320 5.064700 5.006578 3.154339 4.414026 42 H 3.376735 6.943442 5.222090 6.904325 5.947149 43 H 2.129379 6.934135 3.784989 6.532446 4.530452 44 H 2.971934 5.153366 2.541341 3.533712 2.451207 45 H 4.131001 4.682232 3.705235 2.395413 3.255550 46 H 4.353272 7.438480 6.391895 2.552963 3.054030 47 H 4.500952 8.579708 6.691633 3.837355 2.508587 48 H 3.199570 7.595336 5.774865 3.652645 2.478186 36 37 38 39 40 36 H 0.000000 37 H 2.263633 0.000000 38 H 4.686208 2.449349 0.000000 39 H 6.304017 4.943497 4.291477 0.000000 40 H 4.768738 4.285787 4.942306 2.466018 0.000000 41 H 8.175926 8.844835 10.138306 7.348464 5.422730 42 H 10.993715 12.213765 13.900986 11.566748 9.466280 43 H 9.610311 11.099080 13.062645 11.485725 9.182438 44 H 5.522598 6.719473 8.685157 7.983126 5.777191 45 H 4.826468 5.503117 7.206590 6.318478 4.272227 46 H 5.800026 6.802174 8.358545 6.287341 3.970847 47 H 5.429668 6.936630 8.818339 7.499754 5.133087 48 H 6.718201 8.072414 9.857033 7.990536 5.625134 41 42 43 44 45 41 H 0.000000 42 H 4.276776 0.000000 43 H 4.940924 2.517409 0.000000 44 H 4.657595 6.246435 4.715534 0.000000 45 H 4.478315 7.181642 6.118506 1.767090 0.000000 46 H 3.371521 6.436922 6.187925 4.651632 4.331889 47 H 4.720230 6.816441 6.074744 4.766737 4.906387 48 H 3.315818 5.104009 4.705293 4.427657 4.776956 46 47 48 46 H 0.000000 47 H 1.769683 0.000000 48 H 1.768912 1.766964 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2389095 0.0704137 0.0657435 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.30914 -24.91494 -24.90104 -19.31973 -14.57246 Alpha occ. eigenvalues -- -14.50558 -14.50274 -14.48826 -14.47394 -10.40397 Alpha occ. eigenvalues -- -10.39990 -10.39611 -10.39403 -10.37524 -10.36526 Alpha occ. eigenvalues -- -10.35973 -10.35973 -10.35907 -10.35471 -10.35372 Alpha occ. eigenvalues -- -10.34649 -10.34193 -10.34025 -10.33776 -10.33726 Alpha occ. eigenvalues -- -10.33057 -10.33054 -10.32822 -10.32778 -10.32511 Alpha occ. eigenvalues -- -10.30393 -8.09670 -6.03341 -6.02991 -6.02738 Alpha occ. eigenvalues -- -1.27217 -1.26225 -1.11622 -1.07249 -1.01635 Alpha occ. eigenvalues -- -0.94389 -0.93729 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-0.309508 4 O -0.585905 5 N -0.296974 6 N -0.289358 7 N -0.516467 8 N -0.523280 9 N -0.519311 10 C 0.203122 11 C 0.284673 12 C -0.050878 13 C 0.215466 14 C -0.143979 15 C -0.319729 16 C 0.063485 17 C -0.363147 18 C 0.262789 19 C 0.259700 20 C 0.067996 21 C -0.131153 22 C -0.091186 23 C 0.043823 24 C -0.086008 25 C -0.123468 26 C -0.012481 27 C -0.155295 28 C 0.344460 29 C -0.154414 30 C -0.150634 31 C 0.314728 32 H 0.141525 33 H 0.165357 34 H 0.343698 35 H 0.148658 36 H 0.187205 37 H 0.138106 38 H 0.150156 39 H 0.149465 40 H 0.143994 41 H 0.152530 42 H 0.147991 43 H 0.151131 44 H 0.159504 45 H 0.161759 46 H 0.132458 47 H 0.133573 48 H 0.133940 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.330799 2 F -0.308920 3 F -0.309508 4 O -0.242206 5 N -0.296974 6 N -0.289358 7 N -0.516467 8 N -0.523280 9 N -0.519311 10 C 0.344647 11 C 0.450030 12 C 0.270385 13 C 0.215466 14 C 0.004680 15 C 0.080241 16 C 0.063485 17 C -0.175942 18 C 0.262789 19 C 0.259700 20 C 0.067996 21 C 0.006953 22 C 0.058970 23 C 0.043823 24 C 0.063458 25 C 0.020526 26 C -0.012481 27 C -0.002765 28 C 0.344460 29 C -0.006422 30 C 0.000497 31 C 0.314728 Electronic spatial extent (au): = 100063.9981 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -11.0271 Y= 0.5915 Z= -1.9659 Tot= 11.2166 Quadrupole moment (field-independent basis, Debye-Ang): XX= -193.8875 YY= -199.8169 ZZ= -219.4818 XY= -89.0442 XZ= -83.8872 YZ= 6.7584 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.5079 YY= 4.5785 ZZ= -15.0864 XY= -89.0442 XZ= -83.8872 YZ= 6.7584 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -265.3142 YYY= -5204.8442 ZZZ= -3765.3724 XYY= -920.4214 XXY= -1601.5121 XXZ= -1167.3513 XZZ= -935.8413 YZZ= -1404.8823 YYZ= -1066.3806 XYZ= -519.3816 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3578.7341 YYYY= -96300.3542 ZZZZ= -57354.5477 XXXY= -1844.8418 XXXZ= -2390.5045 YYYX= -10773.0680 YYYZ= -25716.8492 ZZZX= -11487.0230 ZZZY= -22237.5431 XXYY= -15257.4641 XXZZ= -10393.9577 YYZZ= -20207.8068 XXYZ= -8036.4505 YYXZ= -4568.9653 ZZXY= -5002.5477 N-N= 3.134606887371D+03 E-N=-1.047273229184D+04 KE= 1.783951044925D+03 KNOWLEDGE IS EXPERIMENT'S DAUGHTER. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Sat Feb 17 23:34:34 2024. Job cpu time: 2 days 7 hours 0 minutes 41.9 seconds. Elapsed time: 0 days 13 hours 46 minutes 29.6 seconds. File lengths (MBytes): RWF= 299 Int= 0 D2E= 0 Chk= 29 Scr= 1